Material ID stringlengths 7 7 | Database stringclasses 1
value | Reduced Formula stringlengths 1 20 | CIF stringlengths 758 2.1k | condition_vector stringlengths 203 239 | is_novel stringclasses 2
values | is_comp_novel stringclasses 2
values | token_count stringclasses 482
values |
|---|---|---|---|---|---|---|---|
1532947 | COD | Rb2TbF6 | data_[Rb8Tb4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Tb 1.1000 1.7500 0.9815
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.8298]
_cell_length_b [11.8385]
_cell_length_c [7.2013]
_ce... | [0.29,0.29,0.326,0.32,0.323,0.166,0.512,0.438,0.216,0.166,0.472,0.564,0.526,0.434,0.218,0.323,0.443,0.647,0.469,0.597,1.0,0.751,0.61,0.589,0.528,0.477,0.347,0.34,0.298,0.254,0.238,0.221,0.204,0.187,0.181,0.178,0.167,0.153,0.141,0.141] | False | False | 431 |
9008377 | COD | Mn4Be3Si3SO12 | data_[Mn8Be6Si6S2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
Be 1.5700 1.0500 0.5900
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_... | [0.296,0.523,0.523,0.458,0.385,0.973,0.973,0.973,0.764,0.764,0.835,0.61,0.715,0.788,0.788,0.74,0.74,0.27,0.553,0.69,1.0,0.467,0.467,0.201,0.139,0.102,0.102,0.102,0.102,0.102,0.096,0.091,0.091,0.085,0.085,0.081,0.081,0.077,0.06,0.059] | False | False | 495 |
1530788 | COD | CeNi5Sn | data_[Ce4Ni20Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.9049]
_cell_length_b [4.9049]
_cell_length_c [19.731... | [0.407,0.457,0.383,0.513,0.476,0.426,0.866,0.518,0.517,0.718,0.764,0.733,0.541,0.344,0.405,0.745,0.808,0.471,0.767,0.473,1.0,0.659,0.639,0.53,0.514,0.432,0.336,0.249,0.228,0.226,0.2,0.178,0.174,0.169,0.166,0.165,0.135,0.131,0.128,0.12] | False | False | 495 |
1007080 | COD | KMg(PO3)3 | data_[K2Mg2P6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mg 1.3100 1.5000 0.8600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-6c2]
_cell_length_a [6.6050]
_cell_length_b [6.6050]... | [0.266,0.364,0.317,0.347,0.202,0.476,0.632,0.545,0.655,0.53,0.464,0.683,0.172,0.708,0.409,0.873,0.514,0.727,0.655,0.446,1.0,0.698,0.585,0.326,0.312,0.213,0.159,0.143,0.135,0.125,0.108,0.09,0.09,0.083,0.081,0.073,0.071,0.062,0.06,0.059] | False | False | 465 |
9003401 | COD | LiAl(SiO3)2 | data_[Li4Al4Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.5030]
_cell_length_b [8.65... | [0.336,0.358,0.228,0.432,0.314,0.299,0.53,0.646,0.661,0.479,0.8,0.794,0.672,0.224,0.867,0.718,0.345,0.794,0.405,0.456,1.0,0.541,0.535,0.377,0.348,0.331,0.268,0.18,0.16,0.141,0.135,0.108,0.107,0.097,0.097,0.093,0.093,0.092,0.086,0.081] | False | False | 494 |
2102997 | COD | SrV3O7 | data_[Sr2V6O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [5.2894]
_cell_length_b [10.5470]
_cell_length_c [5.2697]
_cell... | [0.326,0.542,0.281,0.377,0.187,0.378,0.645,0.643,0.265,0.551,0.424,0.644,0.39,0.578,0.39,0.477,0.737,0.792,0.62,0.465,1.0,0.318,0.292,0.229,0.22,0.177,0.126,0.125,0.123,0.111,0.11,0.097,0.096,0.091,0.078,0.076,0.053,0.049,0.049,0.046] | False | False | 462 |
1538001 | COD | TaIr3 | data_[Ta1Ir3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.8860]
_cell_length_b [3.8860]
_cell_length_c [3.8860]
_cell_angle_alpha [90.0000]
_cell_... | [0.447,0.519,0.914,0.759,0.965,0.254,0.362,0.585,0.646,0.812,0.812,0.863,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.49,0.39,0.32,0.116,0.001,0.001,0.0,0.0,0.0,0.0,0.0,-100,-100,-100,-100,-100,-100,-100,-100] | True | False | 304 |
1522133 | COD | KZnPO4 | data_[K4Zn4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [8.7305]
_cell_length_b [9.1651... | [0.306,0.312,0.375,0.372,0.314,0.156,0.226,0.597,0.524,0.359,0.213,0.658,0.667,0.215,0.293,0.566,0.405,0.833,0.692,0.629,1.0,0.848,0.676,0.509,0.403,0.402,0.349,0.331,0.309,0.307,0.252,0.173,0.171,0.142,0.128,0.106,0.105,0.102,0.101,0.1] | False | False | 521 |
4331657 | COD | Na5Hf2F13 | data_[Na10Hf4F26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Hf 1.3000 1.5500 0.8500
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.6270]
_cell_length_b [5.5159]
_cell_length_c [8.4317]
_c... | [0.198,0.324,0.318,0.236,0.195,0.22,0.532,0.529,0.171,0.301,0.225,0.349,0.51,0.536,0.551,0.621,0.274,0.508,0.412,0.454,1.0,0.744,0.605,0.392,0.357,0.328,0.31,0.279,0.256,0.23,0.208,0.18,0.149,0.133,0.127,0.115,0.11,0.109,0.108,0.102] | False | False | 528 |
4502443 | COD | CaCO3 | data_[Ca6C6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [4.9758]
_cell_length_b [4.9758]
_cell_length_c [16.9921]
_cell... | [0.328,0.541,0.53,0.44,0.481,0.401,0.64,0.721,0.257,0.526,0.935,0.677,0.733,0.631,0.685,0.814,0.91,0.947,0.784,0.681,1.0,0.229,0.214,0.21,0.157,0.141,0.115,0.085,0.084,0.067,0.067,0.065,0.048,0.042,0.037,0.037,0.036,0.034,0.03,0.03] | False | False | 371 |
1530146 | COD | Rb2Hg2PdBr8 | data_[Rb4Hg4Pd2Br16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Hg 2.0000 1.5000 1.2450
Pd 2.2000 1.4000 0.8462
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.8520]
_cell_length_b [7... | [0.323,0.358,0.164,0.3,0.297,0.356,0.279,0.172,0.59,0.209,0.423,0.496,0.519,0.287,0.572,0.365,0.592,0.516,0.441,0.618,1.0,0.637,0.563,0.531,0.484,0.467,0.434,0.397,0.362,0.36,0.326,0.323,0.275,0.226,0.225,0.217,0.21,0.182,0.148,0.144] | True | True | 495 |
1536567 | COD | Cu3SbSe3 | data_[Cu12Sb4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.9865]
_cell_length_b [10.6138]
_cell_length_c [6.8372]
... | [0.368,0.302,0.346,0.375,0.265,0.561,0.541,0.402,0.54,0.561,0.376,0.34,0.48,0.543,0.497,0.329,0.574,0.866,0.546,0.29,1.0,0.618,0.417,0.381,0.367,0.315,0.313,0.237,0.229,0.226,0.224,0.211,0.21,0.202,0.198,0.184,0.171,0.167,0.155,0.148] | False | False | 433 |
1535390 | COD | In2P2O7 | data_[In8P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5498]
_cell_length_b [10.4120]
_cell_length_c [8.4611]
_ce... | [0.328,0.325,0.317,0.327,0.28,0.272,0.367,0.311,0.262,0.243,0.182,0.31,0.46,0.51,0.573,0.153,0.135,0.638,0.309,0.261,1.0,0.799,0.709,0.375,0.338,0.306,0.277,0.268,0.252,0.248,0.23,0.224,0.207,0.206,0.183,0.182,0.179,0.17,0.165,0.152] | False | False | 620 |
1533708 | COD | NaGdO2 | data_[Na4Gd4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Gd 1.2000 1.8000 1.0750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [4.6607]
_cell_length_b [4.6607]
_cell_length_c [10.5191]
... | [0.232,0.356,0.429,0.583,0.379,0.492,0.355,0.731,0.664,0.745,0.62,0.527,0.566,0.697,0.958,0.94,0.821,0.669,0.987,0.921,1.0,0.797,0.493,0.359,0.32,0.28,0.227,0.219,0.173,0.165,0.16,0.149,0.133,0.125,0.125,0.072,0.063,0.057,0.05,0.048] | True | False | 367 |
9001731 | COD | LiScSiO4 | data_[Li4Sc4Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sc 1.3600 1.6000 0.8850
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.2864]
_cell_length_b [5.8... | [0.397,0.284,0.337,0.229,0.584,0.255,0.411,0.445,0.697,0.638,0.192,0.443,0.702,0.358,0.61,0.547,0.776,0.424,0.466,0.582,1.0,0.669,0.557,0.534,0.36,0.293,0.289,0.265,0.255,0.232,0.227,0.201,0.167,0.156,0.155,0.142,0.14,0.138,0.136,0.12] | False | False | 491 |
1538288 | COD | Rb2Na4Co2O5 | data_[Rb4Na8Co4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [6.4760]
_cell_length_b [... | [0.364,0.396,0.193,0.437,0.306,0.391,0.687,0.343,0.528,0.684,0.598,0.782,0.364,0.653,0.931,0.632,0.704,0.601,0.707,0.842,1.0,0.553,0.485,0.481,0.348,0.324,0.275,0.261,0.238,0.221,0.202,0.185,0.125,0.106,0.079,0.073,0.067,0.064,0.061,0.061] | False | False | 495 |
1538193 | COD | Pr(SiPt)2 | data_[Pr2Si4Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Si 1.9000 1.1000 0.5400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.2453]
_cell_length_b [4.2453]
_cell_length_c [9.7866]
_... | [0.39,0.473,0.201,0.812,0.639,0.408,0.723,0.533,0.385,0.687,0.254,0.518,0.823,0.331,0.623,0.909,0.571,0.722,0.766,0.868,1.0,0.359,0.263,0.241,0.196,0.175,0.169,0.135,0.125,0.12,0.107,0.097,0.093,0.092,0.062,0.059,0.04,0.037,0.033,0.031] | True | False | 368 |
1530793 | COD | Na3Mg2P5O16 | data_[Na6Mg4P10O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.1740]
_cell_length_b [6.844... | [0.245,0.153,0.218,0.106,0.365,0.352,0.352,0.212,0.288,0.32,0.215,0.262,0.321,0.359,0.361,0.218,0.375,0.352,0.427,0.403,1.0,0.929,0.854,0.759,0.746,0.736,0.637,0.586,0.569,0.539,0.533,0.499,0.458,0.401,0.38,0.338,0.317,0.258,0.244,0.242] | False | False | 749 |
9003118 | COD | KCl | data_[K4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.1573]
_cell_length_b [6.1573]
_cell_length_c [6.1573]
_cell_angle_alpha [90.0000]
_cell_an... | [0.322,0.461,0.757,0.571,0.841,0.668,0.278,0.545,0.735,0.902,0.902,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.668,0.257,0.218,0.186,0.097,0.006,0.004,0.001,0.001,0.001,-100,-100,-100,-100,-100,-100,-100,-100,-100] | False | False | 304 |
1510109 | COD | Cs3AuO | data_[Cs6Au2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.8300]
_cell_length_b [7.8300]
_cell_length_c [7.0600]
_... | [0.325,0.28,0.522,0.595,0.408,0.292,0.515,0.62,0.838,0.801,0.961,0.758,0.806,0.202,0.576,0.673,0.656,0.884,0.956,0.252,1.0,0.306,0.268,0.227,0.201,0.192,0.192,0.157,0.128,0.104,0.092,0.087,0.075,0.054,0.047,0.045,0.041,0.04,0.032,0.027] | True | True | 367 |
4001302 | COD | Sr2MgMoO6 | data_[Sr2Mg1Mo1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5661]
_cell_length_b [5.5667... | [0.357,0.357,0.356,0.356,0.356,0.356,0.509,0.512,0.513,0.217,0.217,0.217,0.745,0.745,0.745,0.745,0.748,0.748,0.636,0.217,1.0,0.992,0.974,0.974,0.966,0.956,0.763,0.734,0.717,0.311,0.308,0.291,0.221,0.214,0.214,0.212,0.208,0.207,0.202,0.201] | False | False | 490 |
9009210 | COD | SiNi2 | data_[Si4Ni8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [4.9900]
_cell_length_b [3.7200]
_cell_length_c [7.0300]
_cell_angle_alpha [90.0000]
_cell_a... | [0.508,0.507,0.485,0.544,0.44,0.495,0.474,0.362,0.55,0.596,0.759,0.936,0.84,0.966,0.743,0.993,1.0,0.992,0.632,0.864,1.0,0.934,0.703,0.648,0.486,0.412,0.316,0.258,0.249,0.246,0.209,0.194,0.166,0.154,0.15,0.134,0.127,0.124,0.111,0.103] | True | False | 335 |
9013816 | COD | RbBaSc(SiO3)3 | data_[Rb4Ba4Sc4Si12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ba 0.8900 2.1500 1.4900
Sc 1.3600 1.6000 0.8850
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_len... | [0.346,0.348,0.349,0.337,0.336,0.336,0.287,0.285,0.288,0.345,0.345,0.349,0.127,0.543,0.544,0.549,0.193,0.504,0.503,0.606,1.0,0.995,0.972,0.821,0.816,0.8,0.56,0.537,0.536,0.357,0.347,0.316,0.275,0.243,0.241,0.222,0.214,0.212,0.201,0.195] | False | False | 812 |
9001069 | COD | Co2SiO4 | data_[Co8Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.2960]
_cell_length_b [5.9980]
_cell_length_c [4.7810]
_ce... | [0.405,0.357,0.578,0.395,0.282,0.385,0.693,0.58,0.688,0.64,0.418,0.629,0.739,0.228,0.387,0.794,0.44,0.423,0.558,0.746,1.0,0.865,0.794,0.706,0.696,0.389,0.296,0.274,0.221,0.187,0.173,0.171,0.15,0.149,0.141,0.138,0.126,0.122,0.118,0.111] | False | False | 462 |
1535882 | COD | K3ScSi2O7 | data_[K6Sc2Si4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sc 1.3600 1.6000 0.8850
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.6065]
_cell_length_b [5.... | [0.355,0.356,0.51,0.469,0.144,0.742,0.633,0.216,0.632,0.71,0.44,0.844,0.819,0.29,0.912,0.615,0.942,0.894,0.917,0.715,1.0,0.738,0.424,0.344,0.235,0.226,0.21,0.173,0.164,0.134,0.116,0.104,0.097,0.095,0.063,0.061,0.058,0.049,0.047,0.04] | False | False | 496 |
9017278 | COD | NaAl(SiO3)2 | data_[Na4Al4Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.0340]
_cell_length_b [8.18... | [0.358,0.428,0.365,0.417,0.37,0.422,0.796,0.537,0.241,0.67,0.468,0.686,0.512,0.481,0.734,0.805,0.319,0.535,0.856,0.928,1.0,0.529,0.468,0.445,0.309,0.274,0.241,0.231,0.213,0.208,0.188,0.172,0.17,0.167,0.162,0.141,0.127,0.118,0.113,0.108] | False | False | 494 |
2107053 | COD | Sr3Fe2O7 | data_[Sr12Fe8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.8740]
_cell_length_b [3.8740]
_cell_length_c [40.3140]
... | [0.356,0.363,0.521,0.644,0.473,0.761,0.867,0.745,0.5,0.63,0.073,0.863,0.433,0.097,0.546,0.196,0.413,0.724,0.653,0.953,1.0,0.763,0.481,0.368,0.165,0.139,0.119,0.102,0.095,0.087,0.087,0.079,0.075,0.072,0.065,0.063,0.063,0.057,0.051,0.049] | True | False | 974 |
1539408 | COD | Na2PtO3 | data_[Na16Pt8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.4190]
_cell_length_b [9.3850]
_cell_length_c [10.7520]
_c... | [0.186,0.448,0.389,0.373,0.448,0.212,0.23,0.376,0.389,0.639,0.656,0.262,0.373,0.584,0.488,0.304,0.639,0.656,0.821,0.219,1.0,0.539,0.371,0.289,0.271,0.25,0.223,0.215,0.187,0.171,0.164,0.156,0.149,0.12,0.117,0.101,0.084,0.083,0.079,0.077] | False | False | 526 |
9017469 | COD | CaMg(SiO3)2 | data_[Ca4Mg4Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.2340]
_cell_length_b [8.25... | [0.357,0.419,0.416,0.366,0.42,0.455,0.355,0.533,0.674,0.773,0.535,0.507,0.498,0.734,0.55,0.327,0.675,0.801,0.63,0.476,1.0,0.582,0.439,0.401,0.279,0.259,0.253,0.227,0.213,0.203,0.187,0.187,0.157,0.144,0.143,0.119,0.117,0.111,0.102,0.099] | True | False | 494 |
1541316 | COD | LiAlSiO4 | data_[Li4Al4Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [8.2740]
_cell_length_b [5.0320... | [0.246,0.25,0.314,0.397,0.314,0.358,0.252,0.522,0.415,0.688,0.315,0.245,0.437,0.543,0.739,0.707,0.429,0.529,0.74,0.688,1.0,0.737,0.682,0.429,0.311,0.302,0.297,0.179,0.17,0.153,0.148,0.125,0.124,0.111,0.107,0.094,0.09,0.084,0.077,0.073] | False | False | 742 |
9001419 | COD | CaMg(CO3)2 | data_[Ca3Mg3C6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [4.7636]
_cell_length_b [4.7636]... | [0.351,0.464,0.579,0.577,0.505,0.42,0.673,0.758,0.991,0.715,0.401,0.556,0.271,0.492,0.384,0.662,0.809,0.742,0.873,0.852,1.0,0.311,0.239,0.18,0.153,0.109,0.103,0.1,0.084,0.077,0.055,0.051,0.05,0.05,0.05,0.043,0.043,0.042,0.042,0.033] | False | False | 436 |
1539315 | COD | Mn3Si | data_[Mn12Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.7150]
_cell_length_b [5.7150]
_cell_length_c [5.7150]
_cell_angle_alpha [90.0000]
_cell... | [0.498,0.919,0.726,0.3,0.348,0.591,0.8,0.825,0.619,0.989,0.989,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.291,0.148,0.054,0.028,0.022,0.007,0.006,0.006,0.005,0.005,-100,-100,-100,-100,-100,-100,-100,-100,-100] | True | False | 338 |
4030528 | COD | CdCuF4 | data_[Cd4Cu4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [5.3280]
_cell_length_b [5.3280]
_cell_length_c [10.3200]
_... | [0.326,0.546,0.639,0.374,0.537,0.656,0.885,0.677,0.191,0.871,0.903,0.896,0.386,0.431,0.472,0.786,0.816,0.925,0.422,0.605,1.0,0.367,0.281,0.176,0.168,0.13,0.101,0.081,0.061,0.053,0.053,0.052,0.052,0.038,0.036,0.034,0.029,0.029,0.028,0.027] | True | False | 370 |
2012918 | COD | NaVTeO5 | data_[Na4V4Te4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8840]
_cell_length_b [11.3... | [0.314,0.172,0.173,0.192,0.309,0.218,0.301,0.379,0.347,0.399,0.356,0.365,0.456,0.419,0.311,0.584,0.39,0.475,0.582,0.381,1.0,0.614,0.566,0.531,0.522,0.488,0.398,0.39,0.362,0.294,0.263,0.23,0.229,0.223,0.209,0.178,0.156,0.137,0.133,0.124] | False | False | 554 |
1528464 | COD | Ca3(SiAs2)2 | data_[Ca12Si8As16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3030]
_cell_length_b [17.7300]
_cell_length_c [7.1550... | [0.332,0.332,0.471,0.479,0.278,0.496,0.57,0.452,0.689,0.6,0.614,0.337,0.812,0.75,0.292,0.298,0.546,0.787,0.549,0.776,1.0,0.431,0.291,0.287,0.215,0.193,0.148,0.146,0.078,0.072,0.071,0.067,0.065,0.063,0.059,0.057,0.056,0.056,0.053,0.052] | False | False | 561 |
1561465 | COD | Na5Nd4Ge4O16F | data_[Na10Nd8Ge8O32F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nd 1.1400 1.8500 1.2765
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a... | [0.345,0.383,0.253,0.351,0.115,0.516,0.54,0.192,0.163,0.302,0.369,0.452,0.452,0.259,0.621,0.707,0.707,0.597,0.597,0.423,1.0,0.814,0.735,0.609,0.488,0.487,0.476,0.439,0.425,0.416,0.376,0.367,0.367,0.313,0.182,0.178,0.178,0.163,0.163,0.162] | False | False | 621 |
4113923 | COD | Fe | data_[Fe2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9205]
_cell_length_b [3.9205]
_cell_length_c [7.5615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angl... | [0.252,0.366,0.261,0.448,0.359,0.644,0.58,0.584,0.598,0.515,0.657,0.819,0.908,0.767,0.807,0.535,0.854,0.858,0.751,0.888,1.0,0.729,0.442,0.405,0.396,0.255,0.186,0.176,0.148,0.137,0.108,0.106,0.086,0.065,0.061,0.053,0.053,0.051,0.04,0.035] | False | False | 243 |
1538127 | COD | Mg2Si | data_[Mg8Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.3380]
_cell_length_b [6.3380]
_cell_length_c [6.3380]
_cell_angle_alpha [90.0000]
_cell_... | [0.447,0.27,0.813,0.647,0.529,0.313,0.966,0.712,0.871,0.871,0.732,0.554,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.358,0.319,0.162,0.152,0.107,0.099,0.062,0.047,0.047,0.034,0.03,-100,-100,-100,-100,-100,-100,-100,-100] | True | False | 305 |
1540010 | COD | BaZnO2 | data_[Ba3Zn3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [5.8860]
_cell_length_b [5.8860]
_cell_length_c [6.7340]
_ce... | [0.354,0.337,0.495,0.61,0.243,0.419,0.641,0.547,0.832,0.6,0.74,0.193,0.806,0.702,0.752,0.391,0.933,0.569,0.452,0.771,1.0,0.932,0.443,0.341,0.265,0.203,0.185,0.17,0.143,0.142,0.116,0.108,0.101,0.084,0.078,0.077,0.075,0.073,0.072,0.068] | False | False | 367 |
8103422 | COD | KAg3Te2 | data_[K4Ag12Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.4300]
_cell_length_b [4.5870]
_cell_length_c [9.0440]
_ce... | [0.265,0.436,0.432,0.42,0.202,0.31,0.337,0.462,0.133,0.464,0.447,0.346,0.404,0.41,0.321,0.573,0.22,0.242,0.639,0.309,1.0,0.618,0.59,0.575,0.555,0.509,0.467,0.371,0.367,0.261,0.26,0.253,0.233,0.218,0.192,0.187,0.181,0.177,0.177,0.174] | True | False | 463 |
1010584 | COD | Rh2O3 | data_[Rh12O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.0920]
_cell_length_b [5.0920]
_cell_length_c [13.7672]
_cell_angle_alpha [90.0000]
_cell_... | [0.367,0.392,0.266,0.598,0.687,0.436,0.703,0.545,0.798,0.828,0.856,0.933,0.974,0.631,0.918,0.77,0.885,0.639,0.891,0.45,1.0,0.898,0.442,0.339,0.297,0.285,0.186,0.162,0.143,0.143,0.135,0.13,0.129,0.067,0.065,0.031,0.028,0.016,0.014,0.012] | True | False | 314 |
4334117 | COD | Hg3Bi2(SCl4)2 | data_[Hg6Bi4S4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.9450]
_cell_length_b [7.3... | [0.22,0.238,0.422,0.312,0.293,0.319,0.173,0.222,0.368,0.414,0.447,0.543,0.44,0.308,0.119,0.548,0.29,0.42,0.43,0.37,1.0,0.704,0.704,0.628,0.607,0.567,0.499,0.406,0.386,0.345,0.327,0.288,0.286,0.271,0.252,0.244,0.234,0.222,0.209,0.205] | False | False | 528 |
1511117 | COD | Eu3BWO9 | data_[Eu6B2W2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
B 2.0400 0.8500 0.4100
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [8.5800]
_cell_length_b [8.5800]
_c... | [0.324,0.295,0.629,0.555,0.518,0.4,0.368,0.403,0.488,0.354,0.266,0.524,0.723,0.63,0.623,0.132,0.614,0.855,0.459,0.897,1.0,0.87,0.326,0.266,0.259,0.244,0.235,0.226,0.204,0.199,0.18,0.167,0.166,0.162,0.132,0.117,0.117,0.115,0.105,0.088] | False | False | 681 |
1510382 | COD | CsAuCl3 | data_[Cs4Au4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Au 2.5400 1.3500 1.0700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [6.9359]
_cell_length_b [6.9359]
_cell_length_c [10.0877]... | [0.281,0.285,0.501,0.407,0.578,0.396,0.494,0.726,0.201,0.587,0.784,0.799,0.793,0.644,0.66,0.662,0.195,0.928,0.965,0.986,1.0,0.481,0.435,0.419,0.29,0.225,0.222,0.144,0.141,0.14,0.126,0.116,0.116,0.113,0.102,0.101,0.076,0.074,0.066,0.065] | True | False | 431 |
1514241 | COD | Mn3O4 | data_[Mn12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [2.8960]
_cell_length_b [9.5081]
_cell_length_c [9.2587]
_cell_angle_alpha [90.0000]
_cell_a... | [0.385,0.375,0.483,0.421,0.52,0.421,0.737,0.572,0.835,0.359,0.666,0.812,0.743,0.715,0.47,0.857,0.686,0.213,0.872,0.653,1.0,0.628,0.616,0.432,0.415,0.269,0.246,0.202,0.184,0.172,0.161,0.16,0.16,0.127,0.121,0.097,0.094,0.086,0.082,0.066] | False | False | 402 |
1523760 | COD | GaNi | data_[Ga1Ni1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [2.8860]
_cell_length_b [2.8860]
_cell_length_c [2.8860]
_cell_angle_alpha [90.0000]
_cell_... | [0.493,0.908,0.718,0.344,0.815,0.612,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.304,0.154,0.004,0.003,0.002,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100] | False | False | 303 |
2102185 | COD | Dy2Si2O7 | data_[Dy8Si8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6158]
_cell_length_b [6.6604]
_cell_length_c [12.0551]
_cel... | [0.33,0.234,0.344,0.33,0.345,0.22,0.361,0.317,0.371,0.341,0.227,0.171,0.298,0.148,0.353,0.355,0.38,0.545,0.484,0.386,1.0,0.624,0.432,0.416,0.409,0.349,0.307,0.297,0.283,0.272,0.268,0.263,0.256,0.247,0.231,0.222,0.207,0.197,0.18,0.167] | False | False | 970 |
2014531 | COD | Ce2SiSeO4 | data_[Ce8Si4Se4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Si 1.9000 1.1000 0.5400
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [6.2250]
_cell_length_b [7.23... | [0.328,0.359,0.359,0.393,0.443,0.275,0.239,0.227,0.485,0.33,0.445,0.539,0.507,0.563,0.752,0.317,0.621,0.348,0.419,0.616,1.0,0.631,0.615,0.385,0.362,0.339,0.319,0.283,0.253,0.238,0.21,0.192,0.191,0.181,0.179,0.173,0.165,0.161,0.156,0.151] | False | False | 492 |
1532726 | COD | Na3Mo(OF)3 | data_[Na9Mo3O9F9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [5.6308]
_cell_length_b [5.6308]
_... | [0.213,0.244,0.341,0.353,0.497,0.41,0.621,0.551,0.629,0.203,0.598,0.399,0.66,0.812,0.568,0.832,0.71,0.554,0.738,0.741,1.0,0.823,0.777,0.519,0.486,0.438,0.36,0.296,0.272,0.271,0.163,0.116,0.115,0.11,0.106,0.099,0.093,0.083,0.081,0.072] | True | True | 494 |
1539460 | COD | Cs2KYF6 | data_[Cs8K4Y4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Y 1.2200 1.8000 1.0400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.4450]
_cell_length_b [9.4450]... | [0.297,0.524,0.423,0.611,0.837,0.691,0.365,0.974,0.974,0.181,0.765,0.209,0.728,0.476,0.906,0.652,0.652,0.558,0.558,0.349,1.0,0.398,0.38,0.236,0.217,0.195,0.18,0.107,0.107,0.083,0.075,0.06,0.056,0.041,0.034,0.024,0.024,0.021,0.021,0.02] | False | False | 431 |
1563263 | COD | ZnFeSb | data_[Zn2Fe2Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Fe 1.8300 1.4000 0.8525
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.1113]
_cell_length_b [4.1113]
_cell_length_c [6.0127]
_... | [0.481,0.489,0.342,0.894,0.381,0.33,0.712,0.292,0.6,0.877,0.722,0.503,0.976,0.808,0.686,0.164,0.802,0.91,0.83,0.578,1.0,0.517,0.395,0.3,0.269,0.183,0.161,0.15,0.137,0.12,0.103,0.08,0.078,0.066,0.063,0.061,0.057,0.052,0.049,0.046] | True | False | 365 |
8102896 | COD | CsPPbS4 | data_[Cs4P4Pb4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [18.1852]
_cell_length_b [6.808... | [0.239,0.108,0.291,0.331,0.445,0.365,0.261,0.305,0.37,0.219,0.35,0.364,0.393,0.225,0.444,0.217,0.483,0.548,0.442,0.317,1.0,0.638,0.557,0.456,0.417,0.393,0.351,0.328,0.308,0.266,0.251,0.24,0.226,0.224,0.222,0.19,0.175,0.154,0.154,0.142] | True | False | 491 |
4503206 | COD | BaTeMo2O9 | data_[Ba2Te2Mo4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.5346]
_cell_length_b [7.45... | [0.341,0.315,0.288,0.289,0.248,0.474,0.363,0.399,0.319,0.36,0.339,0.25,0.384,0.532,0.285,0.404,0.559,0.576,0.442,0.543,1.0,0.85,0.798,0.768,0.51,0.392,0.327,0.287,0.251,0.206,0.204,0.189,0.188,0.165,0.159,0.158,0.153,0.148,0.14,0.122] | False | False | 710 |
9001816 | COD | CaFe(SiO3)2 | data_[Ca4Fe4Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.6470]
_cell_length_b [8.71... | [0.342,0.398,0.402,0.338,0.399,0.483,0.154,0.73,0.65,0.517,0.594,0.487,0.456,0.704,0.642,0.21,0.502,0.352,0.761,0.858,1.0,0.568,0.442,0.388,0.369,0.249,0.242,0.205,0.189,0.152,0.15,0.149,0.142,0.14,0.138,0.122,0.121,0.113,0.095,0.082] | False | False | 494 |
9017826 | COD | CaSO4 | data_[Ca4S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.9700]
_cell_length_b [6.2300]
_cell_length_c [6.9800]
_cell_... | [0.284,0.284,0.349,0.455,0.431,0.543,0.622,0.483,0.405,0.461,0.584,0.828,0.583,0.796,0.695,0.877,0.506,0.256,0.522,0.548,1.0,0.973,0.651,0.392,0.374,0.307,0.296,0.135,0.128,0.126,0.121,0.119,0.116,0.112,0.111,0.097,0.096,0.083,0.069,0.065] | True | False | 398 |
1539888 | COD | K6MnSe4 | data_[K12Mn2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.8775
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [10.2630]
_cell_length_b [10.2630]
_cell_length_c [7.8850]
... | [0.337,0.389,0.321,0.111,0.359,0.255,0.443,0.167,0.396,0.222,0.635,0.251,0.39,0.742,0.467,0.537,0.486,0.694,0.587,0.511,1.0,0.993,0.649,0.549,0.514,0.393,0.367,0.338,0.287,0.283,0.266,0.263,0.231,0.197,0.192,0.177,0.144,0.124,0.123,0.122] | False | False | 434 |
1000130 | COD | BaAlF5 | data_[Ba8Al8F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1517]
_cell_length_b [19.5666]
_cell_length_c [8.9637]
_... | [0.281,0.279,0.282,0.44,0.274,0.249,0.387,0.258,0.445,0.43,0.332,0.454,0.455,0.335,0.342,0.233,0.493,0.241,0.454,0.348,1.0,0.665,0.62,0.427,0.401,0.374,0.365,0.303,0.295,0.265,0.256,0.254,0.228,0.226,0.225,0.223,0.212,0.21,0.21,0.207] | False | False | 714 |
1539727 | COD | BaCu3O4 | data_[Ba2Cu6O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.5000]
_cell_length_b [10.9800]
_cell_length_c [3.9200]
_cel... | [0.252,0.584,0.52,0.445,0.446,0.362,0.362,0.755,0.515,0.2,0.642,0.642,0.81,0.812,0.913,0.914,0.324,0.179,0.961,0.962,1.0,0.363,0.265,0.199,0.198,0.173,0.172,0.157,0.137,0.078,0.069,0.069,0.063,0.062,0.051,0.05,0.049,0.048,0.039,0.039] | True | False | 398 |
9009084 | COD | CaCl2 | data_[Ca2Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [6.2400]
_cell_length_b [6.4300]
_cell_length_c [4.2000]
_cell_angle_alpha [90.0000]
_cell_a... | [0.324,0.22,0.429,0.529,0.348,0.448,0.423,0.479,0.672,0.284,0.543,0.567,0.532,0.602,0.881,0.941,0.658,0.844,0.691,0.914,1.0,0.76,0.578,0.346,0.334,0.318,0.27,0.244,0.168,0.166,0.141,0.136,0.124,0.112,0.105,0.074,0.066,0.065,0.063,0.062] | False | False | 304 |
2101455 | COD | Nd2CuO4 | data_[Nd4Cu2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9379]
_cell_length_b [3.9379]
_cell_length_c [12.1400]
_c... | [0.352,0.634,0.357,0.512,0.264,0.49,0.624,0.736,0.747,0.847,0.498,0.646,0.85,0.858,0.933,0.583,0.939,0.826,0.887,0.327,1.0,0.37,0.346,0.264,0.184,0.184,0.144,0.086,0.08,0.077,0.071,0.069,0.063,0.061,0.052,0.045,0.044,0.034,0.028,0.025] | False | False | 399 |
1511461 | COD | BBr3 | data_[B2Br6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [6.4060]
_cell_length_b [6.4060]
_cell_length_c [6.8640]
_cell_angle_alpha [90.0000]
_cell_a... | [0.342,0.288,0.544,0.628,0.309,0.548,0.427,0.658,0.895,0.84,0.8,0.837,0.593,0.681,0.713,0.944,0.639,0.879,0.915,0.941,1.0,0.375,0.266,0.241,0.187,0.183,0.158,0.148,0.124,0.102,0.083,0.073,0.048,0.04,0.035,0.033,0.024,0.019,0.017,0.013] | True | False | 306 |
1534448 | COD | V2Ge(O2F)2 | data_[V8Ge4O16F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.3360]
_cell_length_b [8.8980]
... | [0.319,0.293,0.399,0.253,0.308,0.436,0.396,0.685,0.379,0.723,0.574,0.509,0.393,0.694,0.633,0.314,0.696,0.444,0.665,0.211,1.0,0.722,0.669,0.665,0.36,0.356,0.341,0.334,0.285,0.285,0.278,0.264,0.223,0.223,0.216,0.212,0.183,0.141,0.125,0.119] | False | False | 494 |
9011551 | COD | Cs | data_[Cs4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.8000]
_cell_length_b [5.8000]
_cell_length_c [5.8000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle... | [0.296,0.343,0.581,0.491,0.787,0.81,0.971,0.971,0.609,0.903,0.714,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.511,0.452,0.373,0.185,0.17,0.146,0.146,0.131,0.128,0.061,-100,-100,-100,-100,-100,-100,-100,-100,-100] | False | False | 243 |
4001365 | COD | Ba6Ga2Co11O26 | data_[Ba6Ga2Co11O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.6520]
_cell_length_b [5.... | [0.352,0.333,0.49,0.735,0.462,0.424,0.615,0.627,0.523,0.292,0.675,0.691,0.316,0.412,0.377,0.256,0.825,0.56,0.578,0.479,1.0,0.572,0.423,0.256,0.232,0.203,0.188,0.187,0.155,0.132,0.125,0.117,0.114,0.107,0.093,0.093,0.087,0.075,0.073,0.07] | False | False | 784 |
4336803 | COD | LaCrAsO | data_[La2Cr2As2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cr 1.6600 1.4000 0.9400
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.0412]
_cell_length_b [4.0... | [0.33,0.608,0.498,0.575,0.348,0.414,0.365,0.977,0.726,0.815,0.514,0.415,0.268,0.885,0.738,0.932,0.74,0.825,0.863,0.686,1.0,0.355,0.306,0.296,0.212,0.203,0.136,0.125,0.095,0.074,0.073,0.059,0.055,0.053,0.049,0.047,0.044,0.04,0.039,0.038] | False | False | 426 |
1511364 | COD | BIr | data_[B1Ir1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [2.8150]
_cell_length_b [2.8150]
_cell_length_c [2.8230]
_cell_angle_alpha [90.0000]
_cell_an... | [0.41,0.549,0.352,0.839,0.87,0.738,0.968,0.872,0.736,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.952,0.473,0.248,0.234,0.204,0.197,0.116,0.069,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100] | True | False | 304 |
4511457 | COD | TbRhO3 | data_[Tb4Rh4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.7454]
_cell_length_b [7.6254]
_cell_length_c [5.2538]
_cel... | [0.366,0.379,0.671,0.286,0.346,0.521,0.58,0.53,0.37,0.666,0.538,0.882,0.768,0.645,0.473,0.704,0.531,0.628,0.439,0.667,1.0,0.24,0.198,0.193,0.183,0.146,0.144,0.135,0.123,0.111,0.11,0.085,0.079,0.077,0.075,0.073,0.069,0.058,0.048,0.046] | False | False | 398 |
1530731 | COD | Mn2Sb2O7 | data_[Mn12Sb12O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [7.1910]
_cell_length_b [7.1910]
_cell_length_c [17.3980]... | [0.339,0.394,0.343,0.564,0.569,0.673,0.678,0.671,0.195,0.919,0.324,0.705,0.957,0.17,0.95,0.834,0.277,0.168,0.925,0.931,1.0,0.43,0.328,0.317,0.278,0.254,0.155,0.135,0.101,0.099,0.098,0.09,0.09,0.081,0.077,0.075,0.061,0.058,0.054,0.046] | True | False | 689 |
9005327 | COD | Zn2As2PbO10 | data_[Zn4As4Pb2O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.2334]
_cell_length_b [6.36... | [0.21,0.303,0.323,0.343,0.359,0.387,0.595,0.218,0.393,0.386,0.426,0.651,0.311,0.625,0.524,0.582,0.397,0.644,0.453,0.541,1.0,0.98,0.731,0.69,0.609,0.423,0.364,0.363,0.355,0.352,0.27,0.227,0.221,0.196,0.188,0.178,0.169,0.167,0.165,0.158] | True | False | 525 |
1526508 | COD | LuBi2ClO4 | data_[Lu1Bi2Cl1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Bi 2.0200 1.6000 1.0350
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.8232]
_cell_length_b [3.8... | [0.343,0.368,0.642,0.282,0.529,0.594,0.506,0.637,0.259,0.862,0.111,0.715,0.223,0.867,0.453,0.88,0.336,0.773,0.607,0.968,1.0,0.365,0.345,0.215,0.203,0.186,0.18,0.119,0.114,0.101,0.094,0.077,0.075,0.074,0.07,0.068,0.065,0.065,0.057,0.056] | False | False | 428 |
2104864 | COD | ZnAsO3 | data_[Zn1As1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.8090]
_cell_length_b [6.8601]
_cell_length_c [8.4366]
_cell_a... | [0.117,0.19,0.15,0.253,0.319,0.279,0.244,0.295,0.338,0.318,0.224,0.325,0.317,0.416,0.384,0.385,0.324,0.56,0.438,0.422,1.0,0.38,0.299,0.2,0.162,0.15,0.125,0.105,0.101,0.101,0.099,0.099,0.091,0.089,0.059,0.056,0.055,0.039,0.038,0.038] | True | False | 428 |
7056078 | COD | BaSi2PbO6 | data_[Ba4Si8Pb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Si 1.9000 1.1000 0.5400
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.5092]
_cell_length_b [15.4... | [0.296,0.333,0.29,0.468,0.493,0.19,0.361,0.568,0.456,0.491,0.186,0.606,0.271,0.489,0.62,0.538,0.478,0.768,0.766,0.556,1.0,0.444,0.344,0.229,0.201,0.188,0.175,0.169,0.161,0.144,0.144,0.139,0.136,0.128,0.093,0.088,0.085,0.082,0.076,0.072] | True | True | 493 |
1525034 | COD | MgCuSn | data_[Mg4Cu4Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.2240]
_cell_length_b [6.2240]
_cell_length_c [6.2240]
_c... | [0.456,0.275,0.539,0.83,0.726,0.66,0.89,0.89,0.988,0.319,0.747,0.565,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.883,0.444,0.336,0.185,0.166,0.144,0.144,0.111,0.018,0.013,0.007,-100,-100,-100,-100,-100,-100,-100,-100] | True | False | 365 |
1526691 | COD | Hf2CuSb3 | data_[Hf2Cu1Sb3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Cu 1.9000 1.3500 0.8200
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [3.9216]
_cell_length_b [3.9216]
_cell_length_c [8.5947]
_c... | [0.433,0.429,0.377,0.514,0.689,0.359,0.277,0.347,0.632,0.896,0.343,0.751,0.652,0.864,0.829,0.865,0.978,0.898,0.777,0.592,1.0,0.958,0.844,0.664,0.509,0.478,0.417,0.316,0.224,0.224,0.213,0.212,0.209,0.185,0.153,0.146,0.135,0.121,0.12,0.112] | False | False | 398 |
1508402 | COD | Li(SeO3)2 | data_[Li2Se4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.4300]
_cell_length_b [7.8800]
_cell_length_c [7.1240]
_cell_... | [0.3,0.249,0.226,0.329,0.308,0.315,0.401,0.215,0.426,0.54,0.358,0.421,0.281,0.487,0.604,0.579,0.642,0.567,0.454,0.682,1.0,0.75,0.631,0.474,0.338,0.327,0.321,0.291,0.257,0.232,0.227,0.198,0.164,0.164,0.158,0.136,0.136,0.135,0.116,0.109] | True | False | 556 |
2002496 | COD | V2NiO6 | data_[V6Ni3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.7930]
_cell_length_b [7.1280]
_cell_length_c [8.8200]
_cell_a... | [0.341,0.26,0.401,0.403,0.366,0.313,0.307,0.402,0.403,0.27,0.703,0.638,0.298,0.606,0.647,0.602,0.645,0.739,0.742,0.447,1.0,0.644,0.392,0.381,0.293,0.252,0.226,0.2,0.198,0.195,0.189,0.183,0.182,0.166,0.164,0.164,0.161,0.16,0.157,0.156] | False | False | 713 |
1525025 | COD | Cu3Pd | data_[Cu21Pd7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.7100]
_cell_length_b [3.7100]
_cell_length_c [25.6550]
_cell_angle_alpha [90.0000]
_cell... | [0.471,0.546,0.969,0.806,0.553,0.8,0.98,0.27,0.269,0.686,0.355,0.617,0.38,0.412,0.038,0.077,0.115,0.153,0.192,0.231,1.0,0.345,0.224,0.16,0.132,0.102,0.092,0.037,0.031,0.02,0.016,0.015,0.015,0.009,0.008,0.008,0.008,0.008,0.008,0.007] | False | False | 907 |
1526462 | COD | Sr2NiTeO6 | data_[Sr8Ni4Te4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ni 1.9100 1.3500 0.7400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.9174]
_cell_length_b [7.87... | [0.356,0.356,0.356,0.354,0.512,0.509,0.509,0.635,0.632,0.632,0.636,0.635,0.635,0.745,0.745,0.216,0.217,0.74,0.942,0.947,1.0,0.992,0.533,0.532,0.343,0.332,0.33,0.212,0.21,0.205,0.202,0.201,0.196,0.195,0.195,0.133,0.13,0.097,0.097,0.092] | False | False | 647 |
9003426 | COD | MgSiO3 | data_[Mg16Si16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [4.0000]
_cell_length_b [14.0740]
_cell_length_c [6.9280]
_... | [0.407,0.451,0.438,0.286,0.525,0.404,0.551,0.404,0.663,0.851,0.387,0.459,0.931,0.509,0.861,0.627,0.946,0.478,0.685,0.527,1.0,0.699,0.443,0.295,0.295,0.28,0.271,0.258,0.204,0.182,0.165,0.162,0.144,0.142,0.141,0.134,0.112,0.108,0.108,0.104] | False | False | 590 |
1011315 | COD | NaBr | data_[Na4Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.9610]
_cell_length_b [5.9610]
_cell_length_c [5.9610]
_cell_angle_alpha [90.0000]
_cell_... | [0.333,0.477,0.288,0.785,0.564,0.591,0.874,0.692,0.763,0.938,0.938,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.726,0.567,0.311,0.261,0.251,0.229,0.115,0.11,0.091,0.091,-100,-100,-100,-100,-100,-100,-100,-100,-100] | False | False | 304 |
2310026 | COD | Rb2ZnCl3 | data_[Rb2Zn1Cl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Zn 1.6500 1.3500 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.2410]
_cell_length_b [9.2160]
_cell_length_c [12.6480]
_cel... | [0.078,0.136,0.156,0.157,0.107,0.207,0.266,0.173,0.36,0.19,0.228,0.271,0.273,0.299,0.132,0.333,0.233,0.419,0.384,0.358,1.0,0.883,0.362,0.358,0.318,0.299,0.191,0.157,0.155,0.153,0.142,0.132,0.132,0.128,0.127,0.123,0.094,0.093,0.088,0.087] | True | False | 459 |
1532171 | COD | HoSF | data_[Ho2S2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
S 2.5800 1.0000 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.7648]
_cell_length_b [3.7648]
_cell_length_c [6.8192]
_cell... | [0.301,0.479,0.374,0.519,0.29,0.625,0.537,0.772,0.62,0.395,0.962,0.897,0.821,0.787,0.854,0.661,0.682,0.99,0.859,0.835,1.0,0.54,0.49,0.336,0.318,0.278,0.259,0.205,0.164,0.155,0.141,0.084,0.081,0.08,0.066,0.059,0.059,0.056,0.055,0.051] | True | False | 364 |
2207460 | COD | MnSn2 | data_[Mn4Sn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.6438]
_cell_length_b [6.6438]
_cell_length_c [5.4206]
_cell_angle_alpha [90.0000]
_cell... | [0.382,0.478,0.666,0.479,0.77,0.426,0.665,0.367,0.886,0.733,0.886,0.947,0.426,0.655,0.981,0.615,0.77,0.695,0.298,0.912,1.0,0.264,0.211,0.209,0.172,0.166,0.165,0.141,0.119,0.092,0.076,0.076,0.058,0.058,0.047,0.044,0.044,0.037,0.034,0.023] | True | False | 305 |
1538221 | COD | Nd(SiPt)2 | data_[Nd2Si4Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Si 1.9000 1.1000 0.5400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.2330]
_cell_length_b [4.2330]
_cell_length_c [9.7807]
_... | [0.391,0.475,0.202,0.815,0.64,0.408,0.724,0.534,0.386,0.689,0.254,0.52,0.826,0.332,0.624,0.912,0.572,0.724,0.767,0.545,1.0,0.358,0.256,0.241,0.197,0.176,0.169,0.131,0.127,0.12,0.112,0.094,0.093,0.088,0.063,0.058,0.041,0.035,0.034,0.031] | False | False | 368 |
4318777 | COD | RbErSe2 | data_[Rb3Er3Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Er 1.2400 1.7500 1.0300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.1541]
_cell_length_b [4.1541]
_cell_length_c [23.5760]
_c... | [0.323,0.484,0.439,0.125,0.592,0.791,0.406,0.726,0.67,0.859,0.288,0.55,0.502,0.251,0.889,0.511,0.98,0.675,0.513,0.552,1.0,0.355,0.343,0.323,0.182,0.152,0.126,0.104,0.099,0.096,0.078,0.077,0.067,0.063,0.06,0.06,0.059,0.05,0.049,0.047] | True | False | 370 |
1562112 | COD | Ba2TeO | data_[Ba4Te2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [5.0337]
_cell_length_b [5.0337]
_cell_length_c [9.9437]
_ce... | [0.343,0.296,0.396,0.299,0.503,0.679,0.586,0.654,0.57,0.278,0.653,0.852,0.494,0.961,0.359,0.752,0.099,0.91,0.84,0.412,1.0,0.87,0.666,0.559,0.539,0.284,0.282,0.245,0.23,0.209,0.193,0.185,0.128,0.105,0.101,0.101,0.099,0.097,0.073,0.069] | False | False | 397 |
1562156 | COD | CsMgPO4 | data_[Cs4Mg4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mg 1.3100 1.5000 0.8600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5034]
_cell_length_b [8.95... | [0.304,0.303,0.303,0.294,0.362,0.297,0.362,0.358,0.33,0.448,0.206,0.427,0.208,0.54,0.206,0.572,0.576,0.612,0.421,0.46,1.0,0.961,0.839,0.459,0.446,0.424,0.301,0.293,0.272,0.271,0.256,0.243,0.234,0.212,0.172,0.16,0.144,0.131,0.12,0.119] | True | False | 523 |
9017435 | COD | FeSe2 | data_[Fe2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [4.4040]
_cell_length_b [5.3910]
_cell_length_c [3.3185]
_cell_angle_alpha [90.0000]
_cell_a... | [0.42,0.435,0.586,0.376,0.649,0.615,0.777,0.694,0.352,0.936,0.733,0.29,0.535,0.679,0.455,0.613,0.806,0.494,0.816,0.597,1.0,0.813,0.656,0.507,0.36,0.289,0.288,0.142,0.139,0.137,0.12,0.114,0.11,0.105,0.099,0.098,0.082,0.077,0.072,0.069] | True | False | 303 |
1010426 | COD | CsReO | data_[Cs4Re4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.7370]
_cell_length_b [5.9680]
_cell_length_c [14.2410]
_cel... | [0.277,0.278,0.489,0.438,0.333,0.558,0.346,0.568,0.449,0.486,0.701,0.576,0.776,0.249,0.673,0.774,0.57,0.561,0.717,0.354,1.0,0.236,0.219,0.177,0.15,0.149,0.128,0.126,0.099,0.079,0.075,0.072,0.056,0.047,0.042,0.041,0.041,0.04,0.037,0.036] | True | True | 365 |
1509711 | COD | Ba(AgS)2 | data_[Ba1Ag2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.3860]
_cell_length_b [4.3860]
_cell_length_c [7.1940]
_cel... | [0.295,0.382,0.457,0.497,0.632,0.552,0.607,0.738,0.785,0.417,0.629,0.834,0.861,0.886,0.693,0.964,0.993,0.967,0.942,0.804,1.0,0.627,0.526,0.198,0.183,0.176,0.157,0.145,0.143,0.106,0.104,0.085,0.074,0.073,0.07,0.063,0.057,0.056,0.05,0.05] | True | False | 369 |
1523480 | COD | YbNiSb | data_[Yb4Ni4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Ni 1.9100 1.3500 0.7400
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.2380]
_cell_length_b [6.2380]
_cell_length_c [6.2380]
_c... | [0.455,0.318,0.828,0.746,0.658,0.563,0.275,0.986,0.538,0.724,0.888,0.888,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.523,0.333,0.192,0.165,0.146,0.133,0.11,0.065,0.026,0.019,0.019,-100,-100,-100,-100,-100,-100,-100,-100] | False | False | 365 |
2011660 | COD | Na4Ti5O12 | data_[Na4Ti5O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [5.3200]
_cell_length_b [5.3200]
_cell_length_c [9.5567]
_cell_... | [0.38,0.238,0.374,0.542,0.673,0.571,0.67,0.43,0.787,0.685,0.801,0.901,0.594,0.911,0.802,0.833,0.214,0.299,0.763,0.814,1.0,1.0,0.95,0.854,0.448,0.346,0.299,0.24,0.186,0.141,0.136,0.134,0.107,0.104,0.072,0.068,0.066,0.055,0.047,0.035] | False | False | 685 |
1511000 | COD | Nd(CoB)2 | data_[Nd2Co4B4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Co 1.8800 1.3500 0.7683
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.5860]
_cell_length_b [3.5860]
_cell_length_c [9.7470]
_ce... | [0.445,0.294,0.415,0.41,0.566,0.717,0.984,0.762,0.648,0.72,0.594,0.855,0.962,0.832,0.81,0.965,0.872,0.901,0.393,0.202,1.0,0.724,0.409,0.281,0.27,0.21,0.195,0.192,0.169,0.159,0.142,0.097,0.092,0.082,0.044,0.037,0.036,0.033,0.013,0.008] | False | False | 368 |
1008794 | COD | ZrCoF6 | data_[Zr3Co3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Co 1.8800 1.3500 0.7683
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.4660]
_cell_length_b [5.4660]
_cell_length_c [13.9820]
_cel... | [0.252,0.573,0.515,0.354,0.587,0.364,0.424,0.643,0.815,0.65,0.739,0.22,0.623,0.447,0.846,0.78,0.763,0.987,0.804,0.908,1.0,0.233,0.216,0.19,0.154,0.125,0.089,0.082,0.075,0.07,0.063,0.038,0.038,0.037,0.036,0.035,0.035,0.032,0.031,0.028] | False | False | 372 |
1004065 | COD | AlNCl4 | data_[Al4N4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.0220]
_cell_length_b [7.0720]
_cell_length_c [9.2570]
_ce... | [0.313,0.175,0.208,0.271,0.594,0.345,0.323,0.351,0.279,0.44,0.377,0.354,0.366,0.574,0.334,0.334,0.352,0.313,0.251,0.488,1.0,0.894,0.827,0.739,0.663,0.645,0.479,0.473,0.415,0.405,0.402,0.328,0.318,0.269,0.268,0.261,0.239,0.203,0.197,0.182] | True | False | 430 |
9017272 | COD | NaCr(SiO3)2 | data_[Na4Cr4Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.0110]
_cell_length_b [7.91... | [0.367,0.432,0.365,0.168,0.423,0.435,0.686,0.801,0.524,0.25,0.544,0.486,0.524,0.752,0.697,0.538,0.678,0.749,0.244,0.866,1.0,0.632,0.583,0.468,0.429,0.406,0.242,0.231,0.221,0.218,0.206,0.184,0.145,0.129,0.128,0.118,0.112,0.108,0.102,0.101] | False | False | 494 |
1530684 | COD | Cs2OsNO2F5 | data_[Cs8Os4N4O8F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Os 2.2000 1.3000 0.6730
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [... | [0.256,0.328,0.418,0.292,0.293,0.101,0.212,0.494,0.496,0.21,0.202,0.177,0.436,0.596,0.538,0.54,0.532,0.387,0.409,0.663,1.0,0.454,0.438,0.353,0.34,0.288,0.188,0.168,0.166,0.151,0.127,0.107,0.105,0.104,0.102,0.101,0.089,0.085,0.082,0.079] | True | True | 586 |
4312596 | COD | Gd2Al6Si4Au | data_[Gd6Al18Si12Au3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.1749]
_cell_length_b [4... | [0.307,0.482,0.42,0.175,0.276,0.058,0.291,0.39,0.538,0.516,0.65,0.579,0.654,0.843,0.779,0.234,0.285,0.415,0.925,0.884,1.0,0.595,0.58,0.547,0.405,0.361,0.313,0.287,0.246,0.23,0.184,0.172,0.16,0.152,0.143,0.118,0.118,0.112,0.105,0.101] | False | False | 528 |
9010966 | COD | Fe3(PO8)2 | data_[Fe6P4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.0800]
_cell_length_b [13.4300]
_cell_length_c [4.7000]
_cel... | [0.146,0.202,0.125,0.257,0.309,0.334,0.217,0.366,0.243,0.368,0.45,0.395,0.336,0.458,0.413,0.611,0.617,0.379,0.525,0.486,1.0,0.425,0.384,0.335,0.262,0.25,0.203,0.198,0.163,0.131,0.123,0.122,0.12,0.097,0.097,0.096,0.082,0.082,0.08,0.076] | True | False | 529 |
1561957 | COD | NdMnO3 | data_[Nd4Mn4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Mn 1.5500 1.4000 0.8775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.6748]
_cell_length_b [7.6020]
_cell_length_c [5.4108]
_cel... | [0.365,0.368,0.655,0.515,0.35,0.252,0.284,0.532,0.585,0.375,0.455,0.765,0.533,0.26,0.66,0.633,0.44,0.883,0.708,0.649,1.0,0.238,0.222,0.22,0.212,0.168,0.161,0.156,0.143,0.134,0.129,0.116,0.112,0.099,0.098,0.08,0.08,0.078,0.078,0.077] | True | False | 398 |
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