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-23105 | mp-23105 | Sr3Fe2Br2O5 | # generated using pymatgen
data_Sr3Fe2Br2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01024835
_cell_length_b 4.01024836
_cell_length_c 13.65876308
_cell_angle_alpha 98.44160239
_cell_angle_beta 98.44160240
_cell_angle_gamma 89.99999998
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Sr3Fe2Br2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01024835
_cell_length_b 4.01024835
_cell_length_c 26.72233246
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.332410157235954,
3.4066365365949007,
8.79547320632998
],
[
0.54701382720618,
0.5592015864842763,
3.68587163730388
],
[
0,
0,
0
],
[
1.6606415161999664,
1.6976277255242003,
11.18958534665762
],
[
2.2187921524796184,
2.2682101596046347,
1... | [
[
3.966801334188951,
0,
-0.5887096771409929
],
[
-0.08736991225538886,
3.9658390352221544,
-0.5887096685280642
],
[
0,
0,
13.65876308371313
]
] | [
38,
38,
38,
26,
26,
35,
35,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.413544 | 1.0993 | 0.028331 | 139 | 139 | [
"Br",
"Fe",
"O",
"Sr"
] |
mp-1539667 | mp-1539667 | CsPbCl3 | # generated using pymatgen
data_CsPbCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81099900
_cell_length_b 11.27177565
_cell_length_c 7.96820029
_cell_angle_alpha 44.98454750
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsPbCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96820029
_cell_length_b 7.96820029
_cell_length_c 5.81099900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.905499499999999,
3.9250313043823097,
7.911249158929885
],
[
2.9054994999999995,
7.9226768074276706,
3.942851259753481
],
[
-4.843228889980218e-16,
7.909593024457767,
7.915892453639406
],
[
-2.4049205537731406e-16,
3.9275333189088317,
3.9276204873181997... | [
[
5.810999,
0,
3.558210662599235e-16
],
[
-4.879114779181095e-16,
7.968199129051943,
0.004297997469796283
],
[
0,
0,
7.96820029
]
] | [
55,
55,
82,
82,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.889313 | 2.7365 | 0 | 127 | 127 | [
"Cl",
"Cs",
"Pb"
] |
mp-20300 | mp-20300 | EuP | # generated using pymatgen
data_EuP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15767898
_cell_length_b 4.15767898
_cell_length_c 4.15767898
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuP... | # generated using pymatgen
data_EuP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87984600
_cell_length_b 5.87984600
_cell_length_c 5.87984600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuP... | [
[
0,
0,
0
],
[
2.400437078307048,
1.6973653358825387,
4.15767898
]
] | [
[
3.6006556174605735,
0,
2.0788394899999996
],
[
1.2002185391535238,
3.394730671765076,
2.0788394899999996
],
[
0,
0,
4.15767898
]
] | [
63,
15
] | [
1,
1,
1
] | -1.021443 | 0 | 0 | 225 | 225 | [
"Eu",
"P"
] |
mp-1217590 | mp-1217590 | TbCe3O8 | # generated using pymatgen
data_TbCe3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68738360
_cell_length_b 6.68738360
_cell_length_c 6.68738360
_cell_angle_alpha 131.77898274
_cell_angle_beta 131.77898274
_cell_angle_gamma 70.57832440
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_TbCe3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46356400
_cell_length_b 5.46356400
_cell_length_c 10.91711200
_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
],
[
0.4975936982014818,
3.664397518428297,
1.1118375067546622
],
[
1.994035361766763,
2.4429316789521973,
4.455529306735015
],
[
3.490477025332044,
1.2214658394760987,
1.1118375067153674
],
[
2.9777410100547246,
0.6157067286363958,
... | [
[
4.986918688897325,
0,
-2.2318542933042793
],
[
-0.9988479653637993,
4.8858633579043955,
-2.2318542932256906
],
[
0,
0,
6.6873836
]
] | [
65,
58,
58,
58,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.73626 | 0 | 0.04 | 139 | 139 | [
"Ce",
"O",
"Tb"
] |
mp-975288 | mp-975288 | RbNpO3 | # generated using pymatgen
data_RbNpO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33145700
_cell_length_b 4.33145700
_cell_length_c 4.33145700
_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_RbNpO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33145700
_cell_length_b 4.33145700
_cell_length_c 4.33145700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1657285,
2.1657285,
2.1657285000000006
],
[
0,
0,
0
],
[
0,
0,
2.1657285
],
[
-1.3261262376735994e-16,
2.1657285,
1.3261262376735994e-16
],
[
2.1657285,
0,
1.3261262376735994e-16
]
] | [
[
4.331457,
0,
2.652252475347199e-16
],
[
-2.652252475347199e-16,
4.331457,
2.652252475347199e-16
],
[
0,
0,
4.331457
]
] | [
37,
93,
8,
8,
8
] | [
1,
1,
1
] | -3.077545 | 0 | 0.012339 | 221 | 221 | [
"Rb",
"Np",
"O"
] |
mp-997088 | mp-997088 | KAgO2 | # generated using pymatgen
data_KAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48730955
_cell_length_b 6.48730955
_cell_length_c 6.01970000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 140.45683734
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38894000
_cell_length_b 12.20974801
_cell_length_c 6.01970000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2139914905003326,
4.514775,
3.3772460262516146
],
[
2.916214648717618,
1.504925,
1.6254115120061823
],
[
0.013423169952459017,
4.514775,
0.03734239303683709
],
[
4.116782969265491,
1.504925,
4.965315145220958
],
[
0.46406996180252863,
0.039... | [
[
4.130206139217949,
0,
-1.4846520117422033
],
[
9.680415914258447e-16,
6.0197,
3.6860031684136613e-16
],
[
0,
0,
6.48730955
]
] | [
19,
19,
47,
47,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.028857 | 1.0116 | 0 | 63 | 63 | [
"Ag",
"K",
"O"
] |
mp-752829 | mp-752829 | LiMnF3 | # generated using pymatgen
data_LiMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66221113
_cell_length_b 5.66221113
_cell_length_c 5.66221139
_cell_angle_alpha 56.61427416
_cell_angle_beta 56.61427416
_cell_angle_gamma 56.61428497
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37001759
_cell_length_b 5.37001759
_cell_length_c 14.21388267
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9165420238514616,
0.6323921215858198,
3.9605156532417625
],
[
5.489482955015997,
3.7876122228895936,
6.794597691079479
],
[
4.136466419229401,
2.854063105292941,
3.64446148235299
],
[
2.269558559638057,
1.565941239182472,
7.110651861968251
],
[
... | [
[
4.72786124272687,
0,
2.5464509771606214
],
[
1.678163736140588,
4.420004344475413,
2.5464509771606214
],
[
0,
0,
5.66221139
]
] | [
3,
3,
25,
25,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.006984 | 3.7857 | 0.040389 | 148 | 148 | [
"F",
"Li",
"Mn"
] |
mp-998620 | mp-998620 | RbSnF3 | # generated using pymatgen
data_RbSnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76606495
_cell_length_b 6.76606495
_cell_length_c 6.76606486
_cell_angle_alpha 61.64227895
_cell_angle_beta 61.64227895
_cell_angle_gamma 61.64227265
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbSnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93331830
_cell_length_b 6.93331830
_cell_length_c 16.36471810
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.882813505141682,
4.928947679467648,
11.536346327466726
],
[
0.9886836582082404,
0.7080200588338879,
1.657141673368964
],
[
5.067173969443389,
3.628724700951016,
8.493136385193965
],
[
2.8043231939065336,
2.008243037350521,
4.7003516156417255
],
[
... | [
[
5.954132417891036,
0,
3.213711570417845
],
[
1.917364745458886,
5.636967738301536,
3.213711570417845
],
[
0,
0,
6.76606486
]
] | [
37,
37,
50,
50,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.773164 | 4.0427 | 0.012824 | 148 | 148 | [
"F",
"Rb",
"Sn"
] |
mp-1219190 | mp-1219190 | Sm3HoS4 | # generated using pymatgen
data_Sm3HoS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.27383922
_cell_length_b 13.27383922
_cell_length_c 13.27383829
_cell_angle_alpha 17.16846278
_cell_angle_beta 17.16846278
_cell_angle_gamma 17.16846315
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sm3HoS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96259189
_cell_length_b 3.96259189
_cell_length_c 39.22558849
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.462358422752215,
0.8571198351925813,
3.5864125801877744
],
[
2.9163294819144436,
1.7093236555517952,
7.228387435953827
],
[
4.370300541076673,
2.5615274759110087,
10.870362291719879
],
[
0,
0,
0
],
[
2.1718838877251074,
1.2729880246463994,
... | [
[
3.9182009705608247,
0,
0.5914682909538272
],
[
1.914457993268063,
3.418647311103591,
0.5914682909538274
],
[
0,
0,
13.27383829
]
] | [
62,
62,
62,
67,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.264623 | 0 | 0 | 166 | 166 | [
"Ho",
"S",
"Sm"
] |
mp-1078167 | mp-1078167 | PrIn5Co | # generated using pymatgen
data_PrIn5Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65066600
_cell_length_b 4.65066600
_cell_length_c 7.60236800
_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_PrIn5Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65066600
_cell_length_b 4.65066600
_cell_length_c 7.60236800
_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
],
[
2.325333,
2.325333,
2.847711615401712e-16
],
[
2.325333,
0,
5.251229262848001
],
[
-1.423855807700856e-16,
2.325333,
5.251229262848001
],
[
2.325333,
0,
2.351138737152
],
[
-1.423855807700856e-16,
2.325333,
2.... | [
[
4.650666,
0,
2.847711615401712e-16
],
[
-2.847711615401712e-16,
4.650666,
2.847711615401712e-16
],
[
0,
0,
7.602368
]
] | [
59,
49,
49,
49,
49,
49,
27
] | [
1,
1,
1
] | -0.26432 | 0 | 0.006889 | 123 | 123 | [
"Co",
"In",
"Pr"
] |
mp-997086 | mp-997086 | SrAgO2 | # generated using pymatgen
data_SrAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04809600
_cell_length_b 6.04809600
_cell_length_c 3.64719007
_cell_angle_alpha 89.50893335
_cell_angle_beta 89.50893335
_cell_angle_gamma 105.78868782
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29747200
_cell_length_b 9.64700800
_cell_length_c 3.64719007
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.81400293
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.032971222677019525,
2.9097691116933477,
-0.8228140260195425
],
[
0.06594244535403905,
5.8195382233866955,
1.3784199479609152
],
[
1.8235280571251626,
0,
0.015629349122115204
],
[
1.8564992798021822,
2.9097691116933477,
2.2168633231025727
],
[
1... | [
[
3.6470561142503253,
0,
0.03125869824423041
],
[
0.06594244535403905,
5.8195382233866955,
-1.645628052039085
],
[
0,
0,
6.048096
]
] | [
38,
38,
47,
47,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.829447 | 0.7428 | 0 | 12 | 12 | [
"Sr",
"Ag",
"O"
] |
mp-1079976 | mp-1079976 | TmNiGe2 | # generated using pymatgen
data_TmNiGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56729552
_cell_length_b 8.56729552
_cell_length_c 4.17172100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 152.81666429
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmNiGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02664200
_cell_length_b 16.65474000
_cell_length_c 4.17172100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.4914245336890777,
1.0429302499999997,
5.873712109644072
],
[
0.42245210247796194,
3.1287907499999994,
1.7473194612049727
],
[
2.6506768657207638,
1.0429302499999997,
2.396265190604606
],
[
1.2631997704462763,
3.1287907499999994,
5.2247663802444375
],... | [
[
3.913876636167039,
0,
-0.946263949150956
],
[
6.708639028231666e-16,
4.171721,
2.5544423847928975e-16
],
[
0,
0,
8.56729552
]
] | [
69,
69,
28,
28,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.648705 | 0 | 0.031187 | 63 | 63 | [
"Ge",
"Ni",
"Tm"
] |
mp-22497 | mp-22497 | HoSiRu | # generated using pymatgen
data_HoSiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32094300
_cell_length_b 6.97179800
_cell_length_c 7.10244300
_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_HoSiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32094300
_cell_length_b 6.97179800
_cell_length_c 7.10244300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0802357499999995,
6.877469573059999,
5.7742009296840004
],
[
3.24070725,
0.09432842694,
1.3282420703160003
],
[
1.0802357499999997,
3.39157057306,
4.879463570316
],
[
3.24070725,
3.58022742694,
2.2229794296840004
],
[
1.0802357499999997,
2.... | [
[
4.320943,
0,
2.645814507124081e-16
],
[
-4.268995052500959e-16,
6.971798,
4.268995052500959e-16
],
[
0,
0,
7.102443
]
] | [
67,
67,
67,
67,
14,
14,
14,
14,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.819178 | 0 | 0 | 62 | 62 | [
"Ho",
"Ru",
"Si"
] |
mp-561182 | mp-561182 | Ba4Tl2Cu2HgO10 | # generated using pymatgen
data_Ba4Tl2Cu2HgO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 21.93821717
_cell_length_b 21.93821717
_cell_length_c 21.93821717
_cell_angle_alpha 169.74654220
_cell_angle_beta 169.74654220
_cell_angle_gamma 14.52006133
_symmetry_Int_Tables_number 1
_chemical_formula_... | # generated using pymatgen
data_Ba4Tl2Cu2HgO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92075200
_cell_length_b 3.92075200
_cell_length_c 43.52466999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
1.324639483971464,
1.3353451580073958,
14.76450072005837
],
[
2.2044657086607033,
2.222282096882466,
2.632872501343443
],
[
1.669168234109315,
1.682658373306986,
18.604636123723186
],
[
2.548994458798555,
2.5695953121820567,
6.473007905008258
],
[
... | [
[
3.905066979114569,
0,
-0.35035427255678764
],
[
-0.031433036344550386,
3.904940470189452,
-0.35035427237658534
],
[
0,
0,
21.93821717
]
] | [
56,
56,
56,
56,
81,
81,
29,
29,
80,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.858851 | 0 | 0.012531 | 139 | 139 | [
"Ba",
"Cu",
"Hg",
"O",
"Tl"
] |
mp-1104841 | mp-1104841 | Ca2Ni10H | # generated using pymatgen
data_Ca2Ni10H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94198901
_cell_length_b 5.02683344
_cell_length_c 7.81957700
_cell_angle_alpha 89.99895449
_cell_angle_beta 90.00135385
_cell_angle_gamma 119.41993377
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ca2Ni10H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94198901
_cell_length_b 8.75717656
_cell_length_c 7.81957700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
7.394252903589922,
4.37856164812813,
0.022171527556583512
],
[
7.393953911475302,
4.37856602671605,
3.9343215468421264
],
[
4.923919443355658,
2.764263853909486,
0.011693597381105009
],
[
2.453392350386278,
1.6142277368119298,
0.011776380795451999
],
... | [
[
4.941989008620355,
0,
-0.00011677495057075299
],
[
2.4692149065915485,
4.378587919655648,
-0.00009172760496808241
],
[
0,
0,
7.819577
]
] | [
20,
20,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
1
] | [
1,
1,
1
] | -0.130579 | 0 | 0.027294 | 35 | 35 | [
"Ca",
"H",
"Ni"
] |
mp-1055932 | mp-1055932 | Sc | # generated using pymatgen
data_Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21643650
_cell_length_b 3.27747653
_cell_length_c 3.29104742
_cell_angle_alpha 119.41251872
_cell_angle_beta 59.42934114
_cell_angle_gamma 89.17378792
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc
... | # generated using pymatgen
data_Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30222517
_cell_length_b 3.30222517
_cell_length_c 7.77620560
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc
... | [
[
0.00015015246890894433,
0.00017737066963950302,
3.2263879908287105
]
] | [
[
2.8087760481112403,
0,
1.5373144612291587
],
[
0.8706493836540544,
2.6874343884723704,
1.5378978564687582
],
[
0,
0,
3.2262873787910236
]
] | [
21
] | [
1,
1,
1
] | 0.052475 | 0 | 0.052475 | 166 | 166 | [
"Sc"
] |
mp-22260 | mp-22260 | Y(MnSn)6 | # generated using pymatgen
data_Y(MnSn)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46017366
_cell_length_b 5.46017366
_cell_length_c 9.00659100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999588
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Y(MnSn)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46017366
_cell_length_b 5.46017366
_cell_length_c 9.00659100
_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,
0
],
[
1.3650435000064094,
2.3643245002388524,
2.2383720348660012
],
[
-1.3650435000064098,
2.3643245002388524,
6.768218965134
],
[
1.3650435000064094,
2.3643245002388524,
6.768218965134001
],
[
2.7300870000128192,
2.321709885363067e-16... | [
[
5.4601740000256385,
0,
1.5467414092535708e-15
],
[
-2.7300870000128197,
4.728649000477705,
3.343392097753844e-16
],
[
0,
0,
9.006591
]
] | [
39,
25,
25,
25,
25,
25,
25,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.142049 | 0 | 0 | 191 | 191 | [
"Y",
"Mn",
"Sn"
] |
mp-2142 | mp-2142 | Te2Os | # generated using pymatgen
data_Te2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47121200
_cell_length_b 6.47121200
_cell_length_c 6.47121200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_Te2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47121200
_cell_length_b 6.47121200
_cell_length_c 6.47121200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
2.408242132164,
0.827363867836,
5.643848132164001
],
[
0.8273638678359997,
5.643848132164001,
2.4082421321640006
],
[
5.643848132164001,
2.408242132164,
0.8273638678360005
],
[
4.062969867836,
4.062969867836,
4.062969867836001
],
[
2.408242132164... | [
[
6.471212,
0,
3.962474531201971e-16
],
[
-3.962474531201971e-16,
6.471212,
3.962474531201971e-16
],
[
0,
0,
6.471212
]
] | [
52,
52,
52,
52,
52,
52,
52,
52,
76,
76,
76,
76
] | [
1,
1,
1
] | -0.353826 | 0.5231 | 0 | 205 | 205 | [
"Te",
"Os"
] |
mp-1186630 | mp-1186630 | PmPrZn2 | # generated using pymatgen
data_PmPrZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20986094
_cell_length_b 5.20986094
_cell_length_c 5.20986094
_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_PmPrZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36785600
_cell_length_b 7.36785600
_cell_length_c 7.36785600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0079146161495167,
2.1269168223094552,
5.20986094
],
[
0,
0,
0
],
[
4.511871924224275,
3.1903752334641826,
7.81479141
],
[
1.5039573080747584,
1.0634584111547276,
2.60493047
]
] | [
[
4.511871924224276,
0,
2.6049304699999998
],
[
1.503957308074758,
4.2538336446189104,
2.6049304699999998
],
[
0,
0,
5.20986094
]
] | [
61,
59,
30,
30
] | [
1,
1,
1
] | -0.316053 | 0 | 0 | 225 | 225 | [
"Pm",
"Pr",
"Zn"
] |
mp-774697 | mp-774697 | Li8NbO6 | # generated using pymatgen
data_Li8NbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43109000
_cell_length_b 5.53880111
_cell_length_c 6.02557412
_cell_angle_alpha 91.02631421
_cell_angle_beta 115.88994205
_cell_angle_gamma 119.18760976
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li8NbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43109000
_cell_length_b 5.53880111
_cell_length_c 6.02557412
_cell_angle_alpha 91.02631421
_cell_angle_beta 115.88994205
_cell_angle_gamma 119.18760976
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.916445203070785,
3.531800008382319,
0.04311350327344029
],
[
-0.7292201465370943,
4.154554770708839,
2.8193177109588046
],
[
2.0612949465376467,
2.325729446367654,
2.0301879241514946
],
[
-0.4856394636023755,
2.942540401597848,
5.056733331692522
],
... | [
[
4.885995627997767,
0,
-2.371452152434602
],
[
-3.050606766864743,
4.621933978480772,
-0.09920881342485065
],
[
0,
0,
6.02557412
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
41,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.260508 | 0 | 0.068263 | 2 | 2 | [
"Li",
"Nb",
"O"
] |
mp-1079182 | mp-1079182 | AlPt3 | # generated using pymatgen
data_AlPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53443900
_cell_length_b 5.53443900
_cell_length_c 3.94175300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | # generated using pymatgen
data_AlPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53443900
_cell_length_b 5.53443900
_cell_length_c 3.94175300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
1.9708765,
9.443435811198791e-33,
2.7672195
],
[
1.9708764999999997,
2.7672195,
2.9012470502264387e-16
],
[
-2.585996584470901e-16,
4.223252918754,
1.456033418754
],
[
-8.028699187422378e-17,
1.3111860812460001,
4.078405581246
],
[
-8.91563332864... | [
[
3.941753,
0,
2.4136275972397386e-16
],
[
-3.3888665032131393e-16,
5.534439,
3.3888665032131393e-16
],
[
0,
0,
5.534439
]
] | [
13,
13,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.679156 | 0 | 0.013529 | 127 | 127 | [
"Al",
"Pt"
] |
mp-777459 | mp-777459 | Li3FeF6 | # generated using pymatgen
data_Li3FeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04126360
_cell_length_b 6.04126360
_cell_length_c 6.04126391
_cell_angle_alpha 91.23840368
_cell_angle_beta 91.23840368
_cell_angle_gamma 91.23840054
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li3FeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.63546823
_cell_length_b 8.63546823
_cell_length_c 10.23512900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.337508001343818,
1.5006699507503864,
3.301577595176092
],
[
2.573362222638165,
5.667803397175439,
4.358985682082947
],
[
4.479204588515097,
2.6979355254479316,
5.514056188764504
],
[
1.4272281419036406,
3.3404431724153794,
0.26607363346473895
],
[
... | [
[
6.039852492547809,
0,
-0.13056704388537851
],
[
-0.13341976212907228,
6.038378697863311,
-0.13056704388537851
],
[
0,
0,
6.04126391
]
] | [
3,
3,
3,
3,
3,
3,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.970318 | 3.8156 | 0.01497 | 148 | 148 | [
"F",
"Fe",
"Li"
] |
mp-1220180 | mp-1220180 | NdEuB12 | # generated using pymatgen
data_NdEuB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86612816
_cell_length_b 5.86612816
_cell_length_c 5.86612816
_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_NdEuB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.29595800
_cell_length_b 8.29595800
_cell_length_c 8.29595800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3868106722768436,
2.3948367929619248,
5.866128159999999
],
[
0,
0,
0
],
[
4.573264639746178,
4.309192690478314,
7.92112671249856
],
[
1.1864539674693333,
1.9143558975163866,
2.054998552498559
],
[
6.094118745753439,
4.309192690478313,
8... | [
[
5.080216008415266,
0,
2.9330640800000003
],
[
1.6934053361384218,
4.789673585923851,
2.93306408
],
[
0,
0,
5.866128159999999
]
] | [
60,
63,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.484009 | 0 | 0 | 225 | 225 | [
"B",
"Eu",
"Nd"
] |
mp-31361 | mp-31361 | EuIBr | # generated using pymatgen
data_EuIBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81225000
_cell_length_b 8.47264500
_cell_length_c 9.80553100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | # generated using pymatgen
data_EuIBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81225000
_cell_length_b 8.47264500
_cell_length_c 9.80553100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | [
[
3.6091875,
1.916707169835,
8.550305365628
],
[
1.2030624999999995,
6.555937830165,
1.2552256343720003
],
[
3.6091874999999995,
6.153029669835,
6.157991134372001
],
[
1.2030624999999997,
2.319615330165,
3.647539865628
],
[
3.6091874999999995,
... | [
[
4.81225,
0,
2.946653279598425e-16
],
[
-5.187998789780913e-16,
8.472645,
5.187998789780913e-16
],
[
0,
0,
9.805531
]
] | [
63,
63,
63,
63,
53,
53,
53,
53,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.120316 | 0.9742 | 0.012332 | 62 | 62 | [
"Br",
"Eu",
"I"
] |
mp-759351 | mp-759351 | Li4Co3OF8 | # generated using pymatgen
data_Li4Co3OF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09640460
_cell_length_b 5.09640460
_cell_length_c 11.51812734
_cell_angle_alpha 78.61348342
_cell_angle_beta 78.61348342
_cell_angle_gamma 32.66027830
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li4Co3OF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.78160601
_cell_length_b 2.86592800
_cell_length_c 11.51812734
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.87201051
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.4329640009401015,
3.5062934249836872,
4.352503892454109
],
[
1.4329640009401017,
2.5891930322177537,
0.913438040300809
],
[
5.889745781097498e-16,
1.4156104625360375,
6.095969010747382
],
[
1.4329640009401017,
4.722396477977337,
-0.9226335344013789
]... | [
[
2.8659280018802034,
0,
1.7548747770446804e-16
],
[
-1.432964000940102,
4.786186775318785,
-1.006166075096181
],
[
0,
0,
11.51812734
]
] | [
3,
3,
3,
3,
27,
27,
27,
8,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.553258 | 1.9491 | 0.072122 | 8 | 8 | [
"Co",
"F",
"Li",
"O"
] |
mp-1226258 | mp-1226258 | CrFeAs2 | # generated using pymatgen
data_CrFeAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46530700
_cell_length_b 5.47265200
_cell_length_c 6.09118400
_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_CrFeAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46530700
_cell_length_b 5.47265200
_cell_length_c 6.09118400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7326534999999998,
4.073305828904,
4.884331622896001
],
[
-8.568524046659105e-17,
1.399346171096,
1.838739622896
],
[
1.7326535,
1.353288331864,
4.235663165184
],
[
-2.522382765353326e-16,
4.119363668136,
1.1900711651840004
],
[
1.7326535,
0... | [
[
3.465307,
0,
2.1218885628064585e-16
],
[
-3.3510328773236806e-16,
5.472652,
3.3510328773236806e-16
],
[
0,
0,
6.091184
]
] | [
24,
24,
26,
26,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.197365 | 0 | 0.000728 | 31 | 31 | [
"As",
"Cr",
"Fe"
] |
mp-647240 | mp-647240 | Np2InRh2 | # generated using pymatgen
data_Np2InRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74233900
_cell_length_b 7.74233900
_cell_length_c 3.38895400
_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_Np2InRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74233900
_cell_length_b 7.74233900
_cell_length_c 3.38895400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6944769999999996,
5.133944990900001,
6.4795635091
],
[
1.6944769999999996,
2.6083940091,
1.2627754909000002
],
[
1.6944769999999996,
6.4795635091,
2.6083940091000004
],
[
1.694477,
1.2627754909,
5.133944990900001
],
[
-2.370407668565929e-16,
... | [
[
3.388954,
0,
2.0751358342788096e-16
],
[
-4.74081533713186e-16,
7.742339,
4.74081533713186e-16
],
[
0,
0,
7.742339
]
] | [
93,
93,
93,
93,
49,
49,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.264548 | 0 | 0 | 127 | 127 | [
"In",
"Np",
"Rh"
] |
mp-310 | mp-310 | NpCo2 | # generated using pymatgen
data_NpCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91956948
_cell_length_b 4.91956978
_cell_length_c 4.91956900
_cell_angle_alpha 59.99999850
_cell_angle_beta 59.99999653
_cell_angle_gamma 60.00000354
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NpCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95732177
_cell_length_b 6.95732177
_cell_length_c 6.95732177
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
2.8403148056491063,
0.5021013851802769,
2.4597851711768643
],
[
2.84031484243206,
3.5147096962619386,
7.379355211774481
],
[
2.840314824040583,
2.0084055407211077,
4.919570191475673
],
[
1.4201574488032447,
4.016811081442215,
4.919570189719545
],
[
... | [
[
4.260472199277921,
0,
2.4597852466158914
],
[
1.4201574488032447,
4.016811081442215,
2.4597852431036364
],
[
0,
0,
4.919569893231817
]
] | [
93,
93,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.072884 | 0 | 0 | 227 | 227 | [
"Np",
"Co"
] |
mp-755709 | mp-755709 | LiFeO2 | # generated using pymatgen
data_LiFeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96946236
_cell_length_b 5.97667550
_cell_length_c 5.96947584
_cell_angle_alpha 119.96045653
_cell_angle_beta 90.00048408
_cell_angle_gamma 60.03953985
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiFeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44887760
_cell_length_b 8.44887760
_cell_length_c 8.44887760
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.8592200888009481,
2.4389824499750943,
1.4977559066797017
],
[
2.585891799746767,
0.000014633865432540507,
-1.490558955211404
],
[
1.7266734128988703,
2.43897757201995,
-2.9811209012245463
],
[
1.72667686625604,
2.4389824499750943,
0.007199918234051437... | [
[
5.171793910113976,
0,
-2.9811119768913
],
[
-1.7184367407284147,
4.8779551440399,
-2.981135787781746
],
[
0,
0,
5.976641610129506
]
] | [
3,
3,
3,
3,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.943661 | 1.6167 | 0.001279 | 227 | 227 | [
"Fe",
"Li",
"O"
] |
mp-1317973 | mp-1317973 | CaV2O4 | # generated using pymatgen
data_CaV2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17435597
_cell_length_b 6.17433516
_cell_length_c 6.37097202
_cell_angle_alpha 118.98966444
_cell_angle_beta 118.98308278
_cell_angle_gamma 89.99834121
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaV2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17434556
_cell_length_b 6.17434556
_cell_length_c 9.27921678
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.05403532195039433,
1.927828106540101,
3.281429041537691
],
[
3.6898011402800623,
3.2126578804048593,
-2.8944510892678057
],
[
2.700569778228953,
0.000005140491127523649,
1.6894282284266506
],
[
1.043254224310475,
5.14048598694496,
1.8827727453604246
... | [
[
5.401175278190523,
0,
-2.991608310303298
],
[
-1.657340473300538,
5.140491127436088,
-2.991863160070233
],
[
0,
0,
6.370452801233058
]
] | [
20,
20,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.772883 | 0 | 0.028544 | 141 | 141 | [
"Ca",
"O",
"V"
] |
mp-6625 | mp-6625 | LaAgSO | # generated using pymatgen
data_LaAgSO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09172300
_cell_length_b 4.09172300
_cell_length_c 9.10242200
_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_LaAgSO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09172300
_cell_length_b 4.09172300
_cell_length_c 9.10242200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.2527288687369013e-16,
2.0458615,
7.873913614770001
],
[
2.0458615,
0,
1.2285083852300003
],
[
2.0458615,
2.0458615,
4.551211
],
[
0,
0,
4.551211
],
[
-1.2527288687369013e-16,
2.0458615,
2.7940703546980004
],
[
2.0458615,
0,... | [
[
4.091723,
0,
2.5054577374738026e-16
],
[
-2.5054577374738026e-16,
4.091723,
2.5054577374738026e-16
],
[
0,
0,
9.102422
]
] | [
57,
57,
47,
47,
16,
16,
8,
8
] | [
1,
1,
1
] | -2.305926 | 1.3669 | 0.001667 | 129 | 129 | [
"La",
"Ag",
"S",
"O"
] |
mp-29088 | mp-29088 | Sr3(GeN)2 | # generated using pymatgen
data_Sr3(GeN)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91316000
_cell_length_b 9.10316200
_cell_length_c 9.69573486
_cell_angle_alpha 67.44017618
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr3(GeN)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.10316200
_cell_length_b 3.91316000
_cell_length_c 9.69573486
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.55982382
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.93487,
0.9982901536327956,
3.0094380908357268
],
[
0.9782899999999995,
7.4082929794169985,
3.1938880838345245
],
[
2.9348699999999996,
4.362571097146792,
4.6803350560337424
],
[
0.9782899999999998,
4.044012035903003,
1.5229911186365077
],
[
2.9... | [
[
3.91316,
0,
2.3961194342757283e-16
],
[
-5.147547562827779e-16,
8.406583133049795,
-3.492408685329749
],
[
0,
0,
9.69573486
]
] | [
38,
38,
38,
38,
38,
38,
32,
32,
32,
32,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.76862 | 0 | 0 | 11 | 11 | [
"Sr",
"Ge",
"N"
] |
mp-1606 | mp-1606 | NbAu2 | # generated using pymatgen
data_NbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70877991
_cell_length_b 4.70877991
_cell_length_c 2.77285700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999877
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70877991
_cell_length_b 4.70877991
_cell_length_c 2.77285700
_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,
0
],
[
1.3864285000000005,
1.3593076911442614,
2.354389925818994
],
[
1.3864285000000012,
2.718615382288523,
-5.836201234711624e-8
]
] | [
[
2.772857,
0,
1.6978852247716663e-16
],
[
1.5612608635576738e-15,
4.077923073432784,
-2.354390042543018
],
[
0,
0,
4.70877991
]
] | [
41,
79,
79
] | [
1,
1,
1
] | -0.11725 | 0 | 0 | 191 | 191 | [
"Nb",
"Au"
] |
mp-867260 | mp-867260 | CdAgPd2 | # generated using pymatgen
data_CdAgPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59529181
_cell_length_b 4.59529181
_cell_length_c 4.59529181
_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_CdAgPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49872400
_cell_length_b 6.49872400
_cell_length_c 6.49872400
_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
],
[
2.653092963508382,
1.8760200256150898,
4.595291809999999
],
[
3.979639445262573,
2.8140300384226355,
6.892937715
],
[
1.3265464817541912,
0.9380100128075451,
2.2976459050000004
]
] | [
[
3.9796394452625736,
0,
2.2976459050000004
],
[
1.326546481754191,
3.7520400512301806,
2.297645905
],
[
0,
0,
4.59529181
]
] | [
48,
47,
46,
46
] | [
1,
1,
1
] | -0.25831 | 0 | 0 | 225 | 225 | [
"Cd",
"Ag",
"Pd"
] |
mp-10911 | mp-10911 | Sc2Al3Ru | # generated using pymatgen
data_Sc2Al3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30207643
_cell_length_b 5.30207643
_cell_length_c 8.55175800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000531
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sc2Al3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30207643
_cell_length_b 5.30207643
_cell_length_c 8.55175800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.6510380022260205,
1.5305776680106045,
8.077315017918
],
[
-1.0809243876940703e-15,
3.0611553360212094,
3.801436017918001
],
[
2.6510380022260205,
1.5305776680106045,
4.750321982082001
],
[
-1.0809243876940703e-15,
3.0611553360212094,
0.4744429820820012... | [
[
5.302076004452043,
0,
1.5019558920754514e-15
],
[
-2.6510380022260223,
4.591733004031812,
3.2465854644170626e-16
],
[
0,
0,
8.551758
]
] | [
21,
21,
21,
21,
13,
13,
13,
13,
13,
13,
44,
44
] | [
1,
1,
1
] | -0.651631 | 0 | 0 | 194 | 194 | [
"Sc",
"Al",
"Ru"
] |
mp-1027145 | mp-1027145 | Mo3W(Se3S)2 | # generated using pymatgen
data_Mo3W(Se3S)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29200392
_cell_length_b 3.29200392
_cell_length_c 37.41087700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999838
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Mo3W(Se3S)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29200392
_cell_length_b 3.29200392
_cell_length_c 37.41087700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.6460020003044842,
0.95031966693605,
33.8979956497
],
[
1.6460020003044842,
0.95031966693605,
19.840185221164003
],
[
3.2226058856225586e-16,
1.9006393338721002,
12.811354828649998
],
[
3.2226058856225586e-16,
1.9006393338721002,
26.870699103143
],
... | [
[
3.2920040006089675,
0,
9.325488358331434e-16
],
[
-1.6460020003044833,
2.85095900080815,
2.0157710317042697e-16
],
[
0,
0,
37.410877
]
] | [
42,
42,
42,
74,
34,
34,
34,
34,
34,
34,
16,
16
] | [
1,
1,
1
] | -1.001522 | 0.3475 | 0.072893 | 156 | 156 | [
"Mo",
"S",
"Se",
"W"
] |
mp-27469 | mp-27469 | Th2BiN2 | # generated using pymatgen
data_Th2BiN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64442283
_cell_length_b 7.64442283
_cell_length_c 7.64442283
_cell_angle_alpha 149.03777043
_cell_angle_beta 149.03777043
_cell_angle_gamma 44.35571298
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Th2BiN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08091000
_cell_length_b 4.08091000
_cell_length_c 14.15772400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2022813819987899,
1.2983368295615763,
4.34084212213857
],
[
2.4288696892686445,
2.622922569540743,
1.12502167294545
],
[
0,
0,
0
],
[
0.7569391023920647,
2.940944549326739,
2.732931897594294
],
[
2.8742119688753704,
0.9803148497755797,
... | [
[
3.9328484021170236,
0,
-1.0892795175625596
],
[
-0.30169733084958816,
3.921259399102319,
-1.0892795173534215
],
[
0,
0,
7.64442283
]
] | [
90,
90,
83,
7,
7
] | [
1,
1,
1
] | -1.658805 | 0 | 0 | 139 | 139 | [
"Bi",
"N",
"Th"
] |
mp-14653 | mp-14653 | AgSb2F12 | # generated using pymatgen
data_AgSb2F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43027100
_cell_length_b 5.60626995
_cell_length_c 9.03434534
_cell_angle_alpha 104.03552619
_cell_angle_beta 88.53351340
_cell_angle_gamma 114.71384152
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_AgSb2F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43027100
_cell_length_b 5.60626995
_cell_length_c 9.03434534
_cell_angle_alpha 104.03552619
_cell_angle_beta 88.53351340
_cell_angle_gamma 114.71384152
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.8691792186898324,
2.4620178617512987,
5.266485077838304
],
[
3.9944245687601128,
0.056862764535008,
2.240593171858118
],
[
3.7439338686195525,
4.867172958967589,
8.29237698381849
],
[
3.01894033921718,
3.805841375088116,
6.751252144186958
],
[
... | [
[
5.428492398181244,
0,
0.13897271793209676
],
[
2.3098660391984214,
4.924035723502597,
1.3596520977445117
],
[
0,
0,
9.03434534
]
] | [
47,
51,
51,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.390103 | 0.5524 | 0 | 2 | 2 | [
"Ag",
"F",
"Sb"
] |
mp-697180 | mp-697180 | Mg3In | # generated using pymatgen
data_Mg3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.17692294
_cell_length_b 11.17692294
_cell_length_c 11.17692341
_cell_angle_alpha 32.78025496
_cell_angle_beta 32.78025496
_cell_angle_gamma 32.78025346
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30772221
_cell_length_b 6.30772221
_cell_length_c 31.70095280
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.687184823168832,
4.709920381095153,
12.006931164980045
],
[
7.712639224336345,
4.709920381095152,
12.896804615540336
],
[
6.33078053961728,
2.0184819350201955,
12.006931164980045
],
[
5.595681886903161,
1.569013437184096,
8.91896203931315
],
[
... | [
[
6.0513929137681295,
0,
1.7798892922639638
],
[
2.7639384845168924,
5.3833075567544535,
1.779889292263964
],
[
0,
0,
11.17692341
]
] | [
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
49,
49,
49,
49
] | [
1,
1,
1
] | -0.078701 | 0 | 0.003623 | 166 | 166 | [
"In",
"Mg"
] |
mp-1065190 | mp-1065190 | AgO | # generated using pymatgen
data_AgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29390374
_cell_length_b 3.29390374
_cell_length_c 5.59530763
_cell_angle_alpha 86.51839916
_cell_angle_beta 86.51839916
_cell_angle_gamma 86.04420108
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgO... | # generated using pymatgen
data_AgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81628400
_cell_length_b 4.49473200
_cell_length_c 5.59530763
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.76476165
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgO... | [
[
1.6439121752991344,
5.029388606594229e-19,
2.8976699237013737
],
[
0.10774314438572496,
1.640377595230625,
0.10001610870137369
],
[
0.2850686011957034,
3.2064526469076835,
1.5988591249027473
],
[
3.218242038174015,
0.07430254355356603,
4.396512939902747
... | [
[
3.2878243505982687,
0,
0.20003221740274735
],
[
0.21548628877144993,
3.28075519046125,
0.20003221740274732
],
[
0,
0,
5.59530763
]
] | [
47,
47,
8,
8
] | [
1,
1,
1
] | -0.442251 | 0 | 0.002875 | 15 | 15 | [
"Ag",
"O"
] |
mp-1207142 | mp-1207142 | Rb(CoAs)2 | # generated using pymatgen
data_Rb(CoAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72946459
_cell_length_b 7.72946459
_cell_length_c 7.72946459
_cell_angle_alpha 151.58689031
_cell_angle_beta 151.58689031
_cell_angle_gamma 40.61688895
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Rb(CoAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79390400
_cell_length_b 3.79390400
_cell_length_c 14.49796800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.6994780201391584,
0.9175786901415999,
2.933638853462069
],
[
0.7426818705740007,
2.7527360704248,
2.933638853720185
],
[
1.1757454381906751,
1.2536767533961863,
4.644266459933137
],
[
2.2664144525224845,
2.4166380071702136,
... | [
[
3.6778760949217375,
0,
-0.9310934416669887
],
[
-0.23571620420857828,
3.6703147605664,
-0.9310934411507572
],
[
0,
0,
7.72946459
]
] | [
37,
27,
27,
33,
33
] | [
1,
1,
1
] | -0.390375 | 0 | 0 | 139 | 139 | [
"As",
"Co",
"Rb"
] |
mp-1225952 | mp-1225952 | CsNbWO6 | # generated using pymatgen
data_CsNbWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47338743
_cell_length_b 7.47338743
_cell_length_c 7.47338743
_cell_angle_alpha 120.36787284
_cell_angle_beta 119.78326927
_cell_angle_gamma 89.86990417
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CsNbWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43179400
_cell_length_b 7.49785600
_cell_length_c 10.58095800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
7.52375658076405,
5.359022764093582,
9.291479130109124
],
[
1.079723242169918,
0.7585901145667615,
5.589309416967551
],
[
4.301739911466984,
3.058806439330172,
7.440394273538338
],
[
3.224009170741418,
1.5053254381361312e-16,
9.320995442901557
],
[
... | [
[
6.448018341482838,
0,
3.6952160269243066
],
[
2.15546148145113,
6.117612878660344,
3.7121850907129654
],
[
0,
0,
7.473387429439404
]
] | [
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55,
41,
41,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.631494 | 2.9188 | 0 | 74 | 74 | [
"Cs",
"Nb",
"O",
"W"
] |
mvc-3306 | mvc-3306 | VZnPO5 | # generated using pymatgen
data_VZnPO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47059355
_cell_length_b 5.47059355
_cell_length_c 7.20872623
_cell_angle_alpha 72.47261205
_cell_angle_beta 72.47261205
_cell_angle_gamma 97.16836900
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_VZnPO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23780200
_cell_length_b 8.20510800
_cell_length_c 7.20872623
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.08152416
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9901962779869544,
2.5340083442672,
1.956830128004378
],
[
1.9901962779869544,
2.5340083442672,
-1.647532986995622
],
[
4.0510685911086135,
0.9154105143665257,
0.1546485705043783
],
[
-0.07067603513470365,
4.152606174167874,
3.759011685504378
],
[
... | [
[
5.216610858216557,
0,
-1.647532986995622
],
[
-1.2362183022426476,
5.0680166885344,
-1.647532986995622
],
[
0,
0,
7.20872623
]
] | [
23,
23,
30,
30,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.467862 | 1.8164 | 0.021357 | 15 | 15 | [
"O",
"P",
"V",
"Zn"
] |
mp-754253 | mp-754253 | EuTlO2 | # generated using pymatgen
data_EuTlO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81374276
_cell_length_b 6.81374276
_cell_length_c 6.81374316
_cell_angle_alpha 30.54910173
_cell_angle_beta 30.54910173
_cell_angle_gamma 30.54910689
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_EuTlO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59008776
_cell_length_b 3.59008776
_cell_length_c 19.47248421
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.532877313290114,
1.535109143959531,
4.352661104421318
],
[
0,
0,
0
],
[
1.1396934758880195,
0.6907377104160304,
2.6404428059982163
],
[
3.9260611506922074,
2.3794805775030308,
6.064879402844421
]
] | [
[
3.463265876329939,
0,
0.94578952442132
],
[
1.6024887502502883,
3.070218287919061,
0.94578952442132
],
[
0,
0,
6.81374316
]
] | [
63,
81,
8,
8
] | [
1,
1,
1
] | -2.210641 | 0 | 0.078345 | 166 | 166 | [
"Eu",
"O",
"Tl"
] |
mp-581831 | mp-581831 | Gd5CuBi3 | # generated using pymatgen
data_Gd5CuBi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.44285787
_cell_length_b 9.44285753
_cell_length_c 6.52101009
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000116
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Gd5CuBi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.44285770
_cell_length_b 9.44285770
_cell_length_c 6.52101009
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.6302525225000024,
6.104261610539253,
5.91856078213381
],
[
4.890757567500001,
2.073493093617364,
8.245725848431535
],
[
3.260505045000002,
5.451836469437746,
2.2371022978951938e-7
],
[
4.890757567500002,
6.104261610539253,
3.5242972488297752
],
[
... | [
[
6.52101009,
0,
3.9929670669630467e-16
],
[
3.1309095687836643e-15,
8.177754704156618,
-4.721428429434654
],
[
0,
0,
9.44285753
]
] | [
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
29,
29,
83,
83,
83,
83,
83,
83
] | [
1,
1,
1
] | -0.680787 | 0 | 0 | 193 | 193 | [
"Bi",
"Cu",
"Gd"
] |
mp-569494 | mp-569494 | SmMg2Ni9 | # generated using pymatgen
data_SmMg2Ni9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.33931821
_cell_length_b 8.33931821
_cell_length_c 8.33931863
_cell_angle_alpha 33.99260583
_cell_angle_beta 33.99260583
_cell_angle_gamma 33.99260464
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmMg2Ni9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87533215
_cell_length_b 4.87533215
_cell_length_c 23.54976609
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
0.9764596351125057,
0.5989062677761172,
5.144725851352222
],
[
5.799334099621419,
3.5569903929422044,
6.044810283748892
],
[
2.2596255736277424,
1.3859291978996493,
9.286029024711995
],
[
5.1525592720175,
1.7200549776280807,
... | [
[
4.662395304799689,
0,
1.425108752550557
],
[
2.113398429934235,
4.155896660718321,
1.425108752550557
],
[
0,
0,
8.33931863
]
] | [
62,
12,
12,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.260145 | 0 | 0 | 166 | 166 | [
"Mg",
"Ni",
"Sm"
] |
mp-19349 | mp-19349 | NaMn(SiO3)2 | # generated using pymatgen
data_NaMn(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43428255
_cell_length_b 6.51852149
_cell_length_c 6.51852077
_cell_angle_alpha 84.36343789
_cell_angle_beta 78.69206508
_cell_angle_gamma 78.69203383
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_NaMn(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.66069446
_cell_length_b 8.75416777
_cell_length_c 5.43428255
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.34387721
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.159187042294712,
4.488400356781684,
2.6492269962942294
],
[
4.345050101542277,
1.8912190276594085,
5.57509438881417
],
[
1.4445448749894898,
0.609783159623033,
6.223079372181323
],
[
5.059699948532178,
5.769848984056828,
2.0012313219220568
],
[
... | [
[
5.328789607748671,
0,
1.0655647092430656
],
[
1.1754475360883174,
6.379619384441092,
0.6402359058653335
],
[
0,
0,
6.51852077
]
] | [
11,
11,
25,
25,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.785675 | 2.8847 | 0.007696 | 15 | 15 | [
"Mn",
"Na",
"O",
"Si"
] |
mp-559933 | mp-559933 | Ba3In2Cl2O5 | # generated using pymatgen
data_Ba3In2Cl2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.10970489
_cell_length_b 13.10970489
_cell_length_c 13.10970489
_cell_angle_alpha 161.11627881
_cell_angle_beta 161.11627881
_cell_angle_gamma 26.82935433
_symmetry_Int_Tables_number 1
_chemical_formula_str... | # generated using pymatgen
data_Ba3In2Cl2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30120800
_cell_length_b 4.30120800
_cell_length_c 25.50405201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.7280343966112466,
2.804552457954317,
3.294625869232366
],
[
2.062798411341049,
2.1206574088571544,
12.404105854124156
],
[
1.3975624260708515,
1.4367623597599932,
8.40388094901595
],
[
3.7855321277820586,
3.891711719919755,
9.653615543560825
],
[
... | [
[
4.242937692532708,
0,
-0.705599035870702
],
[
-0.11734086985060979,
4.24131481771431,
-0.7055990358809814
],
[
0,
0,
13.10970489
]
] | [
56,
56,
56,
49,
49,
17,
17,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.580105 | 1.4493 | 0.0052 | 139 | 139 | [
"Ba",
"Cl",
"In",
"O"
] |
mp-1205901 | mp-1205901 | Sm2Ge6Rh | # generated using pymatgen
data_Sm2Ge6Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02662200
_cell_length_b 4.19604200
_cell_length_c 11.32640618
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.23895361
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sm2Ge6Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02662200
_cell_length_b 22.29206601
_cell_length_c 4.19604200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.0859736212171835,
2.098021,
5.758058956283906
],
[
0.45748228030532734,
2.098021,
2.5327112808832357
],
[
1.965945827186167,
2.098021,
10.883822834243459
],
[
1.5219162275529448,
2.098021,
8.4255878887127
],
[
3.936805151878493,
0,
10.4... | [
[
3.9624979888381198,
0,
-0.7157474549992147
],
[
-2.5693347021939295e-16,
4.196042,
2.5693347021939295e-16
],
[
0,
0,
11.32640618
]
] | [
62,
62,
32,
32,
32,
32,
32,
32,
45
] | [
1,
1,
1
] | -0.526946 | 0 | 0.066901 | 38 | 38 | [
"Ge",
"Rh",
"Sm"
] |
mp-1079307 | mp-1079307 | Dy3(CoGe2)2 | # generated using pymatgen
data_Dy3(CoGe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70432638
_cell_length_b 5.70432638
_cell_length_c 8.00740058
_cell_angle_alpha 73.56770493
_cell_angle_beta 73.56770493
_cell_angle_gamma 42.99322886
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Dy3(CoGe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.61505801
_cell_length_b 4.18065800
_cell_length_c 8.00740058
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.69986099
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.090329001150508,
1.2483253258975944,
5.152854462704666
],
[
-1.311432438622987e-16,
3.807957030726896,
1.2408940957612882
],
[
0,
0,
0
],
[
2.090329001150508,
1.930529054018084,
2.359212589873309
],
[
2.7402904036822963e-16,
3.1257533026064... | [
[
4.1806580023010165,
0,
2.559914720423854e-16
],
[
-2.090329001150508,
5.056282356624491,
-1.613652021534046
],
[
0,
0,
8.00740058
]
] | [
66,
66,
66,
27,
27,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.719393 | 0 | 0.007275 | 12 | 12 | [
"Co",
"Dy",
"Ge"
] |
mp-675310 | mp-675310 | Na3(VSe2)5 | # generated using pymatgen
data_Na3(VSe2)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 38.01660923
_cell_length_b 22.29953114
_cell_length_c 14.77093128
_cell_angle_alpha 12.26883683
_cell_angle_beta 13.58720663
_cell_angle_gamma 9.06245488
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Na3(VSe2)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20044225
_cell_length_b 8.46907675
_cell_length_c 9.50550473
_cell_angle_alpha 60.39583701
_cell_angle_beta 71.47043479
_cell_angle_gamma 76.50252921
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.857031159263609,
3.5774691403796446,
6.886628656214085
],
[
2.375886326079334,
0.7246153105282218,
4.780416972376806
],
[
-0.08058126099721938,
5.198168695093375,
-0.8202654871413886
],
[
3.6189812582969774,
7.207091370747796,
4.798681429540239
],
... | [
[
6.159362076933381,
0,
-0.7125608215581417
],
[
-2.3968045608477806,
7.321787166714375,
-3.5173884509094204
],
[
0,
0,
9.085276801366323
]
] | [
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11,
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23,
23,
23,
23,
23,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.083905 | 0.1373 | 0 | 1 | 1 | [
"Na",
"Se",
"V"
] |
mp-1221868 | mp-1221868 | MnCoCu4(SnS4)2 | # generated using pymatgen
data_MnCoCu4(SnS4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43536400
_cell_length_b 6.67474044
_cell_length_c 10.18119861
_cell_angle_alpha 90.25448669
_cell_angle_beta 105.46653958
_cell_angle_gamma 114.00178982
_symmetry_Int_Tables_number 1
_chemical_formula_st... | # generated using pymatgen
data_MnCoCu4(SnS4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43536400
_cell_length_b 6.67474044
_cell_length_c 10.18119861
_cell_angle_alpha 90.25448669
_cell_angle_beta 105.46653958
_cell_angle_gamma 114.00178982
_symmetry_Int_Tables_number 1
_chemical_formula_st... | [
[
0.19856040266540229,
3.7796586006448885,
0.7075808932834449
],
[
4.230090647727386,
0.7559897736415999,
5.093280389393529
],
[
2.211870916304166,
2.2586081920144605,
7.975800541771617
],
[
-1.8153747913986225,
5.299747497972511,
3.625595969122597
],
... | [
[
5.238529655582942,
0,
-1.4494788236031784
],
[
-2.825271409646809,
6.047240898152207,
-0.029646634193619934
],
[
0,
0,
10.18119861
]
] | [
25,
27,
29,
29,
29,
29,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.616896 | 0.1679 | 0.019406 | 1 | 1 | [
"Co",
"Cu",
"Mn",
"S",
"Sn"
] |
mp-5158 | mp-5158 | KNO3 | # generated using pymatgen
data_KNO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49905900
_cell_length_b 6.59908800
_cell_length_c 9.29709000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KN... | # generated using pymatgen
data_KNO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49905900
_cell_length_b 6.59908800
_cell_length_c 9.29709000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KN... | [
[
1.37476475,
1.6799958230399998,
5.421756084030001
],
[
4.12429425,
4.91909217696,
3.875333915970001
],
[
1.3747647499999998,
4.9795398230400005,
8.523878915970002
],
[
4.12429425,
1.61954817696,
0.7732110840300005
],
[
1.3747647499999998,
2.7... | [
[
5.499059,
0,
3.367202501336222e-16
],
[
-4.0407759982458543e-16,
6.599088,
4.0407759982458543e-16
],
[
0,
0,
9.29709
]
] | [
19,
19,
19,
19,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.426689 | 2.9387 | 0 | 62 | 62 | [
"K",
"N",
"O"
] |
mp-1216945 | mp-1216945 | TiInPt2 | # generated using pymatgen
data_TiInPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23899400
_cell_length_b 3.23899400
_cell_length_c 6.62818700
_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_TiInPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23899400
_cell_length_b 3.23899400
_cell_length_c 6.62818700
_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,
3.3140935
],
[
0,
0,
0
],
[
1.619497,
1.619497,
1.884148321181
],
[
1.619497,
1.619497,
4.744038678819
]
] | [
[
3.238994,
0,
1.983311817278741e-16
],
[
-1.983311817278741e-16,
3.238994,
1.983311817278741e-16
],
[
0,
0,
6.628187
]
] | [
22,
49,
78,
78
] | [
1,
1,
1
] | -0.68809 | 0 | 0.072892 | 123 | 123 | [
"In",
"Pt",
"Ti"
] |
mp-1104492 | mp-1104492 | FeSO4F | # generated using pymatgen
data_FeSO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15935349
_cell_length_b 5.19946757
_cell_length_c 7.39938431
_cell_angle_alpha 69.84433657
_cell_angle_beta 69.68496050
_cell_angle_gamma 88.35310923
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_FeSO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15935349
_cell_length_b 5.19946757
_cell_length_c 7.39938431
_cell_angle_alpha 110.15566343
_cell_angle_beta 110.31503950
_cell_angle_gamma 88.35310923
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.25196069996252524,
2.4274848365793025,
4.595487291581115
],
[
0,
0,
0
],
[
2.5344136223014666,
4.419872146019804,
8.244414244338556
],
[
1.8000955136985328,
0.435097527138801,
2.7377940990580036
],
[
3.2073349087001692,
3.6735419330134973,... | [
[
4.83843053592505,
0,
1.7912337602343296
],
[
-0.5039213999250505,
4.854969673158605,
1.791590273162229
],
[
0,
0,
7.39938431
]
] | [
26,
26,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.048003 | 2.1726 | 0.009631 | 2 | 2 | [
"F",
"Fe",
"O",
"S"
] |
mp-10886 | mp-10886 | Al3Cu2 | # generated using pymatgen
data_Al3Cu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13798600
_cell_length_b 4.13798600
_cell_length_c 5.03083400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000005
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Al3Cu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13798600
_cell_length_b 4.13798600
_cell_length_c 5.03083400
_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,
0
],
[
2.068992998436359,
1.194533665802374,
3.2598144144780004
],
[
6.890836061487879e-17,
2.3890673316047484,
1.7710195855220006
],
[
2.068992998436359,
1.194533665802374,
0.800566676088001
],
[
6.890836061487879e-17,
2.38906733160474... | [
[
4.137985996872718,
0,
1.1721960311602518e-15
],
[
-2.0689929984363604,
3.583600997407122,
2.5337856549082797e-16
],
[
0,
0,
5.030834
]
] | [
13,
13,
13,
29,
29
] | [
1,
1,
1
] | -0.158314 | 0 | 0.033896 | 164 | 164 | [
"Al",
"Cu"
] |
mp-1206049 | mp-1206049 | Rb2SnF6 | # generated using pymatgen
data_Rb2SnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06066500
_cell_length_b 6.15195138
_cell_length_c 6.15195138
_cell_angle_alpha 119.99999334
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Rb2SnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15195138
_cell_length_b 6.15195138
_cell_length_c 5.06066500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.455285424045,
1.7759155118249386,
3.075975483569492
],
[
1.6053795759549998,
3.5518310236498767,
-4.128610173849468e-7
],
[
0,
0,
0
],
[
3.9417873931550003,
1.672209149596409,
-1.9437579230557622e-7
],
[
1.118877606845,
3.6555373858784055,
... | [
[
5.060665,
0,
3.09876359690352e-16
],
[
-3.2623038706688165e-16,
5.327746535474815,
-3.0759763092915255
],
[
0,
0,
6.15195138
]
] | [
37,
37,
50,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.033179 | 5.1882 | 0 | 164 | 164 | [
"F",
"Rb",
"Sn"
] |
mp-1539893 | mp-1539893 | CaCrF4 | # generated using pymatgen
data_CaCrF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64265248
_cell_length_b 6.64265248
_cell_length_c 6.64265248
_cell_angle_alpha 131.13125043
_cell_angle_beta 131.13125043
_cell_angle_gamma 71.60463248
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaCrF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49547600
_cell_length_b 5.49547600
_cell_length_c 10.77491600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9778447566761708,
3.6716365768975154,
-0.08848519257647158
],
[
0.992614918892057,
1.2238788589658385,
2.184722429141176
],
[
4.486868480546968,
2.447757717931677,
3.232841047293912
],
[
1.4688210328053741,
4.895515435863354,
3.232841047553145
],
[... | [
[
5.003277285525708,
0,
-2.2732076219768804
],
[
-1.0328176099574797,
4.895515435863354,
-2.2732076214584147
],
[
0,
0,
6.64265248
]
] | [
20,
20,
24,
24,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.536769 | 0 | 0 | 140 | 140 | [
"Ca",
"Cr",
"F"
] |
mp-758978 | mp-758978 | Li3(NiO2)4 | # generated using pymatgen
data_Li3(NiO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77150298
_cell_length_b 5.77150298
_cell_length_c 5.61588311
_cell_angle_alpha 61.61058602
_cell_angle_beta 61.61058602
_cell_angle_gamma 93.43545162
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li3(NiO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91380601
_cell_length_b 8.40313401
_cell_length_c 5.61588311
_cell_angle_alpha 90.00000000
_cell_angle_beta 133.90813338
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.123338883093664,
2.359014726169709,
-1.1621427669947209
],
[
0.8359322896145935,
4.718029452339418,
-1.204831228013523
],
[
-0.8171581012881594,
2.359014726169709,
4.393745920322559
],
[
1.6530903909027526,
2.359014726169709,
0.17292583166391884
],
... | [
[
4.9404969843818245,
0,
-2.6701371973172794
],
[
-1.6343162025763187,
4.718029452339418,
-2.7555141193548836
],
[
0,
0,
5.77150298
]
] | [
3,
3,
3,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.313812 | 0 | 0.055798 | 12 | 12 | [
"Li",
"Ni",
"O"
] |
mp-1025168 | mp-1025168 | RuF6 | # generated using pymatgen
data_RuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47227596
_cell_length_b 5.47227596
_cell_length_c 5.47227654
_cell_angle_alpha 109.47121209
_cell_angle_beta 109.47122491
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31884033
_cell_length_b 6.31884033
_cell_length_c 6.31884033
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ru... | [
[
0,
0,
0
],
[
3.642154444540932,
4.1538851409403166e-17,
2.575392105746663
],
[
1.5171576261238178,
3.94447245442612e-16,
1.0727924455123188
],
[
1.8210775121069562,
3.1541977745135568,
-2.575391289501848
],
[
0.7585789337947466,
1.31389683792... | [
[
5.15931207066475,
0,
-1.8240914087410185
],
[
-2.5796556247630473,
4.468094612435592,
-1.8240919862622937
],
[
0,
0,
5.47227596
]
] | [
44,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.902815 | 0 | 0.004767 | 229 | 229 | [
"Ru",
"F"
] |
mp-20966 | mp-20966 | Ba2UCoO6 | # generated using pymatgen
data_Ba2UCoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97377102
_cell_length_b 5.97377102
_cell_length_c 5.97377102
_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_Ba2UCoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44818799
_cell_length_b 8.44818799
_cell_length_c 8.44818799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.173437459711278,
3.658172709806352,
8.96065653
],
[
1.7244791532370927,
1.219390903268784,
2.9868855099999987
],
[
0,
0,
0
],
[
3.4489583064741853,
2.4387818065375675,
5.973771019999999
],
[
4.316816236173977,
1.2114453521430852,
4.4705... | [
[
5.173437459711279,
0,
2.9868855099999996
],
[
1.724479153237092,
4.877563613075136,
2.9868855099999996
],
[
0,
0,
5.97377102
]
] | [
56,
56,
92,
27,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.00626 | 0 | 0.016199 | 225 | 225 | [
"Ba",
"Co",
"O",
"U"
] |
mp-989552 | mp-989552 | LaMoN3 | # generated using pymatgen
data_LaMoN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74091048
_cell_length_b 5.74091048
_cell_length_c 5.74090964
_cell_angle_alpha 59.84629482
_cell_angle_beta 59.84629482
_cell_angle_gamma 59.84629786
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaMoN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72756765
_cell_length_b 5.72756765
_cell_length_c 14.07861355
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.8995991400456065,
3.460525624439173,
8.710025339377745
],
[
1.5876717515141903,
1.121352711165252,
2.982443361911411
],
[
3.2351569116652583,
2.284950885144231,
5.860965198139064
],
[
6.5470843001966745,
4.624123798418151,
5.847637535605397
],
[
... | [
[
4.964055975994407,
0,
2.8571271574663335
],
[
1.6597988010684253,
4.678345826547841,
2.8571271574663335
],
[
0,
0,
5.74090964
]
] | [
57,
57,
42,
42,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.08525 | 1.2125 | 0.029349 | 161 | 161 | [
"La",
"Mo",
"N"
] |
mp-1216615 | mp-1216615 | TlCoNiS2 | # generated using pymatgen
data_TlCoNiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24831159
_cell_length_b 7.24831159
_cell_length_c 7.24831159
_cell_angle_alpha 150.35269865
_cell_angle_beta 150.35269865
_cell_angle_gamma 42.42392524
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_TlCoNiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70888600
_cell_length_b 3.70888600
_cell_length_c 13.51445200
_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
],
[
0.7080147747932147,
2.682480629603215,
2.675256510541212
],
[
2.6263024899450387,
0.8941602098677379,
2.675256510583514
],
[
2.183891116154672,
2.342606757191647,
1.0035909608468063
],
[
1.1504261485835807,
1.2340340822793048,
... | [
[
3.585446347520951,
0,
-0.9488992843953352
],
[
-0.25112908278269697,
3.576640839470953,
-0.9488992844799383
],
[
0,
0,
7.24831159
]
] | [
81,
27,
28,
16,
16
] | [
1,
1,
1
] | -0.531572 | 0 | 0.067156 | 119 | 119 | [
"Co",
"Ni",
"S",
"Tl"
] |
mp-165 | mp-165 | Si | # generated using pymatgen
data_Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85048180
_cell_length_b 3.85048180
_cell_length_c 6.36568600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999660
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si
... | # generated using pymatgen
data_Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85048180
_cell_length_b 3.85048180
_cell_length_c 6.36568600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si
... | [
[
1.9252409989400194,
1.1115383328288613,
5.964927872184001
],
[
7.954814592666161e-17,
2.223076665657723,
2.7820848721840004
],
[
1.9252409989400194,
1.1115383328288613,
3.583601127816001
],
[
7.954814592666161e-17,
2.223076665657723,
0.40075812781600134
... | [
[
3.850481997880038,
0,
1.090752776684133e-15
],
[
-1.9252409989400188,
3.3346149984865843,
2.3577401057725696e-16
],
[
0,
0,
6.365686
]
] | [
14,
14,
14,
14
] | [
1,
1,
1
] | 0.013417 | 0.5139 | 0.013417 | 194 | 194 | [
"Si"
] |
mp-1218356 | mp-1218356 | SrAlGa | # generated using pymatgen
data_SrAlGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40418827
_cell_length_b 4.40418827
_cell_length_c 4.83249800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000402
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrAlGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40418827
_cell_length_b 4.40418827
_cell_length_c 4.83249800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8110151234896607e-16,
2.5427593347475734,
4.832498000000001
],
[
0,
0,
2.416249
],
[
2.2020940011957415,
1.2713796673737865,
2.4162490000000005
]
] | [
[
4.404188002391482,
0,
1.2476049220051747e-15
],
[
-2.2020940011957406,
3.81413900212136,
2.696787533848909e-16
],
[
0,
0,
4.832498
]
] | [
38,
13,
31
] | [
1,
1,
1
] | -0.369505 | 0 | 0.011317 | 187 | 187 | [
"Al",
"Ga",
"Sr"
] |
mp-1213082 | mp-1213082 | ErGaO3 | # generated using pymatgen
data_ErGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26975400
_cell_length_b 5.57494900
_cell_length_c 7.61208800
_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_ErGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26975400
_cell_length_b 5.57494900
_cell_length_c 7.61208800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.10127940212599984,
2.405623943194,
1.9030220000000002
],
[
5.168474597874,
3.1693250568060005,
5.709066000000001
],
[
2.736156402126,
0.381850556806,
5.709066
],
[
2.5335975978739995,
5.193098443194,
1.9030220000000004
],
[
0,
0,
0
],... | [
[
5.269754,
0,
3.2267936841969804e-16
],
[
-3.413671724129869e-16,
5.574949,
3.413671724129869e-16
],
[
0,
0,
7.612088
]
] | [
68,
68,
68,
68,
31,
31,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.147626 | 3.6631 | 0.050675 | 62 | 62 | [
"Er",
"Ga",
"O"
] |
mp-1029112 | mp-1029112 | Te3MoWS | # generated using pymatgen
data_Te3MoWS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44873155
_cell_length_b 3.44873155
_cell_length_c 39.35916400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999131
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Te3MoWS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44873155
_cell_length_b 3.44873155
_cell_length_c 39.35916400
_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,
11.616621099616
],
[
1.72436600149424,
0.9955630007887875,
37.514163828336
],
[
1.72436600149424,
0.9955630007887875,
22.727280146012
],
[
1.72436600149424,
0.9955630007887875,
33.809679312656
],
[
1.72436600149424,
0.9955630007887875,
... | [
[
3.448732002988479,
0,
9.769462655247328e-16
],
[
-1.7243660014942386,
2.9866890023663624,
2.111739026912995e-16
],
[
0,
0,
39.359164
]
] | [
52,
52,
52,
52,
52,
52,
42,
42,
74,
74,
16,
16
] | [
1,
1,
1
] | -0.593716 | 0.2299 | 0.069933 | 156 | 156 | [
"Mo",
"S",
"Te",
"W"
] |
mp-19800 | mp-19800 | Fe11Si5 | # generated using pymatgen
data_Fe11Si5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57014900
_cell_length_b 5.57014900
_cell_length_c 5.57014900
_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_Fe11Si5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57014900
_cell_length_b 5.57014900
_cell_length_c 5.57014900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4082896313719997,
4.161859368628,
4.161859368628
],
[
4.161859368628,
1.408289631372,
4.161859368628
],
[
4.161859368628,
4.161859368628,
4.161859368628
],
[
2.7850745,
0,
1.7053662859059576e-16
],
[
0,
0,
2.7850745
],
[
-1.7053... | [
[
5.570149,
0,
3.410732571811915e-16
],
[
-3.410732571811915e-16,
5.570149,
3.410732571811915e-16
],
[
0,
0,
5.570149
]
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.327894 | 0 | 0.019162 | 221 | 221 | [
"Fe",
"Si"
] |
mp-1106240 | mp-1106240 | Tm2Ge5Ru3 | # generated using pymatgen
data_Tm2Ge5Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44961922
_cell_length_b 8.44961922
_cell_length_c 8.44961922
_cell_angle_alpha 140.27103362
_cell_angle_beta 108.84316680
_cell_angle_gamma 84.71813998
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Tm2Ge5Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74230400
_cell_length_b 9.83225800
_cell_length_c 12.48747001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.9755940246762784,
4.5750784844014545,
2.981521119384867
],
[
5.491844818434485,
3.1499889452492167,
10.148361534755962
],
[
3.7193977035282235,
0.999963628363701,
6.604581394455274
],
[
3.7480411395825395,
6.725103801286968,
6.525301259685555
],
[
... | [
[
5.4006308425700515,
0,
1.9512154572752656
],
[
2.066808000540711,
7.725067429650671,
2.72904797672095
],
[
0,
0,
8.449619220144614
]
] | [
69,
69,
69,
69,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.615179 | 0 | 0 | 72 | 72 | [
"Ge",
"Ru",
"Tm"
] |
mp-1227345 | mp-1227345 | BaTl3Au | # generated using pymatgen
data_BaTl3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06247500
_cell_length_b 5.06247500
_cell_length_c 7.20815601
_cell_angle_alpha 69.44153997
_cell_angle_beta 69.44153997
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaTl3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06247500
_cell_length_b 5.06247500
_cell_length_c 12.51290399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.018725074896847646,
0.02157345074722286,
0.049927122181184495
],
[
3.3544718547450776,
1.134180646005519,
1.7359464769150235
],
[
0.6510661766778468,
3.4806512515333674,
1.7359461244936345
],
[
1.6050203854154141,
1.8491690112746986,
4.279504852577046
... | [
[
4.740068164128535,
0,
-1.7777533363884153
],
[
-0.6667431920059289,
4.692941211055697,
-1.7777540412311927
],
[
0,
0,
7.208156362421396
]
] | [
56,
81,
81,
81,
79
] | [
1,
1,
1
] | -0.331812 | 0 | 0.011992 | 107 | 107 | [
"Au",
"Ba",
"Tl"
] |
mp-638079 | mp-638079 | Gd2In | # generated using pymatgen
data_Gd2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46764881
_cell_length_b 5.46764881
_cell_length_c 6.80949900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000978
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Gd2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46764881
_cell_length_b 5.46764881
_cell_length_c 6.80949900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7338240008733607,
1.578374333918119,
1.702374750000001
],
[
0,
0,
0
],
[
0,
0,
3.4047495
],
[
1.1373799680182283e-15,
3.1567486678362386,
5.107124250000001
],
[
1.1373799680182283e-15,
3.1567486678362386,
1.7023747500000006
],
[
... | [
[
5.46764800174672,
0,
1.5488586216271644e-15
],
[
-2.7338240008733585,
4.735123001754358,
3.3479693070141676e-16
],
[
0,
0,
6.809499
]
] | [
64,
64,
64,
64,
49,
49
] | [
1,
1,
1
] | -0.355466 | 0 | 0.013249 | 194 | 194 | [
"Gd",
"In"
] |
mp-1228038 | mp-1228038 | Ba4Zr3TiO12 | # generated using pymatgen
data_Ba4Zr3TiO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21571500
_cell_length_b 4.21571500
_cell_length_c 16.78091300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ba4Zr3TiO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21571500
_cell_length_b 4.21571500
_cell_length_c 16.78091300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
14.830937347574
],
[
0,
0,
1.9499756524260001
],
[
0,
0,
6.2576192386130005
],
[
0,
0,
10.523293761387
],
[
2.1078575,
2.1078575,
4.134296754897001
],
[
2.1078575,
2.1078575,
8.3904565
],
[
2.1078575,
2.1... | [
[
4.215715,
0,
2.581380940433742e-16
],
[
-2.581380940433742e-16,
4.215715,
2.581380940433742e-16
],
[
0,
0,
16.780913
]
] | [
56,
56,
56,
56,
40,
40,
40,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.587299 | 1.7093 | 0.015136 | 123 | 123 | [
"Ba",
"O",
"Ti",
"Zr"
] |
mp-559528 | mp-559528 | BaTbMn2O6 | # generated using pymatgen
data_BaTbMn2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53596400
_cell_length_b 5.58221400
_cell_length_c 7.82362800
_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_BaTbMn2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53596400
_cell_length_b 5.58221400
_cell_length_c 7.82362800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.151973,
1.4482440179459997,
3.9118140000000006
],
[
1.3839909999999997,
4.1339699820539995,
3.9118140000000006
],
[
4.151973,
1.4452910267399997,
3.427335737164883e-16
],
[
1.3839909999999997,
4.13692297326,
3.380584812860377e-16
],
[
4.151973,... | [
[
5.535964,
0,
3.389800296397489e-16
],
[
-3.418120253627771e-16,
5.582214,
3.418120253627771e-16
],
[
0,
0,
7.823628
]
] | [
56,
56,
65,
65,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.685281 | 0 | 0.071536 | 51 | 51 | [
"Ba",
"Mn",
"O",
"Tb"
] |
mp-752688 | mp-752688 | MnCdO2 | # generated using pymatgen
data_MnCdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66143400
_cell_length_b 4.66143400
_cell_length_c 5.70924293
_cell_angle_alpha 65.90594532
_cell_angle_beta 65.90594532
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnCdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29613159
_cell_length_b 3.29613159
_cell_length_c 4.66164900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7021569031768975,
2.084675887989625,
3.8062789832768615
],
[
0,
0,
0
],
[
0.4255784772456245,
3.1270138319844376,
0.9516575170546115
],
[
2.9787353291081704,
1.0423379439948126,
0.951657518276861
],
[
2.1276568775197218,
4.590248689123937e-... | [
[
4.2553137550394435,
0,
-1.9029639467231392
],
[
-0.8509999486856485,
4.16935177597925,
-1.9029639491676382
],
[
0,
0,
5.70924293122225
]
] | [
25,
25,
48,
48,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.624684 | 0 | 0.047273 | 123 | 123 | [
"Cd",
"Mn",
"O"
] |
mp-27668 | mp-27668 | Mg2Ga5 | # generated using pymatgen
data_Mg2Ga5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10899402
_cell_length_b 7.10899402
_cell_length_c 7.10899402
_cell_angle_alpha 104.93127651
_cell_angle_beta 104.93127651
_cell_angle_gamma 118.99147255
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Mg2Ga5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.66212600
_cell_length_b 8.66212600
_cell_length_c 7.21708600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.7711290073853176,
3.8781330932727616,
-1.8317072094136875
],
[
0.8459790230330427,
1.6666171964736083,
3.1724526219567313
],
[
1.9685471634656875,
3.878127548528017,
0.2731306428455522
],
[
3.585655193884047,
1.6666116517288634,
5.277290474215971
],... | [
[
6.868962904199813,
0,
-1.831705377324439
],
[
-4.054436717701083,
5.544744745001625,
-1.831705377873278
],
[
0,
0,
7.10899402
]
] | [
12,
12,
12,
12,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.124301 | 0 | 0 | 139 | 139 | [
"Mg",
"Ga"
] |
mp-1228964 | mp-1228964 | AlAg(PSe3)2 | # generated using pymatgen
data_AlAg(PSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43089121
_cell_length_b 6.43089121
_cell_length_c 7.38618199
_cell_angle_alpha 81.97940216
_cell_angle_beta 81.97940216
_cell_angle_gamma 120.03574889
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_AlAg(PSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42741600
_cell_length_b 11.14063600
_cell_length_c 7.38618199
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.21300519
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
3.085899909039138,
1.8611880726267025,
8.283478410640862
],
[
6.171799818078275,
3.709653538937585,
9.180774831281726
],
[
5.859262961190701,
0.0013758685464129979,
2.8746765326982993
],
[
0.3125368568875753,
0.0013758685464126215,
6.306098298583425
],... | [
[
6.171799818078275,
0,
1.7945928412817254
],
[
3.0858999090391386,
5.570318001672131,
0.8972964206408623
],
[
0,
0,
7.38618199
]
] | [
13,
47,
15,
15,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.588475 | 1.6424 | 0 | 5 | 5 | [
"Ag",
"Al",
"P",
"Se"
] |
mp-1105051 | mp-1105051 | Dy(MnSn)6 | # generated using pymatgen
data_Dy(MnSn)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45645196
_cell_length_b 5.45645196
_cell_length_c 9.01465300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999951
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Dy(MnSn)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45645196
_cell_length_b 5.45645196
_cell_length_c 9.01465300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
-4.440892098500626e-16,
4.725426000223343,
2.244432245328001
],
[
1.3641130001030943,
2.3627130001116714,
2.2444322453280003
],
[
-1.3641130001030946,
2.362713000111671,
2.244432245328
],
[
-4.440892098500626e-16,
4.7254260002233... | [
[
5.456452000412378,
0,
1.5456870525742728e-15
],
[
-2.7282260002061895,
4.725426000223343,
3.3411132137576507e-16
],
[
0,
0,
9.014653
]
] | [
66,
25,
25,
25,
25,
25,
25,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.139173 | 0 | 0.001566 | 191 | 191 | [
"Dy",
"Mn",
"Sn"
] |
mp-1547 | mp-1547 | NiS | # generated using pymatgen
data_NiS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61943143
_cell_length_b 5.61943143
_cell_length_c 5.61943124
_cell_angle_alpha 116.64275788
_cell_angle_beta 116.64275788
_cell_angle_gamma 116.64275145
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NiS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.56435208
_cell_length_b 9.56435208
_cell_length_c 3.12595366
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni... | [
[
1.4485899577997812,
1.261839327463387,
4.604705868958045
],
[
-0.08728262813951211,
3.520336754303997,
2.0848058003532057
],
[
0.3179770324902671,
4.782176081767384,
-1.386957109491469
],
[
1.6857959140944345,
3.1704727521618943,
3.4385488163230358
],
... | [
[
3.0717444728164622,
0,
-0.5796310668182912
],
[
-1.535872976510506,
4.782176081767384,
-2.519899942352584
],
[
0,
0,
5.61943143
]
] | [
28,
28,
28,
16,
16,
16
] | [
1,
1,
1
] | -0.610965 | 0 | 0.014355 | 160 | 160 | [
"Ni",
"S"
] |
mp-756918 | mp-756918 | Li2Mn3SnO8 | # generated using pymatgen
data_Li2Mn3SnO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17442625
_cell_length_b 6.17442625
_cell_length_c 6.17442694
_cell_angle_alpha 58.03310227
_cell_angle_beta 58.03310227
_cell_angle_gamma 58.03309997
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li2Mn3SnO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98996227
_cell_length_b 5.98996227
_cell_length_c 15.34512736
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
6.192779162353711,
4.315909465466583,
7.358818410537434
],
[
0.8585485024881505,
0.5983448644473284,
4.626619044475716
],
[
3.52566383242093,
2.4571271649569555,
2.9055052575065745
],
[
4.432277715412994,
4.914254329913912,
4.358257886259862
],
[
... | [
[
5.238099898857735,
0,
2.905505257506575
],
[
1.813227765984126,
4.914254329913912,
2.905505257506575
],
[
0,
0,
6.17442694
]
] | [
3,
3,
25,
25,
25,
50,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.05623 | 0 | 0.049429 | 166 | 166 | [
"Li",
"Mn",
"O",
"Sn"
] |
mp-1080773 | mp-1080773 | Pr(AsRh)2 | # generated using pymatgen
data_Pr(AsRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29796700
_cell_length_b 4.29796700
_cell_length_c 10.13293900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Pr(AsRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29796700
_cell_length_b 4.29796700
_cell_length_c 10.13293900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.315872882347738e-16,
2.1489835,
2.586706269103
],
[
2.1489835,
0,
7.5462327308970005
],
[
0,
0,
5.0664695
],
[
2.1489835,
2.1489835,
5.0664695
],
[
-1.315872882347738e-16,
2.1489835,
8.747897966907
],
[
2.1489835,
0,
1.... | [
[
4.297967,
0,
2.631745764695476e-16
],
[
-2.631745764695476e-16,
4.297967,
2.631745764695476e-16
],
[
0,
0,
10.132939
]
] | [
59,
59,
33,
33,
33,
33,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.9279 | 0 | 0 | 129 | 129 | [
"As",
"Pr",
"Rh"
] |
mp-637378 | mp-637378 | Gd3InN | # generated using pymatgen
data_Gd3InN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89888200
_cell_length_b 4.89888200
_cell_length_c 4.89888200
_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_Gd3InN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89888200
_cell_length_b 4.89888200
_cell_length_c 4.89888200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.499850040175146e-16,
2.449441,
1.499850040175146e-16
],
[
2.449441,
0,
1.499850040175146e-16
],
[
0,
0,
2.449441
],
[
2.449441,
2.449441,
2.4494410000000006
],
[
0,
0,
0
]
] | [
[
4.898882,
0,
2.999700080350292e-16
],
[
-2.999700080350292e-16,
4.898882,
2.999700080350292e-16
],
[
0,
0,
4.898882
]
] | [
64,
64,
64,
49,
7
] | [
1,
1,
1
] | -1.024458 | 0 | 0 | 221 | 221 | [
"Gd",
"In",
"N"
] |
mp-754595 | mp-754595 | Li2Ti3FeO8 | # generated using pymatgen
data_Li2Ti3FeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88859960
_cell_length_b 5.88859960
_cell_length_c 5.88859979
_cell_angle_alpha 61.08683270
_cell_angle_beta 61.08683270
_cell_angle_gamma 61.08683158
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li2Ti3FeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98506810
_cell_length_b 5.98506810
_cell_length_c 14.30445149
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.8230983604430527,
0.5868852232445522,
1.3949255617540322
],
[
6.011450268185991,
4.286281570004354,
10.187756464236012
],
[
4.257245671972326,
4.873166793248906,
7.214861571992532
],
[
0.839971357657805,
2.436583396624453,
4.367820453997511
],
[
... | [
[
5.154605913313433,
0,
2.847041117995022
],
[
1.67994271531561,
4.873166793248906,
2.847041117995022
],
[
0,
0,
5.88859979
]
] | [
3,
3,
22,
22,
22,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.934415 | 0 | 0.071313 | 166 | 166 | [
"Fe",
"Li",
"O",
"Ti"
] |
mp-19024 | mp-19024 | HoVO3 | # generated using pymatgen
data_HoVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31062600
_cell_length_b 5.73114200
_cell_length_c 7.62643300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_HoVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31062600
_cell_length_b 5.73114200
_cell_length_c 7.62643300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
5.200982815604,
2.4589178193900003,
5.71982475
],
[
2.545669815604,
0.40665318061000005,
1.9066082500000001
],
[
2.764956184396,
5.32448881939,
5.71982475
],
[
0.10964318439599981,
3.27222418061,
1.9066082500000001
],
[
0,
0,
3.8132165
... | [
[
5.310626,
0,
3.251820566184356e-16
],
[
-3.5093123528794803e-16,
5.731142,
3.5093123528794803e-16
],
[
0,
0,
7.626433
]
] | [
67,
67,
67,
67,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.304395 | 1.5714 | 0 | 62 | 62 | [
"Ho",
"O",
"V"
] |
mp-1026002 | mp-1026002 | Te2Mo3(SeS)2 | # generated using pymatgen
data_Te2Mo3(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35049853
_cell_length_b 3.35049853
_cell_length_c 30.94868400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001055
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Te2Mo3(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35049853
_cell_length_b 3.35049853
_cell_length_c 30.94868400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
1.675248997859394,
0.9672056655187007,
14.94341732598
],
[
1.675248997859394,
0.9672056655187007,
11.156350659636
],
[
0,
0,
27.369283003296
],
[
0,
0,
13.049234070443998
],
[
1.675248997859394,
0.9672056655187007,
20.211316624355998
],... | [
[
3.3504979957187886,
0,
9.491188360618195e-16
],
[
-1.6752489978593943,
2.9016169965561023,
2.051588650156206e-16
],
[
0,
0,
30.948684
]
] | [
52,
52,
42,
42,
42,
34,
34,
16,
16
] | [
1,
1,
1
] | -0.861947 | 0 | 0.053383 | 156 | 156 | [
"Mo",
"S",
"Se",
"Te"
] |
mp-862786 | mp-862786 | Ac2CuGe | # generated using pymatgen
data_Ac2CuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44640796
_cell_length_b 5.44640796
_cell_length_c 5.44640796
_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_Ac2CuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70238400
_cell_length_b 7.70238400
_cell_length_c 7.70238400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.57224255091126,
1.111743369419388,
2.72320398
],
[
4.7167276527337805,
3.3352301082581635,
8.16961194
],
[
3.1444851018225206,
2.2234867388387762,
5.446407959999999
],
[
0,
0,
0
]
] | [
[
4.716727652733781,
0,
2.7232039799999996
],
[
1.5722425509112592,
4.446973477677552,
2.723203979999999
],
[
0,
0,
5.446407959999999
]
] | [
89,
89,
29,
32
] | [
1,
1,
1
] | -0.353294 | 0 | 0 | 225 | 225 | [
"Ac",
"Cu",
"Ge"
] |
mp-2215 | mp-2215 | ThHg2 | # generated using pymatgen
data_ThHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93032997
_cell_length_b 4.93032997
_cell_length_c 7.52155800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999966
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ThHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93032997
_cell_length_b 4.93032997
_cell_length_c 7.52155800
_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,
5.6411685
],
[
0,
0,
1.8803895
],
[
2.465164997668725,
1.4232636652484925,
7.209022221984
],
[
4.389325936299223e-16,
2.8465273304969845,
3.4482432219839994
],
[
4.389325936299223e-16,
2.8465273304969845,
0.3125357780160009
],
[... | [
[
4.93032999533745,
0,
1.3966488183412454e-15
],
[
-2.465164997668725,
4.269790995745478,
3.018956408250383e-16
],
[
0,
0,
7.521558
]
] | [
90,
90,
80,
80,
80,
80
] | [
1,
1,
1
] | -0.263464 | 0 | 0 | 194 | 194 | [
"Th",
"Hg"
] |
mp-1185975 | mp-1185975 | MgTiCo2 | # generated using pymatgen
data_MgTiCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21875321
_cell_length_b 4.21875321
_cell_length_c 4.21875321
_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_MgTiCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96621801
_cell_length_b 5.96621801
_cell_length_c 5.96621801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4356983014380975,
1.722298785871434,
4.21875321
],
[
0,
0,
0
],
[
1.217849150719049,
0.8611493929357172,
2.1093766050000013
],
[
3.6535474521571465,
2.583448178807152,
6.3281298150000005
]
] | [
[
3.6535474521571465,
0,
2.1093766050000005
],
[
1.217849150719049,
3.444597571742869,
2.1093766050000005
],
[
0,
0,
4.21875321
]
] | [
12,
22,
27,
27
] | [
1,
1,
1
] | -0.217205 | 0 | 0.017767 | 225 | 225 | [
"Co",
"Mg",
"Ti"
] |
mp-1183879 | mp-1183879 | Eu2HgBi | # generated using pymatgen
data_Eu2HgBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63624492
_cell_length_b 5.63624492
_cell_length_c 5.63624492
_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_Eu2HgBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97085401
_cell_length_b 7.97085401
_cell_length_c 7.97085401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.8811312826709905,
3.4514810298384493,
8.454367379999999
],
[
1.62704376089033,
1.150493676612816,
2.8181224599999997
],
[
0,
0,
0
],
[
3.25408752178066,
2.3009873532256324,
5.636244919999999
]
] | [
[
4.881131282670991,
0,
2.8181224599999997
],
[
1.6270437608903296,
4.601974706451266,
2.8181224599999997
],
[
0,
0,
5.63624492
]
] | [
63,
63,
80,
83
] | [
1,
1,
1
] | -0.697568 | 0 | 0.033904 | 225 | 225 | [
"Bi",
"Eu",
"Hg"
] |
mp-30216 | mp-30216 | K2ReI6 | # generated using pymatgen
data_K2ReI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23472900
_cell_length_b 8.05091300
_cell_length_c 14.02213794
_cell_angle_alpha 55.09304646
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2ReI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.05091300
_cell_length_b 8.23472900
_cell_length_c 14.02213794
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.90695354
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.16200808202417352,
4.627020112539,
8.614878458689398
],
[
4.187453642431986,
7.725073387460999,
2.874593087534939
],
[
7.888883038791456,
3.607708887461,
2.903231294851242
],
[
3.863437478383641,
0.509655612539,
8.6435166660057
],
[
1.787656938... | [
[
8.050891120815628,
0,
0.018769505615861156
],
[
-5.042317255847942e-16,
8.234729,
5.042317255847942e-16
],
[
0,
0,
11.49934024792478
]
] | [
19,
19,
19,
19,
75,
75,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.898229 | 0.2237 | 0.004049 | 14 | 14 | [
"I",
"K",
"Re"
] |
mp-1213159 | mp-1213159 | CsSc(SO4)2 | # generated using pymatgen
data_CsSc(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24677437
_cell_length_b 5.24677437
_cell_length_c 8.87164000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000467
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_CsSc(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24677437
_cell_length_b 5.24677437
_cell_length_c 8.87164000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
4.43582
],
[
0,
0,
0
],
[
2.623386999822901,
1.514613333085712,
7.075496637240001
],
[
1.3601425911615062e-15,
3.0292266661714247,
1.79614336276
],
[
3.934988681189357,
1.0208690764731,
7.592438228400001
],
[
1.5399937535710... | [
[
5.246773999645801,
0,
1.4862901091080676e-15
],
[
-2.6233869998229,
4.543839999257137,
3.2127227190344354e-16
],
[
0,
0,
8.87164
]
] | [
55,
21,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.59807 | 4.2123 | 0 | 150 | 150 | [
"Cs",
"O",
"S",
"Sc"
] |
mp-20965 | mp-20965 | GdCd2 | # generated using pymatgen
data_GdCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97544049
_cell_length_b 4.97544049
_cell_length_c 3.34150800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000651
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97544049
_cell_length_b 4.97544049
_cell_length_c 3.34150800
_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,
0
],
[
1.6707540000000005,
1.4362858589001908,
2.4877204081921462
],
[
1.6707540000000012,
2.8725717178003807,
3.2638429255749553e-7
]
] | [
[
3.341508,
0,
2.046083538262637e-16
],
[
1.6496757246290032e-15,
4.308857576700571,
-2.487719755423561
],
[
0,
0,
4.97544049
]
] | [
64,
48,
48
] | [
1,
1,
1
] | -0.321667 | 0 | 0 | 191 | 191 | [
"Gd",
"Cd"
] |
mp-4126 | mp-4126 | KUO3 | # generated using pymatgen
data_KUO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33146000
_cell_length_b 4.33146000
_cell_length_c 4.33146000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KU... | # generated using pymatgen
data_KUO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33146000
_cell_length_b 4.33146000
_cell_length_c 4.33146000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KU... | [
[
2.16573,
2.16573,
2.1657300000000004
],
[
0,
0,
0
],
[
-1.3261271561586985e-16,
2.16573,
1.3261271561586985e-16
],
[
0,
0,
2.16573
],
[
2.16573,
0,
1.3261271561586985e-16
]
] | [
[
4.33146,
0,
2.652254312317397e-16
],
[
-2.652254312317397e-16,
4.33146,
2.652254312317397e-16
],
[
0,
0,
4.33146
]
] | [
19,
92,
8,
8,
8
] | [
1,
1,
1
] | -3.339304 | 0.4966 | 0 | 221 | 221 | [
"K",
"U",
"O"
] |
mp-754374 | mp-754374 | Mn3O5F | # generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45303543
_cell_length_b 5.45303543
_cell_length_c 7.23802322
_cell_angle_alpha 71.40330939
_cell_angle_beta 71.40330939
_cell_angle_gamma 70.73049173
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.89367201
_cell_length_b 6.31228800
_cell_length_c 7.23802322
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.02072671
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.356533125517668,
3.359598322414254,
8.455716111925753
],
[
0,
0,
0
],
[
4.404395434252012,
3.396507976833941,
4.710300678964552
],
[
0,
0,
3.61901161
],
[
2.1253613401302163,
1.639000596828269,
2.2603029013352
],
[
2.07749903139... | [
[
5.168315171924992,
0,
1.7389978966304767
],
[
1.313579293722892,
4.998598919242524,
1.7389978966304767
],
[
0,
0,
7.23802322
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -1.943753 | 0 | 0.055826 | 12 | 12 | [
"F",
"Mn",
"O"
] |
mp-1080801 | mp-1080801 | NdLuS3 | # generated using pymatgen
data_NdLuS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58438998
_cell_length_b 6.58438998
_cell_length_c 9.47240900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 145.72379288
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdLuS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88052200
_cell_length_b 12.58405001
_cell_length_c 9.47240900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3427281790468509e-15,
3.1834122987713145,
7.104306750000001
],
[
1.940261001539114,
3.108612705520297,
2.368102250000001
],
[
0,
0,
4.7362045
],
[
0,
0,
0
],
[
1.976738459533628e-15,
4.5053919202729995,
4.135142259314001
],
[
1.... | [
[
3.8805220030782253,
0,
1.0992624175809269e-15
],
[
-1.94026100153911,
6.292025004291611,
4.0317760566724524e-16
],
[
0,
0,
9.472409
]
] | [
60,
60,
71,
71,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.374707 | 0.8156 | 0 | 63 | 63 | [
"Lu",
"Nd",
"S"
] |
mp-1218850 | mp-1218850 | Sr2CdAu3 | # generated using pymatgen
data_Sr2CdAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14724204
_cell_length_b 6.14724204
_cell_length_c 7.69470438
_cell_angle_alpha 52.45194867
_cell_angle_beta 52.45194867
_cell_angle_gamma 46.80093010
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sr2CdAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.28328000
_cell_length_b 4.88282000
_cell_length_c 7.69470438
_cell_angle_alpha 90.00000000
_cell_angle_beta 131.60896293
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.6439923002700843,
1.6048902492429529,
6.287669224610318
],
[
3.8879635589646537,
3.9603014806091386,
3.343691085535667
],
[
5.245239195431949,
4.107596841022846,
6.404033385784572
],
[
1.3148663540115524,
1.6563368896193338,
3.160707963499494
],
[
... | [
[
4.497770993231186,
0,
1.9005228909506695
],
[
2.0466888117518947,
5.617672021880499,
1.4287794304139585
],
[
0,
0,
6.2724661934098735
]
] | [
38,
38,
48,
79,
79,
79
] | [
1,
1,
1
] | -0.658252 | 0 | 0.012485 | 8 | 8 | [
"Au",
"Cd",
"Sr"
] |
mp-1184330 | mp-1184330 | EuCdAg2 | # generated using pymatgen
data_EuCdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14859438
_cell_length_b 5.14859438
_cell_length_c 5.14859438
_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_EuCdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28121200
_cell_length_b 7.28121200
_cell_length_c 7.28121200
_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
],
[
2.972542351241194,
2.1019048539268517,
5.148594379999999
],
[
1.4862711756205966,
1.0509524269634258,
2.574297189999999
],
[
4.458813526861791,
3.152857280890278,
7.722891569999998
]
] | [
[
4.458813526861791,
0,
2.574297189999999
],
[
1.4862711756205962,
4.203809707853705,
2.574297189999999
],
[
0,
0,
5.148594379999999
]
] | [
63,
48,
47,
47
] | [
1,
1,
1
] | -0.223317 | 0 | 0.028816 | 225 | 225 | [
"Ag",
"Cd",
"Eu"
] |
mp-1205659 | mp-1205659 | Tm2CoSi2 | # generated using pymatgen
data_Tm2CoSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51568631
_cell_length_b 5.51568631
_cell_length_c 9.85694327
_cell_angle_alpha 63.36570742
_cell_angle_beta 63.36570742
_cell_angle_gamma 43.67459958
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tm2CoSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.23980399
_cell_length_b 4.10336400
_cell_length_c 9.85694327
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.87816444
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.296462836106269,
3.4522596131056824,
4.335986585781887
],
[
0.6427741682977042,
1.6632070093631637,
6.172566164218977
],
[
3.7653995568672283,
1.353429697106316,
1.9036031403888702
],
[
2.1738374475367443,
3.7620369253625285,
8.604949609611994
],
[... | [
[
3.992313841757408,
0,
0.9481699637943536
],
[
1.9469231626465648,
5.115466622468847,
0.681386016497905
],
[
0,
0,
8.878996769708605
]
] | [
69,
69,
69,
69,
27,
27,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.760098 | 0 | 0 | 12 | 12 | [
"Co",
"Si",
"Tm"
] |
mp-1173104 | mp-1173104 | TbPaO4 | # generated using pymatgen
data_TbPaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60747286
_cell_length_b 6.60747286
_cell_length_c 6.60747286
_cell_angle_alpha 131.71172475
_cell_angle_beta 131.71172475
_cell_angle_gamma 70.68470913
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbPaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40535600
_cell_length_b 5.40535600
_cell_length_c 10.77956601
_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
],
[
3.451603899178475,
1.2079754862651433,
1.0927645389673812
],
[
1.9707158495328745,
2.4159509725302866,
-2.2109718910260128
],
[
0.48982779988727365,
3.62392645879543,
1.0927645389805938
],
[
0.993979275721695,
4.17198010501198,
... | [
[
4.932491948824076,
0,
-2.2109718910392258
],
[
-0.9910602497583271,
4.831901945060573,
-2.2109718910127993
],
[
0,
0,
6.607472860000001
]
] | [
65,
65,
91,
91,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -4.185484 | 2.8111 | 0 | 141 | 141 | [
"O",
"Pa",
"Tb"
] |
mp-1224932 | mp-1224932 | Ga2Fe6C | # generated using pymatgen
data_Ga2Fe6C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77689200
_cell_length_b 3.77689200
_cell_length_c 7.12349400
_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_Ga2Fe6C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77689200
_cell_length_b 3.77689200
_cell_length_c 7.12349400
_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,
5.3232730902959995
],
[
0,
0,
1.800220909704
],
[
1.8884459999999998,
1.888446,
5.202408767598
],
[
1.8884459999999998,
1.888446,
1.9210852324020002
],
[
1.888446,
0,
1.1563396746313112e-16
],
[
1.888446,
0,
3.561747... | [
[
3.776892,
0,
2.3126793492626225e-16
],
[
-2.3126793492626225e-16,
3.776892,
2.3126793492626225e-16
],
[
0,
0,
7.123494
]
] | [
31,
31,
26,
26,
26,
26,
26,
26,
6
] | [
1,
1,
1
] | -0.089228 | 0 | 0.031063 | 123 | 123 | [
"C",
"Fe",
"Ga"
] |
mp-29472 | mp-29472 | Fe4As2O11 | # generated using pymatgen
data_Fe4As2O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14403100
_cell_length_b 6.57526040
_cell_length_c 6.73326933
_cell_angle_alpha 108.94071949
_cell_angle_beta 106.12899683
_cell_angle_gamma 98.14768761
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Fe4As2O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14403100
_cell_length_b 6.57526040
_cell_length_c 6.73326933
_cell_angle_alpha 108.94071949
_cell_angle_beta 106.12899683
_cell_angle_gamma 98.14768761
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-0.6805315850152569,
4.530270405544639,
-1.5447866892099489
],
[
4.034830488845588,
1.4830143184974263,
4.714777930979387
],
[
2.254963317564781,
3.776625431080447,
-0.5936182527076936
],
[
1.0993355862655496,
2.236659292961618,
3.763609494477131
],
... | [
[
4.9415551749584665,
0,
-1.4290162286699932
],
[
-1.5872562711281353,
6.013284724042065,
-2.134261859560569
],
[
0,
0,
6.73326933
]
] | [
26,
26,
26,
26,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.659989 | 0.7623 | 0.027555 | 2 | 2 | [
"As",
"Fe",
"O"
] |
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