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-1102227 | mp-1102227 | CO2 | # generated using pymatgen
data_CO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06931100
_cell_length_b 5.06931100
_cell_length_c 7.23202500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CO2... | # generated using pymatgen
data_CO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06931100
_cell_length_b 5.06931100
_cell_length_c 7.23202500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CO2... | [
[
5.012494162312,
0.05681683768799999,
5.42401875
],
[
0.05681683768799969,
5.012494162312,
1.8080062500000003
],
[
2.591472337688,
2.591472337688,
3.6160125000000005
],
[
2.477838662312,
2.477838662312,
3.03447718660395e-16
],
[
3.4217139546459996... | [
[
5.069311,
0,
3.104057745016234e-16
],
[
-3.104057745016234e-16,
5.069311,
3.104057745016234e-16
],
[
0,
0,
7.232025
]
] | [
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.753312 | 6.4314 | 0.016812 | 92 | 92 | [
"C",
"O"
] |
mp-579556 | mp-579556 | CsHoZnTe3 | # generated using pymatgen
data_CsHoZnTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.00359149
_cell_length_b 9.00359149
_cell_length_c 11.70792000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.55635226
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_CsHoZnTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42394400
_cell_length_b 17.45529600
_cell_length_c 11.70792000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.2119719993578815,
4.31398912938064,
2.92698
],
[
2.9569169768247627e-16,
4.413658869528179,
8.780940000000001
],
[
0,
0,
0
],
[
0,
0,
5.85396
],
[
2.2119719993578815,
0.6453048377433201,
8.780940000000001
],
[
1.3819157989639307... | [
[
4.423943998715763,
0,
1.253201340287025e-15
],
[
-2.2119719993578815,
8.72764799890882,
5.513109749529424e-16
],
[
0,
0,
11.70792
]
] | [
55,
55,
67,
67,
30,
30,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.300748 | 1.3765 | 0 | 63 | 63 | [
"Cs",
"Ho",
"Te",
"Zn"
] |
mp-676077 | mp-676077 | Ce3Nd2O9 | # generated using pymatgen
data_Ce3Nd2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.21633461
_cell_length_b 14.21633461
_cell_length_c 14.21633461
_cell_angle_alpha 164.23017157
_cell_angle_beta 164.23017157
_cell_angle_gamma 22.37345519
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ce3Nd2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90050000
_cell_length_b 3.90050000
_cell_length_c 27.89245200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.508837641729701,
0.5882018130079623,
3.8989177399173975
],
[
0.910326584947576,
2.897184323506241,
6.573082113547964
],
[
3.249544324631135,
1.3432544026628654,
9.247246487660995
],
[
1.6405893574312493,
3.641590726500366,
11.845999814495858
],
[
... | [
[
3.86362318229684,
0,
-0.535085191090187
],
[
-0.07410561416884517,
3.8629124313416554,
-0.5350851915726527
],
[
0,
0,
14.21633461
]
] | [
58,
58,
58,
60,
60,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.822192 | 2.1083 | 0.053802 | 119 | 119 | [
"Ce",
"Nd",
"O"
] |
mp-1225070 | mp-1225070 | Er2CuSi3 | # generated using pymatgen
data_Er2CuSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48500079
_cell_length_b 7.48500079
_cell_length_c 7.48500079
_cell_angle_alpha 149.52275204
_cell_angle_beta 148.51235902
_cell_angle_gamma 44.39092532
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Er2CuSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93471000
_cell_length_b 4.06191000
_cell_length_c 13.86073200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.7628946150510307,
0.9641067108814347,
2.6571140821069377
],
[
0.008027090608529887,
0.00894976047944585,
0.029466080474723197
],
[
1.024399309104645,
3.2585157982547357,
3.760395139679216
],
[
1.440659989294162,
1.6062559232609872,
5.288417093005782
... | [
[
3.796363746077001,
0,
-1.0341978063573567
],
[
-0.30024414305870367,
3.897979302894594,
-1.1021450302961047
],
[
0,
0,
7.485000789999999
]
] | [
68,
68,
29,
14,
14,
14
] | [
1,
1,
1
] | -0.652966 | 0 | 0 | 44 | 44 | [
"Cu",
"Er",
"Si"
] |
mp-1227290 | mp-1227290 | BiSb | # generated using pymatgen
data_BiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72361803
_cell_length_b 4.72361803
_cell_length_c 4.72361771
_cell_angle_alpha 56.88235607
_cell_angle_beta 56.88235607
_cell_angle_gamma 56.88236252
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi... | # generated using pymatgen
data_BiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49930569
_cell_length_b 4.49930569
_cell_length_c 11.83561762
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.1103188957515435,
2.841319299872067,
6.582017938833972
],
[
1.2437781631774383,
0.8597802237311133,
2.427244184218137
]
] | [
[
3.956268679272144,
0,
2.1428222065260556
],
[
1.3978283796568371,
3.7010995236031805,
2.142822206526055
],
[
0,
0,
4.72361771
]
] | [
83,
51
] | [
1,
1,
1
] | -0.100862 | 0.1056 | 0 | 160 | 160 | [
"Bi",
"Sb"
] |
mp-1276209 | mp-1276209 | Na(CoO2)3 | # generated using pymatgen
data_Na(CoO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93931706
_cell_length_b 7.17011301
_cell_length_c 7.17070279
_cell_angle_alpha 73.02305625
_cell_angle_beta 96.34285248
_cell_angle_gamma 96.26392545
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Na(CoO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.52624662
_cell_length_b 8.53256333
_cell_length_c 4.93931706
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.85133798
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.7252964882365598,
6.272916342624329,
6.249334918883814
],
[
3.9222104944979184,
2.837773257197432,
1.870255558238135
],
[
0.3707528029791169,
4.567402106618245,
3.778185013914125
],
[
2.5413186733820856,
1.1039817661752687,
6.622328563247199
],
[
... | [
[
4.909081550824839,
0,
0.545684292020797
],
[
0.5544201738817178,
6.835207883993141,
2.0935787612512247
],
[
0,
0,
7.17070279
]
] | [
11,
11,
27,
27,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.344091 | 0.8506 | 0.029205 | 12 | 12 | [
"Co",
"Na",
"O"
] |
mp-5076 | mp-5076 | SrZrO3 | # generated using pymatgen
data_SrZrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90598216
_cell_length_b 5.90598216
_cell_length_c 5.90598216
_cell_angle_alpha 120.76928913
_cell_angle_beta 120.76928913
_cell_angle_gamma 88.67263785
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrZrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83717600
_cell_length_b 5.83717600
_cell_length_c 8.44850600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.03888390146669507,
3.6018110764303657,
0.06840535233060141
],
[
3.3960426619334223,
1.2006036921434553,
0.0684053521868373
],
[
1.7174632817000588,
2.4012073842869106,
-2.88458572774128
],
[
0,
0,
0
],
[
2.175719454014012,
3.888251105301952... | [
[
5.074622042166786,
0,
-2.884585727885044
],
[
-1.6396954787666687,
4.802414768573821,
-2.884585727597516
],
[
0,
0,
5.905982159999999
]
] | [
38,
38,
40,
40,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.649653 | 3.5595 | 0.012593 | 140 | 140 | [
"Sr",
"Zr",
"O"
] |
mp-1519527 | mp-1519527 | SrCaZr2O6 | # generated using pymatgen
data_SrCaZr2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20421589
_cell_length_b 5.77197264
_cell_length_c 5.77197264
_cell_angle_alpha 89.55576438
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SrCaZr2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.13109610
_cell_length_b 8.19438520
_cell_length_c 4.20421589
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.102107945,
0,
1.2871698831532354e-16
],
[
2.102107945,
2.885899575172239,
2.908362227754442
],
[
0,
0,
2.88598632
],
[
-1.7671038386976944e-16,
2.885899575172239,
0.022375907754441513
],
[
2.102107945,
0,
2.88598632
],
[
2.10210... | [
[
4.20421589,
0,
2.574339766306471e-16
],
[
-3.534207677395389e-16,
5.771799150344478,
0.044751815508883026
],
[
0,
0,
5.77197264
]
] | [
38,
20,
40,
40,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.610479 | 3.1592 | 0.055732 | 65 | 65 | [
"Ca",
"O",
"Sr",
"Zr"
] |
mp-756142 | mp-756142 | La2Th5O13 | # generated using pymatgen
data_La2Th5O13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 23.09422078
_cell_length_b 23.09422078
_cell_length_c 23.09422039
_cell_angle_alpha 9.88192825
_cell_angle_beta 9.88192825
_cell_angle_gamma 9.88192900
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La2Th5O13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97817583
_cell_length_b 3.97817583
_cell_length_c 68.93917318
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.007549244077634181,
0.004380275016261193,
23.006895915847092
],
[
1.6806764077501903,
0.9751737794646655,
3.6533092181389892
],
[
3.3876713899045763,
1.9656183056081749,
7.002183231022194
],
[
5.0852668812003206,
2.9506089936520965,
10.459784102925335
... | [
[
3.9633926856570674,
0,
0.3426368878640665
],
[
1.9668854585960198,
3.4409073183512904,
0.3426368878640665
],
[
0,
0,
23.09422039
]
] | [
57,
57,
90,
90,
90,
90,
90,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -4.213085 | 2.4279 | 0.031293 | 160 | 160 | [
"La",
"O",
"Th"
] |
mp-1220091 | mp-1220091 | NdSmFe17 | # generated using pymatgen
data_NdSmFe17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45551635
_cell_length_b 6.45551635
_cell_length_c 6.45551613
_cell_angle_alpha 83.02977430
_cell_angle_beta 83.02977430
_cell_angle_gamma 83.02978236
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdSmFe17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.55762159
_cell_length_b 8.55762159
_cell_length_c 12.46453204
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.674739138755156,
4.19346533123236,
5.281066334943803
],
[
2.423532725734185,
2.1740251515252877,
2.7378719345861993
],
[
0.494747722459325,
4.519446159635275,
2.4290945394891135
],
[
1.8594148217144584,
0.0027455442722068854,
4.807622798711393
],
[... | [
[
6.407805876417367,
0,
0.7833997672123617
],
[
0.6934556191616127,
6.370172325306602,
0.7833997672123617
],
[
0,
0,
6.45551613
]
] | [
60,
62,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | 0.033188 | 0 | 0.033188 | 160 | 160 | [
"Fe",
"Nd",
"Sm"
] |
mp-1206619 | mp-1206619 | Dy7(TePt)2 | # generated using pymatgen
data_Dy7(TePt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.43835894
_cell_length_b 9.43835894
_cell_length_c 9.43835894
_cell_angle_alpha 155.78099232
_cell_angle_beta 118.41326276
_cell_angle_gamma 67.18158274
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Dy7(TePt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95997200
_cell_length_b 9.66381200
_cell_length_c 15.72449800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.8051750084502524,
2.362598784553471,
5.685590270472549
],
[
3.9503488959974695,
4.491488353478401,
9.903256017496103
],
[
1.5496538267750026,
2.5277002747598805,
2.2157150817191718
],
[
3.644965742062824,
7.732238030363462,
11.326579791836338
],
[
... | [
[
3.871856497089833,
0,
0.8307258890867207
],
[
1.0614730008136959,
8.23325638091104,
4.491033724545961
],
[
0,
0,
9.438358940409318
]
] | [
66,
66,
66,
66,
66,
66,
66,
52,
52,
78,
78
] | [
1,
1,
1
] | -1.014988 | 0 | 0.044104 | 44 | 44 | [
"Dy",
"Pt",
"Te"
] |
mp-768225 | mp-768225 | Cu2NiO4 | # generated using pymatgen
data_Cu2NiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20436158
_cell_length_b 6.20436158
_cell_length_c 6.20436158
_cell_angle_alpha 129.19279598
_cell_angle_beta 129.19279598
_cell_angle_gamma 74.70055410
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cu2NiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32324200
_cell_length_b 5.32324200
_cell_length_c 9.86420801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.5296363716999593,
2.92789394148054,
-1.874351336342489
],
[
1.6676330382408266,
0.5855787882961079,
3.511457274574452
],
[
1.1253719619478724,
2.927893941480541,
2.369643364050134
],
[
1.1253719619478721,
2.927893941480541,
-0.7325374259498652
],
[... | [
[
4.808528819504174,
0,
-2.283627820785246
],
[
-1.0845221525859088,
4.684630306368866,
-2.2836278210486367
],
[
0,
0,
6.20436158
]
] | [
29,
29,
29,
29,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.909468 | 0.0948 | 0.033648 | 88 | 88 | [
"Cu",
"Ni",
"O"
] |
mp-33090 | mp-33090 | V2N | # generated using pymatgen
data_V2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90589774
_cell_length_b 4.90589774
_cell_length_c 4.54333700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999654
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2... | # generated using pymatgen
data_V2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90589774
_cell_length_b 4.90589774
_cell_length_c 4.54333700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2... | [
[
1.1191102265029997,
1.42887874484676,
0.8249634129263619
],
[
3.4242267734970007,
1.42887874484676,
4.080934154498262
],
[
3.424226773497002,
4.248632219338297,
-0.8030221281399627
],
[
1.1191102265030008,
4.248632219338297,
0.8030216150038371
],
[
... | [
[
4.543337,
0,
2.781991557248869e-16
],
[
1.626618032821114e-15,
4.248632219338297,
-2.452949126568063
],
[
0,
0,
4.90589774
]
] | [
23,
23,
23,
23,
23,
23,
7,
7,
7
] | [
1,
1,
1
] | -1.090429 | 0 | 0 | 162 | 162 | [
"N",
"V"
] |
mp-6954 | mp-6954 | SrAgAs | # generated using pymatgen
data_SrAgAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57717180
_cell_length_b 4.57717180
_cell_length_c 8.47164600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999713
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrAgAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57717180
_cell_length_b 4.57717180
_cell_length_c 8.47164600
_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,
4.235823
],
[
0,
0,
0
],
[
2.2885859992789355,
1.3213156663223415,
2.117911500000001
],
[
-9.537452304060597e-17,
2.6426313326446835,
6.353734500000001
],
[
-9.537452304060597e-17,
2.6426313326446835,
2.1179115000000004
],
[
... | [
[
4.577171998557871,
0,
1.296607299952738e-15
],
[
-2.2885859992789355,
3.9639469989670246,
2.8027093970087646e-16
],
[
0,
0,
8.471646
]
] | [
38,
38,
47,
47,
33,
33
] | [
1,
1,
1
] | -0.789427 | 0 | 0 | 194 | 194 | [
"Sr",
"Ag",
"As"
] |
mp-777595 | mp-777595 | LiFeF4 | # generated using pymatgen
data_LiFeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57327093
_cell_length_b 6.57327093
_cell_length_c 6.84163063
_cell_angle_alpha 74.84721426
_cell_angle_beta 74.84721426
_cell_angle_gamma 34.68340527
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiFeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.54895401
_cell_length_b 3.91858600
_cell_length_c 6.84163063
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.89299230
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.817213391422339e-16,
1.0761079907038205,
4.505508412250677
],
[
1.9592930010065688,
4.958525933903457,
0.6179094685914333
],
[
-2.1932078458672976e-16,
2.3477863976363107,
1.2279232796911737
],
[
1.959293001006569,
3.686847526970966,
3.895494601150935
... | [
[
3.9185860020131402,
0,
2.399441902274508e-16
],
[
-1.9592930010065717,
6.0346339246072755,
-1.7182127491578907
],
[
0,
0,
6.84163063
]
] | [
3,
3,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.766866 | 3.395 | 0.064357 | 12 | 12 | [
"Li",
"Fe",
"F"
] |
mp-12621 | mp-12621 | NdTeF | # generated using pymatgen
data_NdTeF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21249900
_cell_length_b 4.21249900
_cell_length_c 7.66087800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NdTeF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21249900
_cell_length_b 4.21249900
_cell_length_c 7.66087800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
-1.2897058541903566e-16,
2.1062495,
6.139274411640001
],
[
2.1062495,
0,
1.52160358836
],
[
2.1062495,
0,
4.904532399990001
],
[
-1.2897058541903566e-16,
2.1062495,
2.75634560001
],
[
0,
0,
0
],
[
2.1062495,
2.1062495,
2.5... | [
[
4.212499,
0,
2.579411708380713e-16
],
[
-2.579411708380713e-16,
4.212499,
2.579411708380713e-16
],
[
0,
0,
7.660878
]
] | [
60,
60,
52,
52,
9,
9
] | [
1,
1,
1
] | -2.876102 | 0.4181 | 0.071298 | 129 | 129 | [
"F",
"Nd",
"Te"
] |
mp-2207 | mp-2207 | NbSe2 | # generated using pymatgen
data_NbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48940356
_cell_length_b 3.48940356
_cell_length_c 13.75699900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999166
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48940356
_cell_length_b 3.48940356
_cell_length_c 13.75699900
_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,
3.43924975
],
[
0,
0,
10.31774925
],
[
1.7447019999354545,
1.007304000012018,
12.001715983592
],
[
9.527453640813884e-16,
2.014608000024036,
5.123216483592
],
[
1.7447019999354545,
1.007304000012018,
8.633782516408
],
[
9.52... | [
[
3.489403999870908,
0,
9.884677045438537e-16
],
[
-1.7447019999354536,
3.0219120000360538,
2.1366434503436896e-16
],
[
0,
0,
13.756999
]
] | [
41,
41,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.154868 | 0 | 0.001136 | 194 | 194 | [
"Nb",
"Se"
] |
mp-756479 | mp-756479 | Lu6WO12 | # generated using pymatgen
data_Lu6WO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33958883
_cell_length_b 6.33958883
_cell_length_c 6.33958950
_cell_angle_alpha 98.74951905
_cell_angle_beta 98.74951905
_cell_angle_gamma 98.74951990
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Lu6WO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.62330022
_cell_length_b 9.62330022
_cell_length_c 9.15913636
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.596838196583381,
4.1938735053113625,
0.9826459549181167
],
[
3.668330813173397,
0.8894933464977407,
1.2976544649657826
],
[
3.8261396181343543,
2.395759447611671,
4.393869211693898
],
[
1.315553472500622,
3.7683928901943045,
0.01702604099364137
],
... | [
[
6.265813686869147,
0,
-0.9643471236562299
],
[
-1.1241205962341703,
6.164152337805975,
-0.9643471236562299
],
[
0,
0,
6.3395895
]
] | [
71,
71,
71,
71,
71,
71,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.776255 | 3.4427 | 0 | 148 | 148 | [
"Lu",
"O",
"W"
] |
mp-1078533 | mp-1078533 | Th(AlAu)2 | # generated using pymatgen
data_Th(AlAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41608600
_cell_length_b 4.41608600
_cell_length_c 10.47469100
_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_Th(AlAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41608600
_cell_length_b 4.41608600
_cell_length_c 10.47469100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.3520363961648597e-16,
2.208043,
2.597754792073
],
[
2.208043,
0,
7.876936207927001
],
[
0,
0,
5.2373455
],
[
2.208043,
2.208043,
5.2373455
],
[
-1.3520363961648597e-16,
2.208043,
9.105690785064
],
[
2.208043,
0,
1.36900... | [
[
4.416086,
0,
2.7040727923297194e-16
],
[
-2.7040727923297194e-16,
4.416086,
2.7040727923297194e-16
],
[
0,
0,
10.474691
]
] | [
90,
90,
13,
13,
13,
13,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.709223 | 0 | 0 | 129 | 129 | [
"Al",
"Au",
"Th"
] |
mp-22810 | mp-22810 | Ce2MgCu2 | # generated using pymatgen
data_Ce2MgCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72835200
_cell_length_b 7.72835200
_cell_length_c 3.75176100
_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_Ce2MgCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72835200
_cell_length_b 7.72835200
_cell_length_c 3.75176100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8758804999999996,
2.521274371424,
6.3854503714240005
],
[
1.8758804999999994,
6.3854503714240005,
5.207077628576001
],
[
1.8758804999999998,
1.342901628576,
2.521274371424
],
[
1.8758804999999996,
5.207077628576,
1.3429016285760005
],
[
-2.3661... | [
[
3.751761,
0,
2.2972910499079365e-16
],
[
-4.732250769742023e-16,
7.728352,
4.732250769742023e-16
],
[
0,
0,
7.728352
]
] | [
58,
58,
58,
58,
12,
12,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.099628 | 0 | 0.014712 | 127 | 127 | [
"Ce",
"Mg",
"Cu"
] |
mp-1521935 | mp-1521935 | BaNaCeNbO6 | # generated using pymatgen
data_BaNaCeNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02812834
_cell_length_b 6.02812834
_cell_length_c 6.02812834
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_BaNaCeNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.52506085
_cell_length_b 8.52506085
_cell_length_c 8.52506085
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.220512279712918,
3.6914596342526464,
9.04219251
],
[
1.7401707599043057,
1.2304865447508817,
3.0140641699999993
],
[
0,
0,
0
],
[
3.480341519808613,
2.460973089501764,
6.02812834
],
[
2.6551439142150204,
3.6279787349700245,
4.5988441608... | [
[
5.220512279712919,
0,
3.0140641699999997
],
[
1.7401707599043048,
4.921946179003529,
3.0140641700000006
],
[
0,
0,
6.028128339999999
]
] | [
56,
11,
58,
41,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.183468 | 2.0256 | 0.077559 | 216 | 216 | [
"Ba",
"Ce",
"Na",
"Nb",
"O"
] |
mp-657 | mp-657 | YbZn2 | # generated using pymatgen
data_YbZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68922719
_cell_length_b 5.68922719
_cell_length_c 5.68922719
_cell_angle_alpha 132.85302416
_cell_angle_beta 100.98946715
_cell_angle_gamma 97.42633705
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55052800
_cell_length_b 7.23839400
_cell_length_c 7.50783400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
3.4853904711957524,
4.165940048739048,
3.3906378781002573
],
[
2.6945925998559974,
1.045028470778033,
5.2029881260554305
],
[
1.480128404728206,
2.0628400529786295,
2.2970694979407393
],
[
4.699854666323544,
3.1481284665384517,
6.296556506214948
],
[... | [
[
4.170776800038392,
0,
1.819869761297061
],
[
2.0092062710133587,
5.210968519517082,
1.0845290538099222
],
[
0,
0,
5.689227189048704
]
] | [
70,
70,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.356806 | 0 | 0 | 74 | 74 | [
"Yb",
"Zn"
] |
mp-1223929 | mp-1223929 | InCuGeS4 | # generated using pymatgen
data_InCuGeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45192112
_cell_length_b 6.45192112
_cell_length_c 6.45192112
_cell_angle_alpha 128.40439369
_cell_angle_beta 128.40439369
_cell_angle_gamma 75.97083607
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_InCuGeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61570800
_cell_length_b 5.61570800
_cell_length_c 10.17038799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9373456866752377,
2.458038289387293,
-2.4439369076068265
],
[
0,
0,
0
],
[
3.4966833607117773,
1.2290191446936465,
0.7820236527278324
],
[
0.832037925388771,
4.4610150341837365,
-1.4044600352484093
],
[
4.083759771832738,
1.775981824848107,... | [
[
5.056021034748317,
0,
-2.4439369069375085
],
[
-1.181329661397842,
4.916076578774585,
-2.443936908276144
],
[
0,
0,
6.45192112
]
] | [
49,
29,
32,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.703853 | 1.1346 | 0 | 82 | 82 | [
"Cu",
"Ge",
"In",
"S"
] |
mp-6376 | mp-6376 | KV(CuS2)2 | # generated using pymatgen
data_KV(CuS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.41910168
_cell_length_b 9.41910168
_cell_length_c 7.43462500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.65463777
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_KV(CuS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40475200
_cell_length_b 18.04623400
_cell_length_c 7.43462500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.7527733582438225,
1.85865625,
2.0080329350187585
],
[
2.866551493297002,
5.5759687499999995,
5.1291210973832175
],
[
4.496547605785089,
1.85865625,
6.0133748984625495
],
[
0.4508336848396412,
5.57596875,
1.924012152238174
],
[
5.148978892538036... | [
[
5.177532986961126,
0,
-1.5506438497064279
],
[
1.1955788854352161e-15,
7.434625,
4.552394854555446e-16
],
[
0,
0,
9.41910168
]
] | [
19,
19,
23,
23,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.071526 | 1.1553 | 0 | 40 | 40 | [
"Cu",
"K",
"S",
"V"
] |
mp-1518288 | mp-1518288 | SrEuCrWO6 | # generated using pymatgen
data_SrEuCrWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64578820
_cell_length_b 5.64578820
_cell_length_c 5.64578820
_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_SrEuCrWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98435024
_cell_length_b 7.98435024
_cell_length_c 7.98435024
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.889396005586419,
3.4573250714565766,
8.4686823
],
[
1.629798668528807,
1.1524416904855272,
2.8228941000000014
],
[
0,
0,
0
],
[
3.2595973370576132,
2.3048833809710527,
5.645788200000001
],
[
2.445770899256702,
3.4558077667268834,
4.2361... | [
[
4.88939600558642,
0,
2.8228940999999996
],
[
1.6297986685288055,
4.609766761942101,
2.822894099999999
],
[
0,
0,
5.645788199999999
]
] | [
38,
63,
24,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.672215 | 0 | 0.055734 | 216 | 216 | [
"Cr",
"Eu",
"O",
"Sr",
"W"
] |
mp-1183574 | mp-1183574 | CaEuZn2 | # generated using pymatgen
data_CaEuZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24784672
_cell_length_b 5.24784672
_cell_length_c 5.24784672
_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_CaEuZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42157600
_cell_length_b 7.42157600
_cell_length_c 7.42157600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0298457164578947,
2.142424452056391,
5.24784672
],
[
0,
0,
0
],
[
4.544768574686842,
3.213636678084586,
7.87177008
],
[
1.5149228582289476,
1.071212226028196,
2.623923360000001
]
] | [
[
4.544768574686842,
0,
2.6239233600000005
],
[
1.5149228582289471,
4.28484890411278,
2.62392336
],
[
0,
0,
5.247846719999999
]
] | [
20,
63,
30,
30
] | [
1,
1,
1
] | -0.254497 | 0 | 0 | 225 | 225 | [
"Ca",
"Eu",
"Zn"
] |
mp-752839 | mp-752839 | Mn3OF5 | # generated using pymatgen
data_Mn3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87556597
_cell_length_b 4.87556597
_cell_length_c 9.78761568
_cell_angle_alpha 89.59885773
_cell_angle_beta 89.59885773
_cell_angle_gamma 91.83965215
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78351400
_cell_length_b 7.00489200
_cell_length_c 9.78761568
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.57663702
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.15217290277679738,
0.15714697957305854,
6.490891653374704
],
[
4.5665130340521705,
4.7157786793019,
3.3649936143453503
],
[
0,
0,
0
],
[
2.3403408201468734,
2.41683955780919,
8.084457609884998
],
[
2.359342968414484,
2.4364628294374793,
... | [
[
4.875446476341443,
0,
0.03413479386002712
],
[
-0.15676053951247518,
4.8729256588749585,
0.03413479386002712
],
[
0,
0,
9.78761568
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.729655 | 0 | 0.04492 | 12 | 12 | [
"F",
"Mn",
"O"
] |
mp-25407 | mp-25407 | LiFePO4F | # generated using pymatgen
data_LiFePO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21172000
_cell_length_b 5.36560926
_cell_length_c 7.39721607
_cell_angle_alpha 106.77179127
_cell_angle_beta 108.76034616
_cell_angle_gamma 97.87983281
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LiFePO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21172000
_cell_length_b 5.36560926
_cell_length_c 7.39721607
_cell_angle_alpha 106.77179127
_cell_angle_beta 108.76034616
_cell_angle_gamma 97.87983281
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.5265758555237839,
3.0503259630060358,
-0.014732894333762202
],
[
3.1054896719292957,
1.9191127508224113,
4.187502773749153
],
[
0,
0,
0
],
[
0,
0,
3.698608035
],
[
0.7542226368817647,
3.1878054850241,
4.1118765868252005
],
[
2.8... | [
[
4.934832106057326,
0,
-1.676143622553216
],
[
-1.302766578604246,
4.969438713828447,
-1.5483025680313929
],
[
0,
0,
7.39721607
]
] | [
3,
3,
26,
26,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.5502 | 2.1778 | 0 | 2 | 2 | [
"F",
"Fe",
"Li",
"O",
"P"
] |
mp-11537 | mp-11537 | NbAlRu2 | # generated using pymatgen
data_NbAlRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38711533
_cell_length_b 4.38711533
_cell_length_c 4.38711533
_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_NbAlRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20431800
_cell_length_b 6.20431800
_cell_length_c 6.20431800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.532902216741434,
1.791032333540307,
4.38711533
],
[
0,
0,
0
],
[
3.799353325112151,
2.68654850031046,
6.580672995
],
[
1.2664511083707168,
0.8955161667701529,
2.1935576649999997
]
] | [
[
3.7993533251121514,
0,
2.1935576649999997
],
[
1.2664511083707164,
3.5820646670806133,
2.1935576649999997
],
[
0,
0,
4.38711533
]
] | [
41,
13,
44,
44
] | [
1,
1,
1
] | -0.646952 | 0 | 0 | 225 | 225 | [
"Nb",
"Al",
"Ru"
] |
mp-755313 | mp-755313 | Sc2O3 | # generated using pymatgen
data_Sc2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71036916
_cell_length_b 5.71036916
_cell_length_c 5.71036905
_cell_angle_alpha 56.10256953
_cell_angle_beta 56.10256953
_cell_angle_gamma 56.10257290
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_Sc2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37073583
_cell_length_b 5.37073583
_cell_length_c 14.38542427
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.147192823108872,
2.851388507002332,
3.6378164644029067
],
[
5.508039951259439,
3.7870343827797823,
6.794321489222717
],
[
0.928781898319435,
0.6385808770749607,
3.9673498465276986
],
[
2.2896290264700023,
1.5742267528524112,
7.123854871347508
],
[
... | [
[
4.739819384271703,
0,
2.525651142875208
],
[
1.6970024653071714,
4.425615259854744,
2.525651142875208
],
[
0,
0,
5.71036905
]
] | [
21,
21,
21,
21,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.930001 | 4.1629 | 0.038732 | 167 | 167 | [
"Sc",
"O"
] |
mp-756156 | mp-756156 | Rb2ZrO3 | # generated using pymatgen
data_Rb2ZrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62459741
_cell_length_b 6.62459741
_cell_length_c 5.97341900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.46563607
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Rb2ZrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45999600
_cell_length_b 10.94941200
_cell_length_c 5.97341900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.442975291429,
2.957440130254521,
4.177143334194205
],
[
1.4562657914290005,
1.1954369459208907,
2.9766645589807252
],
[
1.4562657914290003,
3.2076567523311432,
0.023228163702875677
],
[
4.442975291429,
4.969659936664774,
1.2237069389163546
],
[
... | [
[
5.973419,
0,
3.6576642291579915e-16
],
[
-3.77503308184593e-16,
6.165096882585664,
-2.4242259121029197
],
[
0,
0,
6.62459741
]
] | [
37,
37,
37,
37,
40,
40,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.750381 | 3.541 | 0 | 36 | 36 | [
"O",
"Rb",
"Zr"
] |
mp-540262 | mp-540262 | CoP2O7 | # generated using pymatgen
data_CoP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21189700
_cell_length_b 6.62457457
_cell_length_c 6.95439765
_cell_angle_alpha 88.80840568
_cell_angle_beta 113.35792777
_cell_angle_gamma 94.69151489
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CoP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21189700
_cell_length_b 6.62457457
_cell_length_c 6.95439765
_cell_angle_alpha 88.80840568
_cell_angle_beta 113.35792777
_cell_angle_gamma 94.69151489
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9083684352339394,
4.235394125274953,
5.815983822349171
],
[
5.325142667675863,
2.366451297234939,
3.7390316808888127
],
[
2.122151330020764,
2.5710688942602093,
3.3215467173959925
],
[
4.111359772889037,
4.030776528249683,
6.23346878584199
],
[
... | [
[
5.70280721504993,
0,
2.4628548894694267
],
[
0.5307038878598718,
6.601845422509891,
0.13776296376855668
],
[
0,
0,
6.95439765
]
] | [
27,
27,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.060819 | 0.0556 | 0.075587 | 2 | 2 | [
"Co",
"O",
"P"
] |
mp-1220390 | mp-1220390 | NbAu4 | # generated using pymatgen
data_NbAu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.17136294
_cell_length_b 12.17136294
_cell_length_c 12.17136276
_cell_angle_alpha 13.88452765
_cell_angle_beta 13.88452765
_cell_angle_gamma 13.88452990
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NbAu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94228375
_cell_length_b 2.94228375
_cell_length_c 36.15670850
_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
],
[
2.621308382013796,
1.5283723064002799,
2.8145576845740043
],
[
0.8730646883480153,
0.509046513002023,
5.001094938439643
],
[
3.4863517441260594,
2.032741928669627,
7.881529823365528
],
[
1.7381080504602784,
1.0134161352713704,
... | [
[
2.920712038914858,
0,
0.3556310009025856
],
[
1.4387043935592165,
2.5417884416716503,
0.35563100090258565
],
[
0,
0,
12.17136276
]
] | [
41,
79,
79,
79,
79
] | [
1,
1,
1
] | 0.002883 | 0 | 0.073232 | 166 | 166 | [
"Au",
"Nb"
] |
mp-777599 | mp-777599 | Mn3O5F | # generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46419206
_cell_length_b 5.46419206
_cell_length_c 7.17873273
_cell_angle_alpha 71.47891576
_cell_angle_beta 71.47891576
_cell_angle_gamma 70.66633351
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.91540800
_cell_length_b 6.32021200
_cell_length_c 7.17873273
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.91564118
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.253773503626605,
2.5042679351380666,
8.914453052521107
],
[
5.404127336703357,
4.159288528112112,
4.001312800999238
],
[
3.253773503626605,
2.5042679351380666,
5.325086687521107
],
[
5.483786219619143,
4.220598015700162,
7.800315505087789
],
[
... | [
[
5.18118421121603,
0,
1.7357203225211073
],
[
1.3263627960371809,
5.008535870276133,
1.7357203225211073
],
[
0,
0,
7.17873273
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -1.946179 | 0 | 0.0534 | 12 | 12 | [
"F",
"Mn",
"O"
] |
mp-981234 | mp-981234 | Yb2InSn | # generated using pymatgen
data_Yb2InSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40565032
_cell_length_b 5.40565032
_cell_length_c 5.40565032
_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_Yb2InSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64474400
_cell_length_b 7.64474400
_cell_length_c 7.64474400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.68143050109548,
3.310271252978151,
8.108475480000001
],
[
1.5604768336984933,
1.1034237509927167,
2.70282516
],
[
3.1209536673969875,
2.2068475019854334,
5.405650320000001
],
[
0,
0,
0
]
] | [
[
4.68143050109548,
0,
2.702825160000001
],
[
1.5604768336984935,
4.413695003970869,
2.7028251600000006
],
[
0,
0,
5.40565032
]
] | [
70,
70,
49,
50
] | [
1,
1,
1
] | -0.568253 | 0 | 0.010909 | 225 | 225 | [
"Yb",
"In",
"Sn"
] |
mp-1215537 | mp-1215537 | YbZnGa3 | # generated using pymatgen
data_YbZnGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21610800
_cell_length_b 4.21610800
_cell_length_c 6.24761429
_cell_angle_alpha 70.28040149
_cell_angle_beta 70.28040149
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbZnGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21610800
_cell_length_b 4.21610800
_cell_length_c 10.98087600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.458243450374112,
3.935163372380794,
3.400479602056459
],
[
1.3428106035900174,
1.5279996325342144,
3.746290705314213
],
[
2.105249200980048,
2.3955802025835986,
-0.3742160358178637
],
[
2.8549577253835627,
0.9905833301599594,
1.7173834586194918
],
... | [
[
3.968855174785291,
0,
-1.4225875260397924
],
[
-0.5099095584510638,
3.9359623727424613,
-1.422588876035441
],
[
0,
0,
6.24761496499786
]
] | [
70,
30,
31,
31,
31
] | [
1,
1,
1
] | -0.412255 | 0 | 0 | 107 | 107 | [
"Ga",
"Yb",
"Zn"
] |
mp-14208 | mp-14208 | LiYSi | # generated using pymatgen
data_LiYSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01521713
_cell_length_b 7.01521713
_cell_length_c 4.23997000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999182
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiYSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01521713
_cell_length_b 7.01521713
_cell_length_c 4.23997000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1199850000000016,
4.661815644476868,
2.691499629840827
],
[
2.1199850000000002,
1.4135411039408552,
-0.8161084714097522
],
[
2.119985000000002,
6.075356748417723,
-1.8753928931632455
],
[
4.239970000000002,
6.075356748417723,
0.5307143389526752
],
... | [
[
4.23997,
0,
2.5962328444904013e-16
],
[
2.3259920681806704e-15,
6.075356748417723,
-3.5076094323660856
],
[
0,
0,
7.01521713
]
] | [
3,
3,
3,
39,
39,
39,
14,
14,
14
] | [
1,
1,
1
] | -0.589394 | 0 | 0 | 189 | 189 | [
"Li",
"Y",
"Si"
] |
mp-1509 | mp-1509 | Sn2S3 | # generated using pymatgen
data_Sn2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80154900
_cell_length_b 9.27176800
_cell_length_c 14.43049400
_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_Sn2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80154900
_cell_length_b 9.27176800
_cell_length_c 14.43049400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.85116175,
3.154848866752,
7.935386372576
],
[
0.9503872499999997,
6.1169191332479995,
6.495107627424
],
[
2.8511617499999997,
7.790732866752,
13.710354627424001
],
[
0.9503872499999999,
1.4810351332479998,
0.720139372576
],
[
2.8511617499999997... | [
[
3.801549,
0,
2.327777407325911e-16
],
[
-5.677320501818428e-16,
9.271768,
5.677320501818428e-16
],
[
0,
0,
14.430494
]
] | [
50,
50,
50,
50,
50,
50,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.697726 | 0.8572 | 0.003994 | 62 | 62 | [
"Sn",
"S"
] |
mp-22010 | mp-22010 | Ta2CuO6 | # generated using pymatgen
data_Ta2CuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79461100
_cell_length_b 4.79461100
_cell_length_c 9.16489700
_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_Ta2CuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79461100
_cell_length_b 4.79461100
_cell_length_c 9.16489700
_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,
6.126522851869
],
[
2.3973055,
2.3973055,
1.544074351869
],
[
2.3973055,
2.3973055,
7.620822648131
],
[
0,
0,
3.038374148131
],
[
0,
0,
0
],
[
2.3973055,
2.3973055,
4.5824485
],
[
0.9779999571689997,
3.81... | [
[
4.794611,
0,
2.935852507153345e-16
],
[
-2.935852507153345e-16,
4.794611,
2.935852507153345e-16
],
[
0,
0,
9.164897
]
] | [
73,
73,
73,
73,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.742949 | 0 | 0.060895 | 136 | 136 | [
"Cu",
"O",
"Ta"
] |
mp-1027706 | mp-1027706 | Te2Mo3WS6 | # generated using pymatgen
data_Te2Mo3WS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27281754
_cell_length_b 3.27281754
_cell_length_c 37.26166900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999072
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Te2Mo3WS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27281754
_cell_length_b 3.27281754
_cell_length_c 37.26166900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.7494087663424855e-16,
1.8895619993796928,
21.690054786569
],
[
1.7494087663424855e-16,
1.8895619993796928,
17.835148820174
],
[
1.63640899953439,
0.9447809996898464,
33.762202094196
],
[
1.63640899953439,
0.9447809996898464,
19.762173294177998
],
[... | [
[
3.272817999068781,
0,
9.271138839323303e-16
],
[
-1.636408999534391,
2.834342999069539,
2.0040227622771576e-16
],
[
0,
0,
37.261669
]
] | [
52,
52,
42,
42,
42,
74,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.968396 | 0 | 0.060054 | 156 | 156 | [
"Mo",
"S",
"Te",
"W"
] |
mp-9780 | mp-9780 | RbHfAgTe3 | # generated using pymatgen
data_RbHfAgTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24610200
_cell_length_b 9.27419800
_cell_length_c 11.07239719
_cell_angle_alpha 67.35448750
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_RbHfAgTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.27419800
_cell_length_b 4.24610200
_cell_length_c 11.07239719
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.64551250
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.0615255000000001,
2.158039802763695,
2.2257194957607065
],
[
3.184576499999999,
6.401160782502278,
5.275846714707133
],
[
3.1845764999999995,
2.623112525764707,
8.120749282750738
],
[
1.0615255,
5.936088059501266,
-0.6191830722828985
],
[
3.184... | [
[
4.246102,
0,
2.599987611576587e-16
],
[
-5.240998800003063e-16,
8.559200585265973,
-3.5708309795321624
],
[
0,
0,
11.07239719
]
] | [
37,
37,
72,
72,
47,
47,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.982018 | 0.3194 | 0 | 11 | 11 | [
"Ag",
"Hf",
"Rb",
"Te"
] |
mp-867325 | mp-867325 | Pu2HgSb | # generated using pymatgen
data_Pu2HgSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33946654
_cell_length_b 5.33946654
_cell_length_c 5.33946654
_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_Pu2HgSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55114600
_cell_length_b 7.55114600
_cell_length_c 7.55114600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.624113666296998,
3.2697421304159953,
8.00919981
],
[
1.5413712220989992,
1.0899140434719976,
2.6697332699999996
],
[
3.082742444197999,
2.179828086943997,
5.33946654
],
[
0,
0,
0
]
] | [
[
4.624113666296998,
0,
2.66973327
],
[
1.5413712220989997,
4.359656173887994,
2.66973327
],
[
0,
0,
5.339466539999999
]
] | [
94,
94,
80,
51
] | [
1,
1,
1
] | -0.45441 | 0 | 0.043818 | 225 | 225 | [
"Hg",
"Pu",
"Sb"
] |
mp-1184971 | mp-1184971 | LaAg2Hg | # generated using pymatgen
data_LaAg2Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12985746
_cell_length_b 5.12985746
_cell_length_c 5.12985746
_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_LaAg2Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25471399
_cell_length_b 7.25471399
_cell_length_c 7.25471399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
4.442586878153116,
3.1413833075524424,
7.694786190000001
],
[
1.4808622927177049,
1.0471277691841465,
2.56492873
],
[
2.96172458543541,
2.0942555383682944,
5.12985746
]
] | [
[
4.442586878153116,
0,
2.564928730000001
],
[
1.480862292717705,
4.18851107673659,
2.5649287300000005
],
[
0,
0,
5.12985746
]
] | [
57,
47,
47,
80
] | [
1,
1,
1
] | -0.275386 | 0 | 0.029302 | 225 | 225 | [
"Ag",
"Hg",
"La"
] |
mp-5178 | mp-5178 | V2CuS4 | # generated using pymatgen
data_V2CuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98089473
_cell_length_b 6.98089473
_cell_length_c 6.98089473
_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_V2CuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.87247600
_cell_length_b 9.87247600
_cell_length_c 9.87247600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
7.053237540212394,
4.987392094003709,
8.7261184125
],
[
7.053237540212394,
4.987392094003709,
12.2165657775
],
[
4.030421451549938,
4.987392094003709,
10.471342094999999
],
[
6.04563217732491,
2.1374537545730186,
10.471342094999999
],
[
2.0152107... | [
[
6.0456321773249115,
0,
3.4904473649999996
],
[
2.0152107257749683,
5.699876678861381,
3.4904473650000005
],
[
0,
0,
6.980894729999999
]
] | [
23,
23,
23,
23,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.043333 | 0 | 0.059858 | 227 | 227 | [
"Cu",
"S",
"V"
] |
mp-1208891 | mp-1208891 | Sm2Si5Pt3 | # generated using pymatgen
data_Sm2Si5Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.21935996
_cell_length_b 8.21935996
_cell_length_c 8.21935996
_cell_angle_alpha 136.49196887
_cell_angle_beta 105.11297530
_cell_angle_gamma 90.80210856
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sm2Si5Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09256000
_cell_length_b 9.99439600
_cell_length_c 11.54228200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.272936396761922,
6.801606015755274,
5.730700787372396
],
[
3.8104577904199126,
0.7539374614126817,
6.8896765605064685
],
[
5.7949179859134885,
2.7278383059097657,
10.13596045092388
],
[
2.288476201268345,
4.8277051712581915,
2.484416896954983
],
[
... | [
[
5.658669689657497,
0,
2.258040013803626
],
[
2.4247244975243367,
7.555543477167956,
2.142977374537887
],
[
0,
0,
8.219359959537352
]
] | [
62,
62,
62,
62,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.947026 | 0 | 0 | 72 | 72 | [
"Pt",
"Si",
"Sm"
] |
mp-1222326 | mp-1222326 | LiMgCoF6 | # generated using pymatgen
data_LiMgCoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66047200
_cell_length_b 4.66047200
_cell_length_c 9.21835400
_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_LiMgCoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66047200
_cell_length_b 4.66047200
_cell_length_c 9.21835400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.330236,
2.330236,
1.5578465158760002
],
[
0,
0,
6.167023515875999
],
[
2.330236,
2.330236,
7.681866410342001
],
[
0,
0,
3.0727846666666663
],
[
2.330236,
2.330236,
4.608559370282
],
[
0,
0,
9.217736370282
],
[
0.... | [
[
4.660472,
0,
2.853716058657932e-16
],
[
-2.853716058657932e-16,
4.660472,
2.853716058657932e-16
],
[
0,
0,
9.218354
]
] | [
3,
3,
12,
12,
27,
27,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.895299 | 2.4806 | 0.044264 | 102 | 102 | [
"Co",
"F",
"Li",
"Mg"
] |
mp-1077398 | mp-1077398 | TbSi2 | # generated using pymatgen
data_TbSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77510488
_cell_length_b 7.77510488
_cell_length_c 7.77510488
_cell_angle_alpha 150.09247316
_cell_angle_beta 150.09247316
_cell_angle_gamma 42.80567937
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01256800
_cell_length_b 4.01256800
_cell_length_c 14.47783201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.7617653399023723,
2.900102958474295,
2.852151489157214
],
[
1.8000701845777138,
1.9334019723161966,
-1.0354009507224489
],
[
3.1362578436777135,
1.2866480781448717,
3.9674646544304544
],
[
3.30225755473077,
3.54685685264562,
4.588989813522536
],
[
... | [
[
3.8766798739283974,
0,
-1.0354009504817745
],
[
-0.2765395047729695,
3.866803944632393,
-1.035400950963123
],
[
0,
0,
7.77510488
]
] | [
65,
65,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.514093 | 0 | 0.019823 | 141 | 141 | [
"Si",
"Tb"
] |
mp-1113351 | mp-1113351 | CsRb2TbCl6 | # generated using pymatgen
data_CsRb2TbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36761598
_cell_length_b 8.36761598
_cell_length_c 8.36761598
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CsRb2TbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.83359600
_cell_length_b 11.83359600
_cell_length_c 11.83359600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
4.831045338528413,
3.4160649190931034,
8.36761598
],
[
2.415522669264207,
1.708032459546551,
4.18380799
],
[
7.24656800779262,
5.124097378639654,
12.551423969999998
],
[
0,
0,
0
],
[
3.497594697323815,
5.301848900639744,
6.058011720048339... | [
[
7.246568007792622,
0,
4.183807989999999
],
[
2.415522669264206,
6.832129838186204,
4.183807989999999
],
[
0,
0,
8.36761598
]
] | [
55,
37,
37,
65,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.423846 | 4.4297 | 0.079187 | 225 | 225 | [
"Cl",
"Cs",
"Rb",
"Tb"
] |
mp-756906 | mp-756906 | Li4TiCo3O8 | # generated using pymatgen
data_Li4TiCo3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10024500
_cell_length_b 5.56253651
_cell_length_c 6.46087990
_cell_angle_alpha 89.78467451
_cell_angle_beta 89.56704599
_cell_angle_gamma 89.62757983
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li4TiCo3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10024500
_cell_length_b 5.56253651
_cell_length_c 6.46087990
_cell_angle_alpha 89.78467451
_cell_angle_beta 89.56704599
_cell_angle_gamma 89.62757983
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.0512388858243424,
5.095185255886812,
4.032934108439768
],
[
2.595506760161221,
3.2175480136605947,
0.8416133181026622
],
[
0.026653389586333554,
2.342096033925141,
5.667463310590443
],
[
2.5882278872923656,
0.4844666752167815,
2.441503990309152
],
... | [
[
5.100099387973989,
0,
0.038539496783553936
],
[
0.03599906323526382,
5.56238073890928,
0.02090473487577224
],
[
0,
0,
6.4608799
]
] | [
3,
3,
3,
3,
22,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.076127 | 0.9869 | 0.078617 | 1 | 1 | [
"Co",
"Li",
"O",
"Ti"
] |
mp-28408 | mp-28408 | KTcCl3 | # generated using pymatgen
data_KTcCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.32995358
_cell_length_b 8.32995358
_cell_length_c 9.06021125
_cell_angle_alpha 86.36834409
_cell_angle_beta 86.36834409
_cell_angle_gamma 118.29012383
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KTcCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54430400
_cell_length_b 14.30200600
_cell_length_c 9.06021125
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.09447173
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0624372739913304,
6.456676858407705,
4.7121964876529185
],
[
5.154848262411191,
4.0305072145550165,
0.18209086265291835
],
[
0.799776191156993,
6.044251066426578,
0.2694801383249505
],
[
4.9190558984590025,
3.6021524090154906,
4.79958576332495
],
[... | [
[
8.313226069853032,
0,
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],
[
-3.9893008908377308,
7.293504376556264,
-0.5276352494581131
],
[
0,
0,
9.06021125
]
] | [
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19,
19,
19,
43,
43,
43,
43,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.513263 | 1.7152 | 0.050483 | 9 | 9 | [
"Cl",
"K",
"Tc"
] |
mp-1184367 | mp-1184367 | Eu | # generated using pymatgen
data_Eu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95918767
_cell_length_b 3.95918767
_cell_length_c 12.86089600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999441
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu... | # generated using pymatgen
data_Eu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95918767
_cell_length_b 3.95918767
_cell_length_c 12.86089600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu... | [
[
0,
0,
0
],
[
1.9795940022614644,
1.1429190013338886,
9.645672000000001
],
[
0,
0,
6.430448
],
[
9.637036352437872e-16,
2.285838002667777,
3.2152240000000005
]
] | [
[
3.959188004522928,
0,
1.1215466821362967e-15
],
[
-1.9795940022614626,
3.4287570040016653,
2.4243032536445834e-16
],
[
0,
0,
12.860896
]
] | [
63,
63,
63,
63
] | [
1,
1,
1
] | 0.039529 | 0 | 0.039529 | 194 | 194 | [
"Eu"
] |
mp-1281354 | mp-1281354 | Li2CoO2 | # generated using pymatgen
data_Li2CoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07413588
_cell_length_b 5.59563377
_cell_length_c 5.17109041
_cell_angle_alpha 91.76886190
_cell_angle_beta 89.99196772
_cell_angle_gamma 89.98975209
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2CoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59563377
_cell_length_b 3.07413588
_cell_length_c 5.17109041
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.76886190
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5377873354058815,
1.8561932372308603,
4.6122057439243775
],
[
3.074149337338391,
1.8639978628597287,
1.8243940468509636
],
[
1.5372218699179137,
3.3124330070528067,
0.8241351165420631
],
[
0.0008598679854049288,
3.3046283814239383,
3.6119468136154764
... | [
[
3.0741358308279394,
0,
0.0005498392364277098
],
[
0.0007534831984539936,
5.168626244283667,
-0.15961894486291797
],
[
0,
0,
5.59563377
]
] | [
3,
3,
3,
3,
27,
27,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.72882 | 2.3336 | 0.05289 | 12 | 12 | [
"Co",
"Li",
"O"
] |
mp-8408 | mp-8408 | Er(BRh)4 | # generated using pymatgen
data_Er(BRh)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33630400
_cell_length_b 5.33630400
_cell_length_c 7.44528000
_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_Er(BRh)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33630400
_cell_length_b 5.33630400
_cell_length_c 7.44528000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.668152,
2.668152,
3.7226400000000006
],
[
0,
0,
0
],
[
0.8996528276639999,
2.668152,
1.1081554752000002
],
[
4.436651172336,
2.668152,
1.1081554752000005
],
[
-2.1846503810905962e-16,
3.567804827664,
4.8307954752
],
[
1.76849917... | [
[
5.336304,
0,
3.267543806438609e-16
],
[
-3.267543806438609e-16,
5.336304,
3.267543806438609e-16
],
[
0,
0,
7.44528
]
] | [
68,
68,
5,
5,
5,
5,
5,
5,
5,
5,
45,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.579738 | 0 | 0.01334 | 137 | 137 | [
"B",
"Er",
"Rh"
] |
mp-1222128 | mp-1222128 | Mg3In | # generated using pymatgen
data_Mg3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.13925149
_cell_length_b 10.13925149
_cell_length_c 10.13925092
_cell_angle_alpha 18.81931009
_cell_angle_beta 18.81931009
_cell_angle_gamma 18.81931434
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31537758
_cell_length_b 3.31537758
_cell_length_c 29.87079794
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2142445920339318,
0.7138812869338556,
2.8122556968549928
],
[
2.430618405791337,
1.429014390473766,
5.611663243099103
],
[
3.646992219548742,
2.144147494013676,
8.411070789343214
],
[
0,
0,
0
]
] | [
[
3.270767613628948,
0,
0.5420377830991
],
[
1.590469197953726,
2.8580287809475315,
0.5420377830991
],
[
0,
0,
10.13925092
]
] | [
12,
12,
12,
49
] | [
1,
1,
1
] | -0.023162 | 0 | 0.059162 | 166 | 166 | [
"In",
"Mg"
] |
mp-1187111 | mp-1187111 | Sr2ZnGa | # generated using pymatgen
data_Sr2ZnGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51309661
_cell_length_b 5.51309661
_cell_length_c 5.51309661
_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_Sr2ZnGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79669600
_cell_length_b 7.79669600
_cell_length_c 7.79669600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.774481717777869,
3.376068399291929,
8.269644914999999
],
[
1.5914939059259563,
1.1253561330973094,
2.756548305
],
[
0,
0,
0
],
[
3.182987811851912,
2.2507122661946197,
5.513096609999999
]
] | [
[
4.77448171777787,
0,
2.7565483049999995
],
[
1.5914939059259556,
4.501424532389238,
2.7565483049999995
],
[
0,
0,
5.51309661
]
] | [
38,
38,
30,
31
] | [
1,
1,
1
] | -0.289513 | 0 | 0.023884 | 225 | 225 | [
"Ga",
"Sr",
"Zn"
] |
mp-12716 | mp-12716 | LiTlPd2 | # generated using pymatgen
data_LiTlPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81546178
_cell_length_b 4.81546178
_cell_length_c 4.81546178
_cell_angle_alpha 128.32811519
_cell_angle_beta 128.32811519
_cell_angle_gamma 76.09409423
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiTlPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19711600
_cell_length_b 4.19711600
_cell_length_c 7.58439999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4459825938334894,
1.8361568275257698,
2.9863762751205103
],
[
0,
0,
0
],
[
2.6117891219976967,
0.918078413762885,
0.5786453850484228
],
[
0.280176065669283,
2.7542352412886553,
0.578645385192599
]
] | [
[
3.777595650161903,
0,
-1.829085505023665
],
[
-0.8856304624949239,
3.67231365505154,
-1.8290855047353125
],
[
0,
0,
4.81546178
]
] | [
3,
81,
46,
46
] | [
1,
1,
1
] | -0.406567 | 0 | 0 | 139 | 139 | [
"Li",
"Tl",
"Pd"
] |
mp-12633 | mp-12633 | Mn5B2P | # generated using pymatgen
data_Mn5B2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46269936
_cell_length_b 6.46269936
_cell_length_c 6.46269936
_cell_angle_alpha 129.46044553
_cell_angle_beta 129.46044553
_cell_angle_gamma 74.27081706
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn5B2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51760600
_cell_length_b 5.51760600
_cell_length_c 10.30427000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9224452055097864,
0.14548696303058758,
4.140911615562129
],
[
2.002603057495135,
1.5004078766412912,
-0.03357293776161994
],
[
0,
0,
0
],
[
1.9388800869951537,
2.4320789540385714,
-2.3553606823451076
],
[
1.8751571164951732,
3.3637500314358... | [
[
4.9896144152358275,
0,
-2.355360681894636
],
[
-1.1118542412455192,
4.864157908077143,
-2.35536068279558
],
[
0,
0,
6.46269936
]
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
5,
5,
5,
5,
15,
15
] | [
1,
1,
1
] | -0.48075 | 0 | 0 | 140 | 140 | [
"B",
"Mn",
"P"
] |
mp-1227067 | mp-1227067 | CaNdCrO4 | # generated using pymatgen
data_CaNdCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62137161
_cell_length_b 6.62137161
_cell_length_c 6.62137161
_cell_angle_alpha 145.99058405
_cell_angle_beta 145.99058405
_cell_angle_gamma 48.86074893
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CaNdCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87284400
_cell_length_b 3.87284400
_cell_length_c 12.05704801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.1559277519570705,
2.367942600985111,
0.4282784725428347
],
[
1.2073316268336802,
1.326061130805954,
3.9478435652764445
],
[
0.01655074637902857,
0.01817835379382519,
0.0541191468365066
],
[
3.516271269746479,
1.8281966723157128,
4.876454337412589
],
... | [
[
3.7035260842450244,
0,
-1.1326143243668425
],
[
-0.34637671730211,
3.6872928587880702,
-1.1326143243336444
],
[
0,
0,
6.62137161
]
] | [
20,
60,
24,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.126379 | 2.4357 | 0.062371 | 107 | 107 | [
"Ca",
"Cr",
"Nd",
"O"
] |
mp-1189564 | mp-1189564 | NaNb(CuS2)2 | # generated using pymatgen
data_NaNb(CuS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.61664872
_cell_length_b 9.61664872
_cell_length_c 7.49889000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.60989240
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_NaNb(CuS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52530000
_cell_length_b 18.42256199
_cell_length_c 7.49889000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.99652597481899,
5.6241674999999995,
3.1831562831860487
],
[
4.3726285790051564,
1.8747225,
4.8231740859208685
],
[
3.3874494962274015,
5.6241675,
6.449160708455711
],
[
4.571511440953613,
1.8747225,
0.7804341983782376
],
[
0.7751874865034847,
... | [
[
5.292393675948194,
0,
-1.5872962067109484
],
[
1.2059134856433633e-15,
7.49889,
4.591745817829048e-16
],
[
0,
0,
9.61664872
]
] | [
11,
11,
41,
41,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.983666 | 1.6569 | 0.031982 | 40 | 40 | [
"Cu",
"Na",
"Nb",
"S"
] |
mp-1018658 | mp-1018658 | CaCoSi | # generated using pymatgen
data_CaCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94925200
_cell_length_b 3.94925200
_cell_length_c 7.12577300
_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_CaCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94925200
_cell_length_b 3.94925200
_cell_length_c 7.12577300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.2091097052065707e-16,
1.974626,
2.301133000663
],
[
1.974626,
0,
4.824639999337
],
[
0,
0,
0
],
[
1.9746259999999998,
1.974626,
2.4182194104131414e-16
],
[
-1.2091097052065707e-16,
1.974626,
5.935312859528
],
[
1.974626,
0,... | [
[
3.949252,
0,
2.4182194104131414e-16
],
[
-2.4182194104131414e-16,
3.949252,
2.4182194104131414e-16
],
[
0,
0,
7.125773
]
] | [
20,
20,
27,
27,
14,
14
] | [
1,
1,
1
] | -0.508772 | 0 | 0 | 129 | 129 | [
"Ca",
"Co",
"Si"
] |
mp-1215773 | mp-1215773 | Zn3In2O6 | # generated using pymatgen
data_Zn3In2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.30259942
_cell_length_b 14.30259942
_cell_length_c 14.30259914
_cell_angle_alpha 13.88129827
_cell_angle_beta 13.88129827
_cell_angle_gamma 13.88129588
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Zn3In2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45668428
_cell_length_b 3.45668428
_cell_length_c 42.48803510
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.3451386811859585,
0.7842886227199383,
3.2527096176449124
],
[
3.7819784769274842,
2.2050980559199678,
11.84003843686795
],
[
0.6720879095998653,
0.3918636110457152,
8.781609182413307
],
[
0.0035697595978777534,
0.002081362968457954,
14.273274692097619
... | [
[
3.4313535219401325,
0,
0.4177093969572639
],
[
1.6902527877840468,
2.9861735558937643,
0.41770939695726383
],
[
0,
0,
14.30259914
]
] | [
30,
30,
30,
49,
49,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.812338 | 0.5348 | 0.072271 | 160 | 160 | [
"In",
"O",
"Zn"
] |
mp-1219819 | mp-1219819 | PrCu3Pd2 | # generated using pymatgen
data_PrCu3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20688550
_cell_length_b 5.20688550
_cell_length_c 5.20688550
_cell_angle_alpha 122.16143511
_cell_angle_beta 116.45365870
_cell_angle_gamma 91.27319218
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_PrCu3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03586000
_cell_length_b 5.48345200
_cell_length_c 7.28138000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6020841045926217,
4.369517741291613,
7.513907707986326
],
[
4.447045539788968,
1.6639764201083231,
4.981205867044261
],
[
2.2317524640978963,
1.6639808003884122,
3.7573269128873887
],
[
4.524259170399638,
3.2510176007251697,
7.43149024062263
],
[
... | [
[
4.407897485473409,
0,
2.4352260039081512
],
[
1.5951732411242558,
4.380280089471444,
2.319531262710514
],
[
0,
0,
5.20688550097258
]
] | [
59,
29,
29,
29,
46,
46
] | [
1,
1,
1
] | -0.381667 | 0 | 0.012486 | 44 | 44 | [
"Cu",
"Pd",
"Pr"
] |
mp-862865 | mp-862865 | PaZn3 | # generated using pymatgen
data_PaZn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29377025
_cell_length_b 6.29377025
_cell_length_c 4.40826200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000268
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PaZn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29377025
_cell_length_b 6.29377025
_cell_length_c 4.40826200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1020655000000017,
3.6337098499251557,
1.6996614035808988e-7
],
[
3.3061965000000004,
1.8168549249625783,
3.14688520998307
],
[
3.3061965000000013,
4.631775483839323,
1.728700650562609
],
[
1.1020655000000001,
0.8187892910484109,
4.8755918909811
],
... | [
[
4.408262,
0,
2.6992819740514545e-16
],
[
2.0867861688608987e-15,
5.450564774887733,
-3.1468848700507897
],
[
0,
0,
6.29377025
]
] | [
91,
91,
30,
30,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.043806 | 0 | 0 | 194 | 194 | [
"Pa",
"Zn"
] |
mp-4229 | mp-4229 | Nd(AgGe)2 | # generated using pymatgen
data_Nd(AgGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36943556
_cell_length_b 6.36943556
_cell_length_c 6.36943556
_cell_angle_alpha 140.40885981
_cell_angle_beta 140.40885981
_cell_angle_gamma 57.23302646
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Nd(AgGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31421200
_cell_length_b 4.31421200
_cell_length_c 11.18275400
_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
],
[
2.912981268139628,
1.0062656305370838,
1.7236444235521837
],
[
0.6203996412239694,
3.0187968916112515,
1.723644423517973
],
[
2.155076150858137,
2.454962108446191,
-0.3820288263641763
],
[
1.378304758505462,
1.570100413702145,
... | [
[
4.059272081597459,
0,
-1.4610733564307115
],
[
-0.5258911722338603,
4.025062522148335,
-1.4610733564991323
],
[
0,
0,
6.36943556
]
] | [
60,
47,
47,
32,
32
] | [
1,
1,
1
] | -0.423676 | 0 | 0 | 139 | 139 | [
"Nd",
"Ag",
"Ge"
] |
mp-10611 | mp-10611 | La3PbC | # generated using pymatgen
data_La3PbC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24160800
_cell_length_b 5.24160800
_cell_length_c 5.24160800
_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_La3PbC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24160800
_cell_length_b 5.24160800
_cell_length_c 5.24160800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.620804,
0,
2.620804
],
[
-1.60477961489629e-16,
2.620804,
2.620804
],
[
2.620804,
2.620804,
3.20955922979258e-16
],
[
0,
0,
0
],
[
2.620804,
2.620804,
2.6208040000000006
]
] | [
[
5.241608,
0,
3.20955922979258e-16
],
[
-3.20955922979258e-16,
5.241608,
3.20955922979258e-16
],
[
0,
0,
5.241608
]
] | [
57,
57,
57,
82,
6
] | [
1,
1,
1
] | -0.428858 | 0 | 0 | 221 | 221 | [
"La",
"Pb",
"C"
] |
mp-1016120 | mp-1016120 | KMnO2 | # generated using pymatgen
data_KMnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94278100
_cell_length_b 6.36011000
_cell_length_c 13.09746000
_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_KMnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94278100
_cell_length_b 6.36011000
_cell_length_c 13.09746000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.20708575,
3.2844307652099998,
8.3502201357
],
[
2.2070857499999996,
6.25573423479,
1.8014901357000006
],
[
0.7356952499999998,
3.07567923479,
4.747239864300001
],
[
0.73569525,
0.10437576520999998,
11.2959698643
],
[
2.20708575,
0.059009100... | [
[
2.942781,
0,
1.8019336661208236e-16
],
[
-3.8944441768625363e-16,
6.36011,
3.8944441768625363e-16
],
[
0,
0,
13.09746
]
] | [
19,
19,
19,
19,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.893963 | 1.7823 | 0.057312 | 62 | 62 | [
"K",
"Mn",
"O"
] |
mp-1079303 | mp-1079303 | GdNiGe3 | # generated using pymatgen
data_GdNiGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.01922665
_cell_length_b 11.01922665
_cell_length_c 4.12776500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 158.34280946
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_GdNiGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14039800
_cell_length_b 21.64602800
_cell_length_c 4.12776500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0638825000000005,
3.381698416095915,
6.660314930012447
],
[
2.0638825,
0.6849740421825992,
3.5810488015005175
],
[
4.127765,
2.4813615338678017,
1.9533477830877664
],
[
4.127765,
1.585310924410713,
8.2880159484252
],
[
4.127765000000001,
2.... | [
[
4.127765,
0,
2.527527097441237e-16
],
[
6.539708088973847e-16,
4.066672458278515,
-0.7778629184870347
],
[
0,
0,
11.01922665
]
] | [
64,
64,
28,
28,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.584412 | 0 | 0 | 65 | 65 | [
"Gd",
"Ge",
"Ni"
] |
mp-1522345 | mp-1522345 | BaNdEuWO6 | # generated using pymatgen
data_BaNdEuWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02948852
_cell_length_b 6.05320251
_cell_length_c 8.59823084
_cell_angle_alpha 90.01451572
_cell_angle_beta 90.38821845
_cell_angle_gamma 90.65347270
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_BaNdEuWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02948852
_cell_length_b 6.05320251
_cell_length_c 8.59823084
_cell_angle_alpha 90.01451572
_cell_angle_beta 90.38821845
_cell_angle_gamma 90.65347270
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.015635492909882,
3.205937441788528,
2.122716812611545
],
[
2.944665852593417,
2.846871042119746,
6.433126832566961
],
[
-0.03452438409287988,
3.026404241954137,
-0.0007667806646948365
],
[
3.0146750568445295,
0,
4.278688603253948
],
[
5.9971041... | [
[
6.029350113689059,
0,
-0.04085363349210308
],
[
-0.06904876818575977,
6.052808483908274,
-0.001533561329389673
],
[
0,
0,
8.59823084
]
] | [
56,
56,
60,
60,
63,
63,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.042562 | 0.199 | 0.047086 | 2 | 2 | [
"Ba",
"Eu",
"Nd",
"O",
"W"
] |
mp-23737 | mp-23737 | KMgH3 | # generated using pymatgen
data_KMgH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02356600
_cell_length_b 4.02356600
_cell_length_c 4.02356600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KMgH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02356600
_cell_length_b 4.02356600
_cell_length_c 4.02356600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
0,
0,
0
],
[
2.011783,
2.011783,
2.0117830000000003
],
[
2.011783,
0,
2.011783
],
[
2.011783,
2.011783,
2.4637236115290593e-16
],
[
-1.2318618057645297e-16,
2.011783,
2.011783
]
] | [
[
4.023566,
0,
2.4637236115290593e-16
],
[
-2.4637236115290593e-16,
4.023566,
2.4637236115290593e-16
],
[
0,
0,
4.023566
]
] | [
19,
12,
1,
1,
1
] | [
1,
1,
1
] | -0.357319 | 2.844 | 0 | 221 | 221 | [
"K",
"Mg",
"H"
] |
mp-1227353 | mp-1227353 | Ce2NiSn2Pt | # generated using pymatgen
data_Ce2NiSn2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57704600
_cell_length_b 7.38146200
_cell_length_c 7.91619100
_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_Ce2NiSn2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57704600
_cell_length_b 7.38146200
_cell_length_c 7.91619100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.288523,
3.573100021568,
4.380582613670001
],
[
2.2885229999999996,
7.263831021568,
3.535608386330001
],
[
-2.317060794203358e-16,
3.7840474426040003,
7.482945782761
],
[
-5.713984137140315e-18,
0.093316442604,
0.433245217239
],
[
-3.58471825427... | [
[
4.577046,
0,
2.802632366725098e-16
],
[
-4.51984190566391e-16,
7.381462,
4.51984190566391e-16
],
[
0,
0,
7.916191
]
] | [
58,
58,
58,
58,
28,
28,
50,
50,
50,
50,
78,
78
] | [
1,
1,
1
] | -0.783641 | 0 | 0.004856 | 26 | 26 | [
"Ce",
"Ni",
"Pt",
"Sn"
] |
mvc-15798 | mvc-15798 | BiF5 | # generated using pymatgen
data_BiF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66086254
_cell_length_b 5.67535656
_cell_length_c 8.23335562
_cell_angle_alpha 98.03781880
_cell_angle_beta 108.07694977
_cell_angle_gamma 110.55918544
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BiF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66086254
_cell_length_b 5.67535656
_cell_length_c 8.23335562
_cell_angle_alpha 98.03781880
_cell_angle_beta 108.07694977
_cell_angle_gamma 110.55918544
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.2259503626548756,
4.904797493061123,
6.455263722156618
],
[
4.4793085351108894,
2.4432018617924345,
2.457029275394556
],
[
4.723859549208725,
0.756686018942191,
1.0733190238076826
],
[
-1.3273808872857702,
4.136503136273956,
4.60623591126892
],
[
... | [
[
5.6086616611852715,
0,
-0.7669935248264549
],
[
-2.251195094029939,
4.906313543946203,
-1.7521073426707168
],
[
0,
0,
8.21503366417848
]
] | [
83,
83,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.12344 | 1.7609 | 0.005904 | 2 | 2 | [
"Bi",
"F"
] |
mp-1207143 | mp-1207143 | LaCd2Cu | # generated using pymatgen
data_LaCd2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05825866
_cell_length_b 5.05825866
_cell_length_c 5.05825866
_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_LaCd2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15345800
_cell_length_b 7.15345800
_cell_length_c 7.15345800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
4.380580498472632,
3.097538176003545,
7.587387990000001
],
[
2.920386998981755,
2.0650254506690304,
5.05825866
],
[
1.4601934994908774,
1.032512725334515,
2.52912933
]
] | [
[
4.380580498472633,
0,
2.5291293300000004
],
[
1.4601934994908765,
4.13005090133806,
2.5291293300000013
],
[
0,
0,
5.058258659999999
]
] | [
57,
48,
48,
29
] | [
1,
1,
1
] | -0.20816 | 0 | 0.076967 | 216 | 216 | [
"Cd",
"Cu",
"La"
] |
mp-1078614 | mp-1078614 | LaCdPd | # generated using pymatgen
data_LaCdPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84318076
_cell_length_b 7.84318076
_cell_length_c 4.13386800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000638
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaCdPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84318076
_cell_length_b 7.84318076
_cell_length_c 4.13386800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.066934000000001,
4.0183799046509705,
-2.320012421353321
],
[
2.0669340000000007,
2.774013443305369,
1.6015778200839728
],
[
2.0669340000000025,
6.79239334795634,
0.7184361139626521
],
[
6.461498269515256e-16,
1.6877059751667116,
6.868783386210853
],
... | [
[
4.133868,
0,
2.531264107148835e-16
],
[
2.600514456278527e-15,
6.79239334795634,
-3.921589623653348
],
[
0,
0,
7.84318076
]
] | [
57,
57,
57,
48,
48,
48,
46,
46,
46
] | [
1,
1,
1
] | -0.692878 | 0 | 0 | 189 | 189 | [
"Cd",
"La",
"Pd"
] |
mp-774472 | mp-774472 | PrSO | # generated using pymatgen
data_PrSO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21248689
_cell_length_b 7.21248689
_cell_length_c 5.90239600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 131.64818440
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_PrSO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90759600
_cell_length_b 13.15979400
_cell_length_c 5.90239600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
1.3648808032407724e-15,
3.5649897143632647,
0.7289042024531326
],
[
6.985090501033033e-16,
1.8244652376202035,
4.064189001205937
],
[
2.951198000000002,
4.519192713611938,
2.854492158035469
],
[
2.9511980000000007,
0.8702622383715302,
1.9386010456235996
... | [
[
5.902396,
0,
3.6141751843500707e-16
],
[
2.0633898533440755e-15,
5.389454951983469,
-2.4193936863409324
],
[
0,
0,
7.21248689
]
] | [
59,
59,
59,
59,
16,
16,
16,
16,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.923279 | 1.4401 | 0 | 64 | 64 | [
"O",
"Pr",
"S"
] |
mp-605 | mp-605 | ZrTe5 | # generated using pymatgen
data_ZrTe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18496774
_cell_length_b 8.18496774
_cell_length_c 13.83963200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.33276817
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrTe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05266400
_cell_length_b 15.86035000
_cell_length_c 13.83963200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.3369201830967271e-15,
4.972425909596436,
3.459907999999999
],
[
2.0263319997081206,
2.9577490904776207,
10.379724000000001
],
[
2.0263319997081206,
2.7355297266255456,
3.4599079999999995
],
[
-1.0132562805788832e-15,
5.194645273448511,
10.379724000000... | [
[
4.052663999416243,
0,
1.1480262763895177e-15
],
[
-2.0263319997081237,
7.9301750000740565,
5.011847271957672e-16
],
[
0,
0,
13.839632
]
] | [
40,
40,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.868972 | 0.0777 | 0 | 63 | 63 | [
"Zr",
"Te"
] |
mp-26630 | mp-26630 | TiP2O7 | # generated using pymatgen
data_TiP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.13222500
_cell_length_b 4.91680000
_cell_length_c 7.03485598
_cell_angle_alpha 74.21092147
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91680000
_cell_length_b 8.13222500
_cell_length_c 7.03485598
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.78907853
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.3610126029760012,
4.926601608490394,
3.6675846816500006
],
[
3.3636506030969167,
1.8428283894902837,
7.73369718165
],
[
0.9393017816156645,
3.45229421866018,
1.0742181291500008
],
[
1.0035252694628989,
0.7221289450345887,
5.81689922025
],
[
1.... | [
[
4.9168,
0,
3.0106716910238535e-16
],
[
-1.9141619998790846,
6.7694299979806765,
4.307606929184808e-16
],
[
0,
0,
8.132225
]
] | [
22,
22,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.955065 | 2.7356 | 0.0065 | 4 | 4 | [
"O",
"P",
"Ti"
] |
mp-555669 | mp-555669 | RbZrMnF7 | # generated using pymatgen
data_RbZrMnF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54375529
_cell_length_b 6.54375529
_cell_length_c 8.42406300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 117.66157145
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_RbZrMnF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77366800
_cell_length_b 11.19823000
_cell_length_c 8.42406300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7529146533326931,
2.897919038516406,
4.2120315
],
[
1.7529146533326931,
2.897919038516406,
4.00689448515103e-16
],
[
-1.1909515194053604,
4.6786265334658905,
6.31804725
],
[
4.696780826070747,
1.1172115435669216,
2.1060157500000005
],
[
4.73490... | [
[
6.54375529,
0,
4.00689448515103e-16
],
[
-3.0379259833346137,
5.795838077032812,
4.00689448515103e-16
],
[
0,
0,
8.424063
]
] | [
37,
37,
40,
40,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.572043 | 2.3454 | 0 | 63 | 63 | [
"F",
"Mn",
"Rb",
"Zr"
] |
mp-1209849 | mp-1209849 | NdP2 | # generated using pymatgen
data_NdP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58401300
_cell_length_b 4.02650300
_cell_length_c 10.14703799
_cell_angle_alpha 74.36465559
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NdP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02650300
_cell_length_b 6.58401300
_cell_length_c 10.14703799
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.63534441
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.103952954870928,
4.503636076338,
3.124993891903129
],
[
0.8878228269656102,
2.0803769236619996,
6.203891683450795
],
[
2.883710717883879,
1.211629576338,
1.0117628939201817
],
[
1.108065063952659,
5.372383423662,
8.317122681433743
],
[
0.792938... | [
[
3.9917757818365383,
0,
-0.5276860018536513
],
[
-4.031545222997281e-16,
6.584013,
4.031545222997281e-16
],
[
0,
0,
9.856571577207575
]
] | [
60,
60,
60,
60,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -1.030418 | 0 | 0.003188 | 14 | 14 | [
"Nd",
"P"
] |
mp-1072437 | mp-1072437 | YSiNi4 | # generated using pymatgen
data_YSiNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84285204
_cell_length_b 4.84285204
_cell_length_c 3.94360800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 116.38596618
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YSiNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10494599
_cell_length_b 8.23118399
_cell_length_c 3.94360800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.9718039999999997,
2.169163408630877,
1.345306102430441
],
[
3.943608,
2.857473664803992,
0.23547881570461818
],
[
-9.067610365823323e-17,
1.4808531524577615,
2.455133389156263
],
[
1.971804,
0,
2.42142602
],
[
1.971... | [
[
3.943608,
0,
2.4147634571459473e-16
],
[
-2.6564590252073658e-16,
4.338326817261754,
-2.152239835139119
],
[
0,
0,
4.84285204
]
] | [
39,
14,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.603603 | 0 | 0 | 65 | 65 | [
"Ni",
"Si",
"Y"
] |
mp-999306 | mp-999306 | PrAu | # generated using pymatgen
data_PrAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05451448
_cell_length_b 6.05451448
_cell_length_c 4.84509700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 142.12268492
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_PrAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93005400
_cell_length_b 11.45352600
_cell_length_c 4.84509700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
3.204582390385742,
3.63382275,
3.284738295532281
],
[
0.5127244096176709,
1.21127425,
1.4942548770071045
],
[
2.1754125470435968,
3.63382275,
0.2853842003578786
],
[
1.5418942529598156,
1.21127425,
4.493608972181507
]
] | [
[
3.7173068000034117,
0,
-1.2755213074606144
],
[
7.791510225580322e-16,
4.845097,
2.966766266304222e-16
],
[
0,
0,
6.05451448
]
] | [
59,
59,
79,
79
] | [
1,
1,
1
] | -0.787785 | 0 | 0.00593 | 63 | 63 | [
"Au",
"Pr"
] |
mp-541175 | mp-541175 | Sc7CoI12 | # generated using pymatgen
data_Sc7CoI12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.43376476
_cell_length_b 9.43376476
_cell_length_c 9.43376521
_cell_angle_alpha 107.28977280
_cell_angle_beta 107.28977280
_cell_angle_gamma 107.28977056
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sc7CoI12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.19512429
_cell_length_b 15.19512429
_cell_length_c 10.40614570
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.5991611928144907,
4.0812103561540445,
1.9131257744043788
],
[
0.7070919066519809,
0.18449519536030007,
2.3213077682377583
],
[
-0.8589822816976533,
2.2769317449604785,
-0.014761764179701655
],
[
2.1772347513225103,
0.7187746055051379,
-0.81578100686892... | [
[
9.007489393938037,
0,
-2.8037568305956215
],
[
-3.809167008309056,
8.162420712308089,
-2.803756830595622
],
[
0,
0,
9.43376521
]
] | [
21,
21,
21,
21,
21,
21,
21,
27,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.358512 | 0.5432 | 0 | 148 | 148 | [
"Co",
"I",
"Sc"
] |
mp-29993 | mp-29993 | TaAgF6 | # generated using pymatgen
data_TaAgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11829800
_cell_length_b 5.11829800
_cell_length_c 9.70782700
_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_TaAgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11829800
_cell_length_b 5.11829800
_cell_length_c 9.70782700
_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,
0,
4.8539135
],
[
2.559149,
2.559149,
2.4269567500000004
],
[
2.559149,
2.559149,
7.28087025
],
[
4.145038280406,
0.973259719594,
8.354934521453
],
[
0.9732597195939998,
4.145038280406,
8.354934521453
],
... | [
[
5.118298,
0,
3.13405363139115e-16
],
[
-3.13405363139115e-16,
5.118298,
3.13405363139115e-16
],
[
0,
0,
9.707827
]
] | [
73,
73,
47,
47,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.0572 | 3.5784 | 0 | 132 | 132 | [
"Ag",
"F",
"Ta"
] |
mp-1224496 | mp-1224496 | Hf4ZnGa11 | # generated using pymatgen
data_Hf4ZnGa11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96525800
_cell_length_b 3.96525800
_cell_length_c 17.42965400
_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_Hf4ZnGa11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96525800
_cell_length_b 3.96525800
_cell_length_c 17.42965400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.9826289999999998,
1.982629,
6.652898931799999
],
[
0,
0,
15.376806781534
],
[
0,
0,
2.058825589788
],
[
1.9826289999999998,
1.982629,
10.797269770958001
],
[
1.9826289999999998,
1.982629,
2.224494451058
],
[
1.982629,
0,
... | [
[
3.965258,
0,
2.4280202587467177e-16
],
[
-2.4280202587467177e-16,
3.965258,
2.4280202587467177e-16
],
[
0,
0,
17.429654
]
] | [
72,
72,
72,
72,
30,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.368405 | 0 | 0.011612 | 99 | 99 | [
"Ga",
"Hf",
"Zn"
] |
mp-862994 | mp-862994 | Pm2CdGe | # generated using pymatgen
data_Pm2CdGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28000452
_cell_length_b 5.28000452
_cell_length_c 5.28000452
_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_Pm2CdGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46705400
_cell_length_b 7.46705400
_cell_length_c 7.46705400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.572618046416661,
3.2333292283972046,
7.92000678
],
[
1.52420601547222,
1.0777764094657336,
2.6400022599999993
],
[
3.0484120309444407,
2.1555528189314694,
5.28000452
],
[
0,
0,
0
]
] | [
[
4.572618046416662,
0,
2.6400022599999997
],
[
1.5242060154722195,
4.31110563786294,
2.6400022599999993
],
[
0,
0,
5.280004519999999
]
] | [
61,
61,
48,
32
] | [
1,
1,
1
] | -0.490203 | 0 | 0 | 225 | 225 | [
"Pm",
"Cd",
"Ge"
] |
mp-573710 | mp-573710 | CsTbZnSe3 | # generated using pymatgen
data_CsTbZnSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36413455
_cell_length_b 8.36413455
_cell_length_c 11.04530600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.98188683
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_CsTbZnSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19098400
_cell_length_b 16.19477200
_cell_length_c 11.04530600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-7.18443533516555e-16,
4.174753105730746,
8.283979500000001
],
[
2.09549200006679,
3.922632895205591,
2.7613265
],
[
0,
0,
5.522653
],
[
0,
0,
0
],
[
2.0954920000667907,
0.6316446923890402,
8.283979500000001
],
[
-1.22957264818391... | [
[
4.1909840001335805,
0,
1.1872091436088564e-15
],
[
-2.0954920000667916,
8.097386000936337,
5.121555302147644e-16
],
[
0,
0,
11.045306
]
] | [
55,
55,
65,
65,
30,
30,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.65011 | 2.0994 | 0 | 63 | 63 | [
"Cs",
"Se",
"Tb",
"Zn"
] |
mp-1208481 | mp-1208481 | Sr2YbCu2(BiO4)2 | # generated using pymatgen
data_Sr2YbCu2(BiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.91360655
_cell_length_b 15.91360655
_cell_length_c 15.91360655
_cell_angle_alpha 166.54391827
_cell_angle_beta 166.54391827
_cell_angle_gamma 19.07402662
_symmetry_Int_Tables_number 1
_chemical_formula... | # generated using pymatgen
data_Sr2YbCu2(BiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72877400
_cell_length_b 3.72877400
_cell_length_c 31.38732200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_str... | [
[
0.3955187822522554,
0.4010619501207442,
3.3527295161826434
],
[
3.256041779555946,
3.301674975704342,
11.687174677321424
],
[
0,
0,
0
],
[
1.6607626075554267,
1.6840380784975817,
14.077935267742344
],
[
1.9907979542527747,
2.0186988473275047,... | [
[
3.7030955424314715,
0,
-0.43685117808807944
],
[
-0.051534980623269847,
3.702736925825086,
-0.43685117840785176
],
[
0,
0,
15.91360655
]
] | [
38,
38,
70,
29,
29,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.109151 | 0 | 0.039936 | 139 | 139 | [
"Bi",
"Cu",
"O",
"Sr",
"Yb"
] |
mp-1072944 | mp-1072944 | ScCu4Sn | # generated using pymatgen
data_ScCu4Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02390600
_cell_length_b 5.02390600
_cell_length_c 5.02390600
_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_ScCu4Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10487600
_cell_length_b 7.10487600
_cell_length_c 7.10487600
_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
],
[
2.9005534814833753,
3.5961677884077288,
5.023905999999999
],
[
2.1721548889993443,
1.5359454517989488,
3.7622826296559992
],
[
2.1721548889993443,
1.5359454517989488,
6.2855293703439985
],
[
4.357350666451438,
1.5359454517989488,... | [
[
4.350830222225064,
0,
2.5119529999999997
],
[
1.4502767407416879,
4.102002071902287,
2.511953
],
[
0,
0,
5.023905999999999
]
] | [
21,
29,
29,
29,
29,
50
] | [
1,
1,
1
] | -0.205193 | 0 | 0.065219 | 216 | 216 | [
"Cu",
"Sc",
"Sn"
] |
mp-1225434 | mp-1225434 | Eu3DySb3 | # generated using pymatgen
data_Eu3DySb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.29060362
_cell_length_b 8.29060362
_cell_length_c 8.37348453
_cell_angle_alpha 70.54781671
_cell_angle_beta 70.54781671
_cell_angle_gamma 108.98531401
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Eu3DySb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.63048600
_cell_length_b 13.49778400
_cell_length_c 8.37348453
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.98587252
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-2.4692626896877155,
4.38787638201964,
2.3915741880115036
],
[
1.9998835322382493,
3.4173165064925133,
-1.538401501172284
],
[
-0.4996048684644747,
5.809769793706701,
-0.36390582594731424
],
[
5.03494943407072,
0.001253363679155141,
6.578316453011503
]... | [
[
7.817373845611389,
0,
-2.760937257872427
],
[
-3.835527532632021,
6.811759125840455,
-2.760937257872427
],
[
0,
0,
8.37348453
]
] | [
63,
63,
63,
63,
63,
63,
66,
66,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -1.157809 | 0 | 0 | 9 | 9 | [
"Dy",
"Eu",
"Sb"
] |
mp-1518012 | mp-1518012 | Sr2DyFeO6 | # generated using pymatgen
data_Sr2DyFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74996846
_cell_length_b 5.74996846
_cell_length_c 5.74996846
_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_Sr2DyFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.13168338
_cell_length_b 8.13168338
_cell_length_c 8.13168338
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.979618757319287,
3.521122191024198,
8.62495269
],
[
1.6598729191064294,
1.1737073970080671,
2.8749842300000017
],
[
0,
0,
0
],
[
3.3197458382128584,
2.347414794016133,
5.749968460000001
],
[
2.551720580299893,
3.433566530001741,
4.41970... | [
[
4.979618757319287,
0,
2.8749842300000004
],
[
1.659872919106429,
4.694829588032262,
2.8749842300000004
],
[
0,
0,
5.74996846
]
] | [
38,
38,
66,
26,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.692132 | 0.2219 | 0.077152 | 225 | 225 | [
"Dy",
"Fe",
"O",
"Sr"
] |
mp-1076988 | mp-1076988 | GdZn2 | # generated using pymatgen
data_GdZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70916647
_cell_length_b 5.70916647
_cell_length_c 5.70916647
_cell_angle_alpha 133.02129089
_cell_angle_beta 101.88039204
_cell_angle_gamma 96.42258296
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55110400
_cell_length_b 7.19504800
_cell_length_c 7.60901200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | [
[
2.513624894446072,
1.4634378823799516,
5.634452945112374
],
[
3.630709358300389,
3.764451626673958,
3.0640286555145866
],
[
4.879599818229363,
3.7121465921358743,
5.899483712594082
],
[
1.2647344345170974,
1.515742916918036,
2.7989978880328765
],
[
... | [
[
4.173972880315804,
0,
1.8139729992203606
],
[
1.9703613724306568,
5.22788950905391,
1.175342131181177
],
[
0,
0,
5.709166470225422
]
] | [
64,
64,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.390333 | 0 | 0 | 74 | 74 | [
"Gd",
"Zn"
] |
mp-1208170 | mp-1208170 | TiVP | # generated using pymatgen
data_TiVP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34700700
_cell_length_b 6.36309100
_cell_length_c 7.64552300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | # generated using pymatgen
data_TiVP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34700700
_cell_length_b 6.36309100
_cell_length_c 7.64552300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | [
[
0.8367517499999998,
3.4475926978010003,
1.2792259717910002
],
[
2.51025525,
2.915498302199,
6.366297028209
],
[
2.5102552499999997,
6.097043802199,
5.101987471791001
],
[
0.83675175,
0.266047197801,
2.543535528209
],
[
0.8367517499999998,
4.0... | [
[
3.347007,
0,
2.0494507046368927e-16
],
[
-3.8962695129166654e-16,
6.363091,
3.8962695129166654e-16
],
[
0,
0,
7.645523
]
] | [
22,
22,
22,
22,
23,
23,
23,
23,
15,
15,
15,
15
] | [
1,
1,
1
] | -1.080146 | 0 | 0 | 62 | 62 | [
"P",
"Ti",
"V"
] |
mp-752809 | mp-752809 | V6O7F5 | # generated using pymatgen
data_V6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68149400
_cell_length_b 5.61602088
_cell_length_c 7.80288040
_cell_angle_alpha 86.38536456
_cell_angle_beta 89.46263127
_cell_angle_gamma 88.94065521
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68149400
_cell_length_b 5.61602088
_cell_length_c 7.80288040
_cell_angle_alpha 86.38536456
_cell_angle_beta 89.46263127
_cell_angle_gamma 88.94065521
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.461874169289676,
0.9105573865383034,
2.68837713581718
],
[
2.229221204309248,
2.6844364873305064,
7.8826883958075005
],
[
2.538218728682778,
4.617378029945051,
5.481938015894867
],
[
4.72942669882757,
3.801757115606307,
2.797054344245357
],
[
4... | [
[
4.681288102625482,
0,
0.04390640332702358
],
[
0.1005127499357075,
5.603947358453417,
0.3540645638570698
],
[
0,
0,
7.8028804
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.758624 | 0.7689 | 0.028608 | 1 | 1 | [
"F",
"O",
"V"
] |
mp-1095284 | mp-1095284 | BaGe5 | # generated using pymatgen
data_BaGe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.53668023
_cell_length_b 8.53668023
_cell_length_c 8.53668023
_cell_angle_alpha 147.01321822
_cell_angle_beta 119.78266500
_cell_angle_gamma 70.39659295
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaGe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84720800
_cell_length_b 8.56470800
_cell_length_c 13.95170200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.854431003234905,
2.065555947470343,
9.2148117221509
],
[
1.0654431745443274,
5.233537821418593,
4.938280174941271
],
[
3.9859529039106354,
3.943452194142551,
3.6113068305128913
],
[
1.9339212738685962,
3.355641574746384,
10.54178506657928
],
[
... | [
[
4.6477574608690855,
0,
1.3761453370565533
],
[
1.2721167169101466,
7.299093768888935,
4.240266331351999
],
[
0,
0,
8.536680228683617
]
] | [
56,
56,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.207822 | 0 | 0.057307 | 74 | 74 | [
"Ba",
"Ge"
] |
mp-1105463 | mp-1105463 | Cu5(AsO5)2 | # generated using pymatgen
data_Cu5(AsO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21785812
_cell_length_b 6.33067572
_cell_length_c 6.38287379
_cell_angle_alpha 100.39793838
_cell_angle_beta 95.45372240
_cell_angle_gamma 94.65111702
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Cu5(AsO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21785812
_cell_length_b 6.33067572
_cell_length_c 6.38287379
_cell_angle_alpha 100.39793838
_cell_angle_beta 95.45372240
_cell_angle_gamma 94.65111702
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
3.191436895
],
[
4.247176622848305,
2.1001663574010765,
0.967113628272487
],
[
0.32229747625692695,
4.095124289044219,
3.7772617089361264
],
[
1.2357188017304772,
0.7633961040362822,
0.046563762944873376
],
[
3.3337552973747546,
5.43189... | [
[
5.194238378781109,
0,
-0.49591433216567044
],
[
-0.6247642796758771,
6.1952906464452955,
-1.1425841206257152
],
[
0,
0,
6.38287379
]
] | [
29,
29,
29,
29,
29,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.205552 | 0.1322 | 0.017605 | 2 | 2 | [
"As",
"Cu",
"O"
] |
mp-569424 | mp-569424 | Cr2B | # generated using pymatgen
data_Cr2B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.17092215
_cell_length_b 7.59844825
_cell_length_c 4.23370621
_cell_angle_alpha 82.05176819
_cell_angle_beta 67.07332377
_cell_angle_gamma 30.87490804
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr... | # generated using pymatgen
data_Cr2B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21822600
_cell_length_b 7.34191000
_cell_length_c 14.59973399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
4.389024316460569,
1.8354775001306332,
3.805235274809916
],
[
5.742152380052767,
3.6709550002612663,
2.9211375916348876
],
[
2.026235339711864,
0.6201124024641329,
4.384653873931909
],
[
2.3627889746604467,
3.6709550002612663,
7.0190296512269095
],
[... | [
[
4.052470680478426,
0,
1.170859497096851
],
[
2.026235337117393,
3.670955000261267,
0.5854297472856824
],
[
0,
0,
7.598448251193582
]
] | [
24,
24,
24,
24,
24,
24,
24,
24,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.371807 | 0 | 0 | 70 | 70 | [
"B",
"Cr"
] |
mp-13118 | mp-13118 | CeZn3Pd2 | # generated using pymatgen
data_CeZn3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33280063
_cell_length_b 5.33280063
_cell_length_c 4.39119500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000781
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CeZn3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33280063
_cell_length_b 5.33280063
_cell_length_c 4.39119500
_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
],
[
2.1955975000000016,
4.618340455440018,
6.295270043032986e-7
],
[
2.1955975000000008,
2.309170227720009,
3.9996007872635024
],
[
2.1955975000000008,
2.309170227720009,
1.3332004722635025
],
[
1.1787755805790458e-15,
3.078893636960... | [
[
4.391195,
0,
2.6888314505909305e-16
],
[
1.7681633708685685e-15,
4.618340455440018,
-2.666399685472996
],
[
0,
0,
5.33280063
]
] | [
58,
30,
30,
30,
46,
46
] | [
1,
1,
1
] | -0.572543 | 0 | 0 | 191 | 191 | [
"Ce",
"Zn",
"Pd"
] |
mp-20694 | mp-20694 | K2Pb2O3 | # generated using pymatgen
data_K2Pb2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46189312
_cell_length_b 7.46189312
_cell_length_c 7.46189312
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_K2Pb2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.61625200
_cell_length_b 8.61625200
_cell_length_c 8.61625200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9251028274396806,
3.3343759061808482,
-2.369693296801822
],
[
6.702504798450077,
3.423422249738936e-17,
-2.369693297550702
],
[
5.276355226664719,
3.046305109779645,
-0.35281323132693254
],
[
0.16631775188477432,
5.804539423158088,
0.11760441014054202
... | [
[
7.0351403022196255,
0,
-2.4872977077694576
],
[
-3.5175701511098127,
6.092610219559291,
-2.4872977061152715
],
[
0,
0,
7.46189312
]
] | [
19,
19,
19,
19,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.567401 | 1.9853 | 0 | 199 | 199 | [
"K",
"O",
"Pb"
] |
mp-1275 | mp-1275 | SiMo3 | # generated using pymatgen
data_SiMo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91941000
_cell_length_b 4.91941000
_cell_length_c 4.91941000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SiMo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91941000
_cell_length_b 4.91941000
_cell_length_c 4.91941000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
2.459705,
2.459705,
2.4597050000000005
],
[
0,
0,
0
],
[
-1.50613492754837e-16,
2.459705,
1.2298525000000002
],
[
-1.50613492754837e-16,
2.459705,
3.6895575000000003
],
[
2.4597049999999996,
3.6895575000000003,
3.7653373188709254e-16
],... | [
[
4.91941,
0,
3.01226985509674e-16
],
[
-3.01226985509674e-16,
4.91941,
3.01226985509674e-16
],
[
0,
0,
4.91941
]
] | [
14,
14,
42,
42,
42,
42,
42,
42
] | [
1,
1,
1
] | -0.314513 | 0 | 0 | 223 | 223 | [
"Si",
"Mo"
] |
mp-1228491 | mp-1228491 | Al2S3 | # generated using pymatgen
data_Al2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54871308
_cell_length_b 6.54871308
_cell_length_c 7.05965676
_cell_angle_alpha 63.09732511
_cell_angle_beta 63.09732511
_cell_angle_gamma 59.56298325
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | # generated using pymatgen
data_Al2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.36759600
_cell_length_b 6.50540800
_cell_length_c 7.05965676
_cell_angle_alpha 90.00000000
_cell_angle_beta 121.42154701
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.610340497563233,
4.037192645284788,
1.0438263793330063
],
[
-0.44178225723045134,
2.4988532631074807,
2.085441369039524
],
[
-2.610340497563233,
4.037192645284788,
4.573654759333005
],
[
0.4417822572304513,
2.4988532631074793,
-1.4443870109604762
],
... | [
[
6.505407999270377,
0,
3.9834135417270267e-16
],
[
-3.2527039996351883,
4.850296320444024,
-2.963137745500113
],
[
0,
0,
7.05965676
]
] | [
13,
13,
13,
13,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.35155 | 3.0595 | 0.006794 | 9 | 9 | [
"Al",
"S"
] |
mp-862791 | mp-862791 | GaCuPt2 | # generated using pymatgen
data_GaCuPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32932491
_cell_length_b 4.32932491
_cell_length_c 4.32932491
_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_GaCuPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12259000
_cell_length_b 6.12259000
_cell_length_c 6.12259000
_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
],
[
2.4995369021978524,
1.767439493370118,
4.32932491
],
[
3.749305353296778,
2.6511592400551773,
6.493987365
],
[
1.2497684510989264,
0.8837197466850595,
2.1646624550000007
]
] | [
[
3.749305353296779,
0,
2.1646624549999998
],
[
1.2497684510989258,
3.534878986740236,
2.1646624549999998
],
[
0,
0,
4.32932491
]
] | [
31,
29,
78,
78
] | [
1,
1,
1
] | -0.426884 | 0 | 0.048814 | 225 | 225 | [
"Ga",
"Cu",
"Pt"
] |
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