ids stringlengths 4 10 | material_id stringlengths 4 10 | pretty_formula stringlengths 1 17 | cif stringlengths 689 1.73k | cif.conv stringlengths 696 5.07k | pos listlengths 1 20 | cell listlengths 3 3 | atomic_numbers listlengths 1 20 | pbc listlengths 3 3 | formation_energy_per_atom float64 -5.15 0.08 | band_gap float64 0 11.8 | e_above_hull float64 0 0.08 | spacegroup.number int64 1 229 | spacegroup.number.conv int64 1 229 | elements listlengths 1 7 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-5693 | mp-5693 | NaCrS2 | # generated using pymatgen
data_NaCrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80839437
_cell_length_b 6.80839437
_cell_length_c 6.80839440
_cell_angle_alpha 30.60996414
_cell_angle_beta 30.60996414
_cell_angle_gamma 30.60996743
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaCrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59424582
_cell_length_b 3.59424582
_cell_length_c 19.45333644
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5351724696323137,
1.5368051416060025,
4.352923237116885
],
[
0,
0,
0
],
[
3.7138299245587083,
2.2512996616517476,
6.85434273189014
],
[
1.3565150147059193,
0.8223106215602565,
1.8515037423436282
]
] | [
[
3.4667737991502148,
0,
0.948726037116886
],
[
1.6035711401144126,
3.073610283212004,
0.948726037116886
],
[
0,
0,
6.8083944
]
] | [
11,
24,
16,
16
] | [
1,
1,
1
] | -1.196885 | 1.0758 | 0 | 166 | 166 | [
"Na",
"Cr",
"S"
] |
mp-763912 | mp-763912 | V3O5F | # generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65595379
_cell_length_b 4.65595379
_cell_length_c 8.98578782
_cell_angle_alpha 89.81693443
_cell_angle_beta 89.81693443
_cell_angle_gamma 87.44550420
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72964801
_cell_length_b 6.43610600
_cell_length_c 8.98578782
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.25331077
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
0.046241183618638756,
0.04422461144440332,
1.357864695422436
],
[
4.817156336221382,
4.607080757129744,
7.657675521402953
],
[
0,
0,
4.49289391
],
[
2.431698759920011,
2.325652684287073,
0.01487619841269419
],
[
2.237425482592481,
2.139851640... | [
[
4.655930024531743,
0,
0.01487619841269419
],
[
0.20746749530827796,
4.651305368574146,
0.01487619841269419
],
[
0,
0,
8.98578782
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.586575 | 0.4275 | 0.020403 | 12 | 12 | [
"F",
"O",
"V"
] |
mp-1103166 | mp-1103166 | Nb4CuSi | # generated using pymatgen
data_Nb4CuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07922300
_cell_length_b 6.23122500
_cell_length_c 6.23122500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nb4CuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23122500
_cell_length_b 6.23122500
_cell_length_c 5.07922300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5396114999999995,
4.089802216500001,
0.9947216028750004
],
[
2.5396115,
2.1414227835000004,
5.236503397125
],
[
2.5396114999999995,
5.236503397125,
4.089802216500001
],
[
2.5396115,
0.994721602875,
2.1414227835000004
],
[
-1.3112432787172453e-1... | [
[
5.079223,
0,
3.1101270945528085e-16
],
[
-3.815524875508483e-16,
6.231225,
3.815524875508483e-16
],
[
0,
0,
6.231225
]
] | [
41,
41,
41,
41,
41,
41,
41,
41,
29,
29,
14,
14
] | [
1,
1,
1
] | -0.225539 | 0 | 0.064503 | 124 | 124 | [
"Cu",
"Nb",
"Si"
] |
mp-1247029 | mp-1247029 | MgScCrS4 | # generated using pymatgen
data_MgScCrS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41104753
_cell_length_b 7.40097446
_cell_length_c 7.40168370
_cell_angle_alpha 59.92220580
_cell_angle_beta 59.95725984
_cell_angle_gamma 59.95626446
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgScCrS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39262448
_cell_length_b 7.41104753
_cell_length_c 10.46636781
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
6.409678400311391,
2.2633223306812265,
11.08421751159988
],
[
2.133575603750032,
3.7850504741470874,
3.6990940742563025
],
[
4.27155979179246,
3.024258982016859,
7.391605844268601
],
[
3.202592782660643,
0.00012701430473003268,
1.8459313427798212
],
... | [
[
6.404916413987563,
0,
3.6916043204721762
],
[
2.1384208126031448,
6.048300225225609,
3.690480154577968
],
[
0,
0,
7.401119763281654
]
] | [
12,
12,
21,
21,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.609518 | 0.9616 | 0.028026 | 74 | 74 | [
"Cr",
"Mg",
"S",
"Sc"
] |
mp-556953 | mp-556953 | RbPS3 | # generated using pymatgen
data_RbPS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47057561
_cell_length_b 7.47057561
_cell_length_c 7.47057561
_cell_angle_alpha 122.34317794
_cell_angle_beta 105.65880823
_cell_angle_gamma 101.25071429
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbPS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20444600
_cell_length_b 9.02729800
_cell_length_c 9.47849400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | [
[
5.382447960858893,
4.848621829212921,
5.162004264476574
],
[
3.9311321432067476,
1.6883316632713843,
7.798839913363372
],
[
7.293012849574532,
4.294706538073771,
9.161353594229642
],
[
2.0205672544911097,
2.2422469544105343,
3.7994905836103037
],
[
... | [
[
6.31158234286563,
0,
3.4738984564984445
],
[
3.0019977612000113,
6.536953492484305,
2.0163701107619714
],
[
0,
0,
7.470575610579529
]
] | [
37,
37,
15,
15,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.980451 | 0.0016 | 0 | 71 | 71 | [
"Rb",
"P",
"S"
] |
mp-1183839 | mp-1183839 | DyMg5 | # generated using pymatgen
data_DyMg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67399300
_cell_length_b 6.19948805
_cell_length_c 7.16385762
_cell_angle_alpha 72.89991084
_cell_angle_beta 90.00000000
_cell_angle_gamma 107.23636565
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyMg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.84214408
_cell_length_b 3.67399300
_cell_length_c 7.16385762
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.93079413
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8369963619047358,
1.5601021763295158,
5.06205791666287
],
[
1.8369960376336347,
5.22348667964427,
5.114392089846886
],
[
0.0000015267531377544013,
3.5049090747927036,
-0.2655606568159864
],
[
1.8369963609622724,
1.5707494537070235,
1.4863836724311852
... | [
[
3.673993,
0,
2.249671883769891e-16
],
[
-1.8369969986576733,
5.633480093919546,
-1.8229087032618239
],
[
0,
0,
7.16385762
]
] | [
66,
12,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.006692 | 0 | 0.0511 | 12 | 12 | [
"Dy",
"Mg"
] |
mp-976286 | mp-976286 | HoErRh2 | # generated using pymatgen
data_HoErRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82449906
_cell_length_b 4.82449906
_cell_length_c 4.82449906
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoErRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82287200
_cell_length_b 6.82287200
_cell_length_c 6.82287200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.785425830996096,
1.9695934935895139,
4.824499059999999
],
[
4.1781387464941435,
2.954390240384271,
7.2367485899999995
],
[
1.392712915498048,
0.9847967467947574,
2.412249529999999
]
] | [
[
4.178138746494144,
0,
2.4122495300000004
],
[
1.392712915498047,
3.9391869871790277,
2.41224953
],
[
0,
0,
4.824499059999999
]
] | [
67,
68,
45,
45
] | [
1,
1,
1
] | -0.922379 | 0 | 0.008553 | 225 | 225 | [
"Er",
"Ho",
"Rh"
] |
mp-1018052 | mp-1018052 | HoFeC2 | # generated using pymatgen
data_HoFeC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72583024
_cell_length_b 3.72583024
_cell_length_c 3.60492600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.96106275
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoFeC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53829200
_cell_length_b 5.91025800
_cell_length_c 3.60492600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.193133301314151e-16,
3.5816584877224944,
-0.9385954359277083
],
[
1.802463,
1.3918915170239725,
1.9131575487404386
],
[
1.8024629999999997,
3.0828895918029864,
0.8647037731719122
],
[
1.8024629999999997,
1.968251884963405,
0.008810276135215298
]
] | [
[
3.604926,
0,
2.2073805435315355e-16
],
[
-2.2040765413419138e-16,
3.5995301549417804,
-0.9618698669587586
],
[
0,
0,
3.72583024
]
] | [
67,
26,
6,
6
] | [
1,
1,
1
] | -0.272062 | 0 | 0 | 38 | 38 | [
"C",
"Fe",
"Ho"
] |
mp-8388 | mp-8388 | K2CuF4 | # generated using pymatgen
data_K2CuF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09713069
_cell_length_b 7.09713069
_cell_length_c 5.93277400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 130.60416282
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2CuF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93084600
_cell_length_b 12.89581800
_cell_length_c 5.93277400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9280458416883521,
5.932774,
4.19227345824782
],
[
0.7661102167884695,
2.966387,
1.665802471336636
],
[
4.622201900165169,
2.966387,
2.9532186978322734
],
[
3.460266275265287,
5.932774,
0.4267477109210904
],
[
0,
0,
0
],
[
2.6941... | [
[
5.388312116953635,
0,
-2.4781095208310906
],
[
2.2714032834207636e-15,
5.932774,
3.6327763445823197e-16
],
[
0,
0,
7.09713069
]
] | [
19,
19,
19,
19,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.545856 | 0.3817 | 0.000239 | 64 | 64 | [
"Cu",
"F",
"K"
] |
mp-1228032 | mp-1228032 | AlSiMo6 | # generated using pymatgen
data_AlSiMo6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95129300
_cell_length_b 4.95129300
_cell_length_c 4.95129300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AlSiMo6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95129300
_cell_length_b 4.95129300
_cell_length_c 4.95129300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4756465,
2.4756465,
2.4756465000000003
],
[
0,
0,
0
],
[
2.4756464999999994,
3.7215106498319996,
3.794664333677446e-16
],
[
1.229782350168,
0,
2.4756465
],
[
-1.5158962810226738e-16,
2.4756465,
3.7215106498319996
],
[
2.4756465,... | [
[
4.951293,
0,
3.0317925620453475e-16
],
[
-3.0317925620453475e-16,
4.951293,
3.0317925620453475e-16
],
[
0,
0,
4.951293
]
] | [
13,
14,
42,
42,
42,
42,
42,
42
] | [
1,
1,
1
] | -0.283526 | 0 | 0 | 200 | 200 | [
"Al",
"Mo",
"Si"
] |
mp-754195 | mp-754195 | Li4Cr3CoO8 | # generated using pymatgen
data_Li4Cr3CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91431400
_cell_length_b 5.11070500
_cell_length_c 5.11535411
_cell_angle_alpha 70.77084856
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li4Cr3CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11070500
_cell_length_b 5.91431400
_cell_length_c 5.11535411
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.22915144
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-1.6847270011500068,
4.829963002165751,
4.456749057642001
],
[
-1.843510159357241e-32,
5.285180244475318e-32,
1.4575649423580006
],
[
0.8706254988499937,
4.829963002165751,
4.696953148567473e-16
],
[
2.5553525000000006,
4.730335340738848e-17,
2.957157
... | [
[
5.110705000000001,
0,
3.129404259818188e-16
],
[
-1.6847270011500068,
4.829963002165751,
3.132251018658379e-16
],
[
0,
0,
5.914314
]
] | [
3,
3,
3,
3,
24,
24,
24,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.225173 | 0.7715 | 0.019274 | 10 | 10 | [
"Co",
"Cr",
"Li",
"O"
] |
mp-1223799 | mp-1223799 | HoPaO4 | # generated using pymatgen
data_HoPaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80382900
_cell_length_b 3.80382900
_cell_length_c 5.37371700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoPaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80382900
_cell_length_b 3.80382900
_cell_length_c 5.37371700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.9019144999999997,
1.9019145,
2.6868585000000005
],
[
1.9019145,
0,
3.984014672913
],
[
-1.1645867523384693e-16,
1.9019145,
1.389702327087
],
[
1.9019145,
0,
1.389702327087
],
[
-1.1645867523384693e-16,
1.9019145... | [
[
3.803829,
0,
2.3291735046769387e-16
],
[
-2.3291735046769387e-16,
3.803829,
2.3291735046769387e-16
],
[
0,
0,
5.373717
]
] | [
67,
91,
8,
8,
8,
8
] | [
1,
1,
1
] | -4.194537 | 2.6652 | 0 | 123 | 123 | [
"Ho",
"O",
"Pa"
] |
mp-27513 | mp-27513 | Sc7Cl10 | # generated using pymatgen
data_Sc7Cl10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.05071434
_cell_length_b 10.05071434
_cell_length_c 12.66433943
_cell_angle_alpha 88.19286195
_cell_angle_beta 88.19286195
_cell_angle_gamma 20.38634050
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sc7Cl10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.78416200
_cell_length_b 3.55729800
_cell_length_c 12.66433943
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.83612788
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-8.51970482323349e-17,
3.7070325167245253,
5.797029532913116
],
[
1.7786489994388635,
6.179969448188597,
6.550357807835473
],
[
-5.888976861991881e-16,
6.002220926863389,
3.670891492232294
],
[
1.7786489994388632,
3.884781038049735,
8.676495848516293
]... | [
[
3.557297998877727,
0,
2.1782168039694465e-16
],
[
-1.7786489994388637,
9.887001964913125,
-0.3169520892514121
],
[
0,
0,
12.66433943
]
] | [
21,
21,
21,
21,
21,
21,
21,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.062785 | 0 | 0 | 12 | 12 | [
"Cl",
"Sc"
] |
mp-13503 | mp-13503 | ScZn2 | # generated using pymatgen
data_ScZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28115801
_cell_length_b 5.28115801
_cell_length_c 8.49155000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000012
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28115801
_cell_length_b 5.28115801
_cell_length_c 8.49155000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6405790002105207,
1.52453900027496,
3.7232984200500017
],
[
6.869436871500944e-16,
3.04907800054992,
7.969073420050002
],
[
6.869436871500944e-16,
3.04907800054992,
4.76825157995
],
[
2.6405790002105207,
1.52453900027496,
0.5224765799500006
],
[
... | [
[
5.28115800042104,
0,
1.4960303038005113e-15
],
[
-2.64057900021052,
4.573617000824881,
3.233776626368953e-16
],
[
0,
0,
8.49155
]
] | [
21,
21,
21,
21,
30,
30,
30,
30,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.346288 | 0 | 0 | 194 | 194 | [
"Sc",
"Zn"
] |
mp-755706 | mp-755706 | Mn6OF11 | # generated using pymatgen
data_Mn6OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91623978
_cell_length_b 5.91623978
_cell_length_c 7.62695598
_cell_angle_alpha 74.05698553
_cell_angle_beta 74.05698553
_cell_angle_gamma 72.74667302
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn6OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.52715599
_cell_length_b 7.01718399
_cell_length_c 7.62695598
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.94676171
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.702566206262734,
3.68469908131285,
8.521898815850427
],
[
2.372945826229967,
1.8593233826820497,
6.033332186893093
],
[
4.601069334419699,
3.6051711354993285,
4.627296104139872
],
[
2.3977737177865146,
1.8787772946944983,
2.4705664938111402
],
[
... | [
[
5.688673777870539,
0,
1.625079623717735
],
[
1.3606991796955081,
5.523541173324214,
1.625079623717735
],
[
0,
0,
7.62695598
]
] | [
25,
25,
25,
25,
25,
25,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.837711 | 0.2647 | 0.033739 | 8 | 8 | [
"F",
"Mn",
"O"
] |
mp-1007664 | mp-1007664 | InPd3 | # generated using pymatgen
data_InPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81109610
_cell_length_b 4.81109610
_cell_length_c 4.81109610
_cell_angle_alpha 128.61370594
_cell_angle_beta 128.61370594
_cell_angle_gamma 75.63293633
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_InPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17171400
_cell_length_b 4.17171400
_cell_length_c 7.60132800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I... | [
[
0,
0,
0
],
[
1.444536472343733,
1.8285762143805233,
-1.8086520547635425
],
[
2.6018942253573907,
0.9142881071902618,
0.5968959951695103
],
[
0.28717871933007477,
2.742864321570785,
0.5968959953034054
]
] | [
[
3.759251978371048,
0,
-1.8086520548974374
],
[
-0.870179033683583,
3.657152428761047,
-1.8086520546296472
],
[
0,
0,
4.8110961
]
] | [
49,
46,
46,
46
] | [
1,
1,
1
] | -0.454477 | 0 | 0.004653 | 139 | 139 | [
"In",
"Pd"
] |
mp-1008634 | mp-1008634 | Au | # generated using pymatgen
data_Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93811369
_cell_length_b 2.93811369
_cell_length_c 4.87883400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999292
_symmetry_Int_Tables_number 1
_chemical_formula_structural Au
... | # generated using pymatgen
data_Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93811369
_cell_length_b 2.93811369
_cell_length_c 4.87883400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Au
... | [
[
1.469057002209885,
0.8481603346605536,
3.659125500000001
],
[
-1.0873206055601492e-16,
1.6963206693211075,
1.2197085000000005
]
] | [
[
2.9381140044197696,
0,
8.322999588882237e-16
],
[
-1.469057002209885,
2.544481003981661,
1.7990757629947592e-16
],
[
0,
0,
4.878834
]
] | [
79,
79
] | [
1,
1,
1
] | 0.005301 | 0 | 0.005301 | 194 | 194 | [
"Au"
] |
mvc-11053 | mvc-11053 | La2TiZnO6 | # generated using pymatgen
data_La2TiZnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59127393
_cell_length_b 5.59127393
_cell_length_c 5.59127462
_cell_angle_alpha 60.94953618
_cell_angle_beta 60.94953618
_cell_angle_gamma 60.94953220
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La2TiZnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67132834
_cell_length_b 5.67132834
_cell_length_c 13.59666214
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.6204675552930343,
1.1541956019221902,
2.753780405987091
],
[
4.86503454705642,
3.465173652549076,
8.267513142348342
],
[
0,
0,
0
],
[
3.2427510511747273,
2.3096846272356335,
5.510646774167717
],
[
3.6966483345973895,
1.0944532993541138,
... | [
[
4.887848992120908,
0,
2.7150094641677174
],
[
1.5976531102285465,
4.619369254471267,
2.715009464167717
],
[
0,
0,
5.59127462
]
] | [
57,
57,
22,
30,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.38166 | 3.0826 | 0.060063 | 148 | 148 | [
"La",
"O",
"Ti",
"Zn"
] |
mp-4957 | mp-4957 | CaNbO3 | # generated using pymatgen
data_CaNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55886600
_cell_length_b 5.71631700
_cell_length_c 7.98312100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55886600
_cell_length_b 5.71631700
_cell_length_c 7.98312100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.04846219378799998,
0.296951235516,
1.99578025
],
[
2.827895193788,
2.561207264484,
5.98734075
],
[
2.730970806212,
3.155109735516,
1.9957802500000004
],
[
5.510403806212,
5.4193657644840005,
5.98734075
],
[
2.779433,
0,
1.70191186344726... | [
[
5.558866,
0,
3.4038237268945253e-16
],
[
-3.5002346584808004e-16,
5.716317,
3.5002346584808004e-16
],
[
0,
0,
7.983121
]
] | [
20,
20,
20,
20,
41,
41,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.157008 | 0 | 0.058931 | 62 | 62 | [
"Ca",
"Nb",
"O"
] |
mp-1225593 | mp-1225593 | Er4MgS7 | # generated using pymatgen
data_Er4MgS7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55122427
_cell_length_b 6.55122427
_cell_length_c 11.43632292
_cell_angle_alpha 76.17712023
_cell_angle_beta 76.17712023
_cell_angle_gamma 33.48486843
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Er4MgS7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.54702799
_cell_length_b 3.77442000
_cell_length_c 11.43632292
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.44778412
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.2692787968781238e-15,
3.7111308675302546,
1.3302391774729874
],
[
1.8872099986891953,
2.3709601132058378,
8.588682447977309
],
[
1.887209998689195,
4.692092118855152,
5.312426463653167
],
[
1.8872099986891948,
6.074169028498382,
-1.527128215322504
]... | [
[
3.7744199973783927,
0,
2.311165684213605e-16
],
[
-1.887209998689198,
6.075116746710869,
-1.5652266195403526
],
[
0,
0,
11.43632292
]
] | [
68,
68,
68,
68,
12,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.232233 | 0 | 0.024752 | 8 | 8 | [
"Er",
"Mg",
"S"
] |
mp-973635 | mp-973635 | Lu2ZnIn | # generated using pymatgen
data_Lu2ZnIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09814797
_cell_length_b 5.09814797
_cell_length_c 5.09814797
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Lu2ZnIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20987000
_cell_length_b 7.20987000
_cell_length_c 7.20987000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.415125654272068,
3.1219652899264707,
7.647221955
],
[
1.4717085514240227,
1.0406550966421577,
2.549073985
],
[
0,
0,
0
],
[
2.943417102848046,
2.0813101932843137,
5.098147970000001
]
] | [
[
4.4151256542720665,
0,
2.5490739849999997
],
[
1.4717085514240233,
4.162620386568627,
2.5490739849999997
],
[
0,
0,
5.09814797
]
] | [
71,
71,
30,
49
] | [
1,
1,
1
] | -0.365838 | 0 | 0.010169 | 225 | 225 | [
"In",
"Lu",
"Zn"
] |
mp-1223662 | mp-1223662 | IrOsRu | # generated using pymatgen
data_IrOsRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.72725515
_cell_length_b 2.72725515
_cell_length_c 6.67351300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99997944
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_IrOsRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.72725515
_cell_length_b 2.72725515
_cell_length_c 6.67351300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
6.668381068503
],
[
-3.9698821998366535e-16,
1.574581331893367,
4.417038090388
],
[
1.3636279987667348,
0.7872906659466833,
2.2616068411090007
]
] | [
[
2.727255997533469,
0,
7.725687468934806e-16
],
[
-1.3636279987667352,
2.3618719978400504,
1.6699621449528173e-16
],
[
0,
0,
6.673513
]
] | [
77,
76,
44
] | [
1,
1,
1
] | 0.030233 | 0 | 0.063299 | 156 | 156 | [
"Ir",
"Os",
"Ru"
] |
mp-756088 | mp-756088 | SrTaNO2 | # generated using pymatgen
data_SrTaNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72168000
_cell_length_b 5.73092100
_cell_length_c 9.97924591
_cell_angle_alpha 55.00518868
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrTaNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73092100
_cell_length_b 5.72168000
_cell_length_c 9.97924591
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.99481132
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.361035887600001,
5.690847809366748,
1.9461526747434839
],
[
1.5143970973600007,
2.816161835380179,
1.944889199546226
],
[
1.3606441124000002,
2.8253886139892934,
6.030939184793886
],
[
4.207282902639999,
5.681621030757631,
6.0351444158619145
],
[
... | [
[
5.72168,
0,
3.503518548872714e-16
],
[
-3.5091754317063475e-16,
5.730918390754905,
0.00546870626528685
],
[
0,
0,
8.17504172636609
]
] | [
38,
38,
38,
38,
73,
73,
73,
73,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.749921 | 1.4941 | 0.000264 | 7 | 7 | [
"Sr",
"Ta",
"N",
"O"
] |
mp-569261 | mp-569261 | Pr7CoI12 | # generated using pymatgen
data_Pr7CoI12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.04951256
_cell_length_b 10.04951256
_cell_length_c 10.04951264
_cell_angle_alpha 107.08823450
_cell_angle_beta 107.08823450
_cell_angle_gamma 107.08823481
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Pr7CoI12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.16594001
_cell_length_b 16.16594001
_cell_length_c 11.17682777
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.8341161481587415,
0.23482399513682017,
2.636664595249344
],
[
4.774574896401694,
8.499887920382449,
1.5068691008259907
],
[
3.127672892785023,
7.878526718848154,
5.045968140672569
],
[
6.545880558877079,
6.1224216229449215,
4.121009147933904
],
[
... | [
[
9.60586049618031,
0,
-2.9529894719623324
],
[
-3.9971694516198735,
8.734711915519268,
-2.9529894719623324
],
[
0,
0,
10.04951264
]
] | [
59,
59,
59,
59,
59,
59,
59,
27,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.472424 | 0.0379 | 0 | 148 | 148 | [
"Co",
"I",
"Pr"
] |
mp-11533 | mp-11533 | ZrZnNi4 | # generated using pymatgen
data_ZrZnNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79341323
_cell_length_b 4.79341323
_cell_length_c 4.79341323
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrZnNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77891000
_cell_length_b 6.77891000
_cell_length_c 6.77891000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
4.15121762801642,
2.9353541349515457,
7.190119845
],
[
4.1423949068176755,
1.4707963704698481,
4.79341323
],
[
2.0800160233899545,
1.4707963704698477,
5.984128233517994
],
[
2.0800160233899536,
1.470796370469849,
3.6026982264... | [
[
4.15121762801642,
0,
2.3967066150000003
],
[
1.3837392093388068,
3.9138055132687275,
2.3967066150000003
],
[
0,
0,
4.79341323
]
] | [
40,
30,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.413618 | 0 | 0 | 216 | 216 | [
"Zr",
"Zn",
"Ni"
] |
mp-1112418 | mp-1112418 | K2SbAuBr6 | # generated using pymatgen
data_K2SbAuBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.94552980
_cell_length_b 7.94552980
_cell_length_c 7.94552980
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_K2SbAuBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.23667600
_cell_length_b 11.23667600
_cell_length_c 11.23667600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.293676884442096,
1.621874478839839,
3.9727648999999996
],
[
6.88103065332629,
4.865623436519519,
11.9182947
],
[
0,
0,
0
],
[
4.587353768884194,
3.2437489576796783,
7.945529799999999
],
[
3.4441347487867944,
4.860504800664299,
5.9654163... | [
[
6.881030653326291,
0,
3.972764899999999
],
[
2.293676884442095,
6.487497915359358,
3.9727649000000005
],
[
0,
0,
7.945529799999999
]
] | [
19,
19,
51,
79,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.236174 | 0.2596 | 0.064811 | 225 | 225 | [
"Au",
"Br",
"K",
"Sb"
] |
mp-561243 | mp-561243 | Sr2CuClO2 | # generated using pymatgen
data_Sr2CuClO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03741169
_cell_length_b 4.03741169
_cell_length_c 27.80849200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999493
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr2CuClO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03741169
_cell_length_b 4.03741169
_cell_length_c 27.80849200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.383679634668049,
2.3070158351489383,
11.755344780700002
],
[
1.3476376577494131,
0.04479367430793086,
21.024832844536
],
[
1.3060947069815965,
2.351809509456869,
25.322663091628
],
[
-0.6710683419501167,
3.4517073254525115,
6.783659155464001
],
[
... | [
[
4.037411999399059,
0,
1.1437057364213035e-15
],
[
-2.01870599969953,
3.4965009997604426,
2.472201651499303e-16
],
[
0,
0,
27.808492
]
] | [
38,
38,
38,
38,
38,
38,
29,
29,
29,
17,
17,
17,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.506354 | 2.3809 | 0 | 152 | 152 | [
"Cl",
"Cu",
"O",
"Sr"
] |
mp-2319 | mp-2319 | P2Os | # generated using pymatgen
data_P2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94843700
_cell_length_b 5.12694400
_cell_length_c 5.93519600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P2... | # generated using pymatgen
data_P2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94843700
_cell_length_b 5.12694400
_cell_length_c 5.93519600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P2... | [
[
1.4742185,
1.730615328032,
5.176695756788
],
[
1.4742184999999999,
3.396328671968,
0.7585002432120003
],
[
-5.0997762873706416e-17,
0.8328566719680001,
2.209097756788
],
[
-2.6293701507667993e-16,
4.294087328032,
3.7260982432120007
],
[
1.4742184... | [
[
2.948437,
0,
1.8053969672688123e-16
],
[
-3.1393477795038636e-16,
5.126944,
3.1393477795038636e-16
],
[
0,
0,
5.935196
]
] | [
15,
15,
15,
15,
76,
76
] | [
1,
1,
1
] | -0.520795 | 0.8561 | 0 | 58 | 58 | [
"P",
"Os"
] |
mp-752759 | mp-752759 | Co2NiO6 | # generated using pymatgen
data_Co2NiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88442411
_cell_length_b 9.58248500
_cell_length_c 4.89342450
_cell_angle_alpha 90.00322996
_cell_angle_beta 60.05560002
_cell_angle_gamma 90.00070625
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Co2NiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88442411
_cell_length_b 8.48040450
_cell_length_c 9.58248500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.000047752340702042736,
2.8270785089318524,
-0.00016385046925089782
],
[
0.00023959227175165255,
1.4134007411932896,
4.791160580134232
],
[
2.442476324697145,
2.8268014823865792,
4.791048559264603
],
[
2.4423409334730657,
1.4134007411932896,
-0.00011202... | [
[
4.884424109628932,
0,
-0.000060207305964960976
],
[
-2.4418254188386674,
4.240202223579868,
-0.0002156518502257866
],
[
0,
0,
9.582485
]
] | [
27,
27,
27,
27,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.944068 | 0 | 0.050461 | 64 | 64 | [
"Co",
"Ni",
"O"
] |
mp-1206506 | mp-1206506 | EuO2 | # generated using pymatgen
data_EuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91193800
_cell_length_b 3.88886405
_cell_length_c 5.47309703
_cell_angle_alpha 89.62100755
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu... | # generated using pymatgen
data_EuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50171512
_cell_length_b 5.50171512
_cell_length_c 5.50171512
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu... | [
[
2.9146165083433884,
0.9779844999999996,
1.3951449392561814
],
[
0.9741624656622584,
2.9339535000000003,
4.103675440331102
],
[
0.9812283770580267,
0.9779844999999996,
2.7548774166138026
],
[
2.90755059694762,
2.9339535000000003,
2.743942962973482
],
... | [
[
3.888778974005647,
0,
0.025723349587284155
],
[
-2.3953711750814496e-16,
3.911938,
2.3953711750814496e-16
],
[
0,
0,
5.47309703
]
] | [
63,
63,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.640877 | 0 | 0.001115 | 225 | 225 | [
"Eu",
"O"
] |
mp-1234 | mp-1234 | LuAl2 | # generated using pymatgen
data_LuAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48873961
_cell_length_b 5.48873961
_cell_length_c 5.48873961
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LuAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76225000
_cell_length_b 7.76225000
_cell_length_c 7.76225000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
4.75338793701789,
3.3611528438756855,
8.233109415
],
[
0,
0,
0
],
[
2.376693968508945,
1.6805764219378434,
4.1165547075
],
[
3.1689252913452606,
3.9213449845216326,
5.48873961
],
[
2.376693968508945,
1.6805764219378434,
6.860924512499999
... | [
[
4.753387937017892,
0,
2.7443698050000003
],
[
1.5844626456726294,
4.48153712516758,
2.744369805
],
[
0,
0,
5.488739609999999
]
] | [
71,
71,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.482302 | 0 | 0 | 227 | 227 | [
"Lu",
"Al"
] |
mp-773044 | mp-773044 | LiCuO2 | # generated using pymatgen
data_LiCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20986381
_cell_length_b 5.20986381
_cell_length_c 7.38749139
_cell_angle_alpha 60.59837871
_cell_angle_beta 60.59837871
_cell_angle_gamma 30.44087085
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.05423399
_cell_length_b 2.73552600
_cell_length_c 7.38749139
_cell_angle_alpha 90.00000000
_cell_angle_beta 120.58225011
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.400366711922824,
2.1107961756941083,
6.615910682665764
],
[
0.6792390589383765,
2.304377728631505,
3.407261494454021
],
[
2.3226003387748024,
0.04358123893359579,
2.2431941545866696
],
[
1.5034406352818295,
4.708583116444728,
6.1271917342748035
],
... | [
[
2.676643144887075,
0,
0.5645210018638198
],
[
1.1353926581913834,
4.930004404252941,
1.244436018652396
],
[
0,
0,
6.627833563242228
]
] | [
3,
3,
29,
29,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.425871 | 0.3343 | 0.024711 | 8 | 8 | [
"Li",
"Cu",
"O"
] |
mp-29092 | mp-29092 | Ba3(GeN)2 | # generated using pymatgen
data_Ba3(GeN)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10656800
_cell_length_b 9.72566600
_cell_length_c 10.23605881
_cell_angle_alpha 66.34425113
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ba3(GeN)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.72566600
_cell_length_b 4.10656800
_cell_length_c 10.23605881
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.65574887
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.0266419999999996,
8.666179922947954,
4.666649242098407
],
[
3.0799260000000004,
0.24226516414345048,
1.667078818998696
],
[
1.0266419999999998,
3.4368781145998644,
-0.03581564292812724
],
[
3.079926,
5.471566972491542,
6.369543704025231
],
[
1.... | [
[
4.106568,
0,
2.514547678340474e-16
],
[
-5.454849380643226e-16,
8.908445087091405,
-3.9023307489028953
],
[
0,
0,
10.23605881
]
] | [
56,
56,
56,
56,
56,
56,
32,
32,
32,
32,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.686235 | 0 | 0 | 11 | 11 | [
"Ba",
"Ge",
"N"
] |
mp-30501 | mp-30501 | Ti2Cd | # generated using pymatgen
data_Ti2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07814868
_cell_length_b 7.07814868
_cell_length_c 7.07814868
_cell_angle_alpha 156.66155926
_cell_angle_beta 156.66155926
_cell_angle_gamma 33.24211616
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.86327000
_cell_length_b 2.86327000
_cell_length_c 13.56481201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8198704145373366,
1.8992247539372873,
1.7335088518738766
],
[
0.8646130725560702,
0.9023139982160387,
4.186382850166943
],
[
0,
0,
0
]
] | [
[
2.8040908138556335,
0,
-0.5791284890151929
],
[
-0.11960732676222659,
2.801538752153326,
-0.5791284889439879
],
[
0,
0,
7.07814868
]
] | [
22,
22,
48
] | [
1,
1,
1
] | -0.0696 | 0 | 0 | 139 | 139 | [
"Ti",
"Cd"
] |
mp-1178361 | mp-1178361 | DyClO | # generated using pymatgen
data_DyClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79391300
_cell_length_b 4.19082500
_cell_length_c 9.47154200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | # generated using pymatgen
data_DyClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79391300
_cell_length_b 4.19082500
_cell_length_c 9.47154200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | [
[
1.8969565,
0,
1.0660883528940002
],
[
-1.2830701055091768e-16,
2.0954125,
8.405453647105999
],
[
0,
0,
2.9734769523959996
],
[
1.8969564999999997,
2.0954125,
6.498065047603999
],
[
0,
0,
9.21926747883
],
[
1.8969564999999997,
... | [
[
3.793913,
0,
2.3231017058467663e-16
],
[
-2.5661402110183536e-16,
4.190825,
2.5661402110183536e-16
],
[
0,
0,
9.471542
]
] | [
66,
66,
17,
17,
8,
8
] | [
1,
1,
1
] | -3.506048 | 5.1946 | 0.04895 | 59 | 59 | [
"Cl",
"Dy",
"O"
] |
mp-12627 | mp-12627 | Nb3S4 | # generated using pymatgen
data_Nb3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.66783190
_cell_length_b 9.66783190
_cell_length_c 3.40854500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999934
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nb3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.66783190
_cell_length_b 9.66783190
_cell_length_c 3.40854500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8521362500000013,
4.070040654801009,
1.238608738732848
],
[
2.5564087500000015,
3.1076870082287313,
6.762377678958815
],
[
2.5564087500000006,
0.9623536465722773,
4.144062959774031
],
[
0.8521362500000029,
7.410234434028009,
0.6898528937806805
],
[... | [
[
3.408545,
0,
2.0871318619998576e-16
],
[
3.2055028654395127e-15,
8.372588080600288,
-4.833916046445287
],
[
0,
0,
9.667831899999998
]
] | [
41,
41,
41,
41,
41,
41,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.387402 | 0 | 0 | 176 | 176 | [
"Nb",
"S"
] |
mp-1221595 | mp-1221595 | MnHg4S5 | # generated using pymatgen
data_MnHg4S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.13147512
_cell_length_b 15.13147512
_cell_length_c 15.13147512
_cell_angle_alpha 164.10658609
_cell_angle_beta 164.10658609
_cell_angle_gamma 22.54994583
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_MnHg4S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18391200
_cell_length_b 4.18391200
_cell_length_c 29.67888000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0314946266170484,
2.0714737482809893,
-0.5784340086288758
],
[
3.6711017507919084,
3.743347781676086,
11.167238154112086
],
[
1.2210542232636963,
1.2450841540892679,
8.747279996482948
],
[
2.8419350299704,
2.8978633424727107,
5.227327106259298
],
[... | [
[
4.143734272040663,
0,
-0.5784340086491363
],
[
-0.08074501880656636,
4.142947496561979,
-0.5784340086086154
],
[
0,
0,
15.13147512
]
] | [
25,
80,
80,
80,
80,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.453903 | 0 | 0.040358 | 119 | 119 | [
"Hg",
"Mn",
"S"
] |
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