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-1174001 | mp-1174001 | Li5Mn(CoO4)2 | # generated using pymatgen
data_Li5Mn(CoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90796400
_cell_length_b 4.97136800
_cell_length_c 5.07106476
_cell_angle_alpha 71.59213750
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li5Mn(CoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97136800
_cell_length_b 5.90796400
_cell_length_c 5.07106476
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.40786250
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.6850154995721314,
2.4057960018362006,
5.907964
],
[
-0.8006685004278689,
2.405796001836201,
1.5360942718560002
],
[
1.6850154995721311,
2.4057960018362006,
2.9539820000000003
],
[
-0.8006685004278687,
2.4057960018362006,
4.3718697281439995
],
[
... | [
[
4.971368,
0,
3.0440849542917896e-16
],
[
-1.6013370008557377,
4.811592003672402,
3.10513161330147e-16
],
[
0,
0,
5.907964
]
] | [
3,
3,
3,
3,
3,
25,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.848015 | 0 | 0.075471 | 10 | 10 | [
"Co",
"Li",
"Mn",
"O"
] |
mp-20084 | mp-20084 | GdRh2 | # generated using pymatgen
data_GdRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37229610
_cell_length_b 5.37229610
_cell_length_c 5.37229610
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | # generated using pymatgen
data_GdRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59757401
_cell_length_b 7.59757401
_cell_length_c 7.59757401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | [
[
0,
0,
0
],
[
4.6525448992520655,
3.289846048036018,
8.05844415
],
[
4.6525448992520655,
1.6449230240180104,
5.372296100000002
],
[
2.3262724496260327,
1.6449230240180097,
6.715370125000001
],
[
2.3262724496260327,
1.6449230240180097,
4.02... | [
[
4.652544899252065,
0,
2.6861480500000003
],
[
1.5508482997506883,
4.386461397381357,
2.6861480500000003
],
[
0,
0,
5.3722961
]
] | [
64,
64,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.728802 | 0 | 0 | 227 | 227 | [
"Gd",
"Rh"
] |
mp-19785 | mp-19785 | HoFeO3 | # generated using pymatgen
data_HoFeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31299900
_cell_length_b 5.63902800
_cell_length_c 7.70051500
_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_HoFeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31299900
_cell_length_b 5.63902800
_cell_length_c 7.70051500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.10458107231599967,
5.245942636176,
5.77538625
],
[
2.761080572316,
3.212599363824,
1.9251287500000005
],
[
2.551918427684,
2.426428636176,
5.77538625
],
[
5.208417927684,
0.393085363824,
1.9251287500000005
],
[
-1.7264543976255751e-16,
2.81... | [
[
5.312999,
0,
3.2532736096115437e-16
],
[
-3.4529087952511503e-16,
5.639028,
3.4529087952511503e-16
],
[
0,
0,
7.700515
]
] | [
67,
67,
67,
67,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.858116 | 1.5029 | 0.012266 | 62 | 62 | [
"Fe",
"Ho",
"O"
] |
mp-31460 | mp-31460 | NbCoSb | # generated using pymatgen
data_NbCoSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23193368
_cell_length_b 4.23193368
_cell_length_c 4.23193368
_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_NbCoSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98485801
_cell_length_b 5.98485801
_cell_length_c 5.98485801
_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
],
[
1.221654024670322,
0.863839845108223,
2.1159668400000013
],
[
2.4433080493406445,
1.7276796902164444,
4.23193368
]
] | [
[
3.664962074010966,
0,
2.1159668399999996
],
[
1.221654024670321,
3.455359380432889,
2.11596684
],
[
0,
0,
4.231933679999999
]
] | [
41,
27,
51
] | [
1,
1,
1
] | -0.273354 | 0 | 0.020579 | 216 | 216 | [
"Nb",
"Co",
"Sb"
] |
mp-861507 | mp-861507 | ScAlIr2 | # generated using pymatgen
data_ScAlIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41843309
_cell_length_b 4.41843309
_cell_length_c 4.41843309
_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_ScAlIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24860800
_cell_length_b 6.24860800
_cell_length_c 6.24860800
_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
],
[
2.5509835339078495,
1.803817755521464,
4.418433089999998
],
[
3.8264753008617745,
2.705726633282196,
6.627649634999998
],
[
1.2754917669539247,
0.901908877760732,
2.2092165449999994
]
] | [
[
3.826475300861775,
0,
2.2092165449999994
],
[
1.2754917669539243,
3.607635511042928,
2.2092165449999994
],
[
0,
0,
4.41843309
]
] | [
21,
13,
77,
77
] | [
1,
1,
1
] | -1.009157 | 0 | 0 | 225 | 225 | [
"Sc",
"Al",
"Ir"
] |
mp-1217052 | mp-1217052 | Ti6P2O | # generated using pymatgen
data_Ti6P2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18558525
_cell_length_b 5.18558525
_cell_length_c 7.73342082
_cell_angle_alpha 88.72366209
_cell_angle_beta 88.72366209
_cell_angle_gamma 37.02173364
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti6P2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.83460200
_cell_length_b 3.29268600
_cell_length_c 7.73342082
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.34598643
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-3.0838849863333933e-15,
4.372899514984519,
5.769131563416197
],
[
1.6463429997164087,
0.5430446928642177,
1.8487831631480007
],
[
-1.1019705104499532e-15,
1.3495741633807132,
4.20199774060299
],
[
1.6463429997164072,
3.566370044468023,
3.415916985961209... | [
[
3.2926859994328184,
0,
2.0161886849013523e-16
],
[
-1.6463429997164118,
4.915944207848736,
-0.11550609343580212
],
[
0,
0,
7.73342082
]
] | [
22,
22,
22,
22,
22,
22,
15,
15,
8
] | [
1,
1,
1
] | -1.389271 | 0 | 0 | 12 | 12 | [
"O",
"P",
"Ti"
] |
mp-20545 | mp-20545 | Cu3AsS4 | # generated using pymatgen
data_Cu3AsS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30862000
_cell_length_b 5.30862000
_cell_length_c 5.30862000
_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_Cu3AsS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30862000
_cell_length_b 5.30862000
_cell_length_c 5.30862000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.6252961227224057e-16,
2.65431,
2.65431
],
[
2.65431,
2.65431,
3.2505922454448114e-16
],
[
2.65431,
0,
2.65431
],
[
0,
0,
0
],
[
1.3553756239199999,
3.9532443760800002,
3.9532443760800007
],
[
3.95324437608,
3.95324437608000... | [
[
5.30862,
0,
3.2505922454448114e-16
],
[
-3.2505922454448114e-16,
5.30862,
3.2505922454448114e-16
],
[
0,
0,
5.30862
]
] | [
29,
29,
29,
33,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.442811 | 0 | 0.003808 | 215 | 215 | [
"Cu",
"As",
"S"
] |
mp-13033 | mp-13033 | MgTe | # generated using pymatgen
data_MgTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60511211
_cell_length_b 4.60511211
_cell_length_c 4.60511211
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | # generated using pymatgen
data_MgTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51261200
_cell_length_b 6.51261200
_cell_length_c 6.51261200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | [
[
0,
0,
0
],
[
1.3293813581784524,
0.9400145731509654,
2.302556055
]
] | [
[
3.9881440745353585,
0,
2.3025560550000006
],
[
1.329381358178453,
3.7600582926038664,
2.3025560550000006
],
[
0,
0,
4.60511211
]
] | [
12,
52
] | [
1,
1,
1
] | -1.085862 | 2.3181 | 0.000774 | 216 | 216 | [
"Mg",
"Te"
] |
mp-1105201 | mp-1105201 | Ba5In4Te4S7 | # generated using pymatgen
data_Ba5In4Te4S7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 20.39703509
_cell_length_b 20.39703509
_cell_length_c 20.39703509
_cell_angle_alpha 167.48533087
_cell_angle_beta 158.89842676
_cell_angle_gamma 24.60714215
_symmetry_Int_Tables_number 1
_chemical_formula_str... | # generated using pymatgen
data_Ba5In4Te4S7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44631400
_cell_length_b 7.46968000
_cell_length_c 39.85712401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.1114683766936433,
4.819364781073221,
-1.1401340910768216
],
[
1.270210403585107,
6.024442751278099,
11.584505027651346
],
[
2.998045563587585,
1.3956652749639729,
6.945579738126627
],
[
1.6482529466180555,
2.874381653261469,
15.032287997615853
],
[... | [
[
4.419824613068395,
0,
-0.48462210582336657
],
[
-0.149970262834414,
7.3418584983664825,
-1.3677507311065265
],
[
0,
0,
20.39703509
]
] | [
56,
56,
56,
56,
56,
49,
49,
49,
49,
52,
52,
52,
52,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.538309 | 1.1338 | 0.002553 | 44 | 44 | [
"Ba",
"In",
"S",
"Te"
] |
mp-1186768 | mp-1186768 | Ta2FeRu | # generated using pymatgen
data_Ta2FeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43496666
_cell_length_b 4.43496666
_cell_length_c 4.43496666
_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_Ta2FeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27199000
_cell_length_b 6.27199000
_cell_length_c 6.27199000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.8407937924970232,
2.715851335813841,
6.652449989999999
],
[
1.2802645974990072,
0.9052837786046131,
2.2174833299999994
],
[
2.560529194998016,
1.8105675572092268,
4.434966659999999
],
[
0,
0,
0
]
] | [
[
3.840793792497023,
0,
2.2174833300000003
],
[
1.2802645974990075,
3.6211351144184554,
2.21748333
],
[
0,
0,
4.434966659999999
]
] | [
73,
73,
26,
44
] | [
1,
1,
1
] | -0.235615 | 0 | 0.019575 | 225 | 225 | [
"Fe",
"Ru",
"Ta"
] |
mp-1206409 | mp-1206409 | K(FeP)2 | # generated using pymatgen
data_K(FeP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84972832
_cell_length_b 6.84972832
_cell_length_c 6.84972832
_cell_angle_alpha 147.73705019
_cell_angle_beta 147.73705019
_cell_angle_gamma 46.27368472
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_K(FeP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80629000
_cell_length_b 3.80629000
_cell_length_c 12.59759600
_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
],
[
2.6658489580196916,
0.9109018371997238,
2.36731538622874
],
[
0.6846995038543198,
2.732705511599172,
2.36731538609368
],
[
1.124869583459576,
1.2232573643902067,
3.889182124988129
],
[
2.225678878414435,
2.420349984408688,
0.... | [
[
3.6564236851023777,
0,
-1.05754877370373
],
[
-0.3058752232283662,
3.6436073487988963,
-1.0575487739738494
],
[
0,
0,
6.84972832
]
] | [
19,
26,
26,
15,
15
] | [
1,
1,
1
] | -0.518339 | 0 | 0 | 139 | 139 | [
"Fe",
"K",
"P"
] |
mp-567259 | mp-567259 | CdI2 | # generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34690511
_cell_length_b 4.34690511
_cell_length_c 7.30020200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998650
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34690511
_cell_length_b 4.34690511
_cell_length_c 7.30020200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
0,
0,
0
],
[
2.1734529984982576,
1.254843332348839,
5.584077814042001
],
[
1.3934443970169959e-15,
2.509686664697679,
1.7161241859580008
]
] | [
[
4.346905996996513,
0,
1.2313782505201508e-15
],
[
-2.1734529984982545,
3.7645299970465183,
2.6617117145793864e-16
],
[
0,
0,
7.300202
]
] | [
48,
53,
53
] | [
1,
1,
1
] | -0.837323 | 2.4036 | 0.001785 | 164 | 164 | [
"Cd",
"I"
] |
mp-1222995 | mp-1222995 | LaMnCuGe2 | # generated using pymatgen
data_LaMnCuGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09064608
_cell_length_b 6.09064608
_cell_length_c 6.09064608
_cell_angle_alpha 139.47570377
_cell_angle_beta 139.47570377
_cell_angle_gamma 58.65023960
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_LaMnCuGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21857600
_cell_length_b 4.21857600
_cell_length_c 10.62031599
_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
],
[
0.584883971202869,
2.9404498954491434,
1.5843628059879098
],
[
2.833309177215962,
0.9801499651497143,
1.5843628061461155
],
[
2.1293155671034336,
2.44228279476201,
-0.32265011558879875
],
[
1.2888775813153983,
1.4783170658368479,... | [
[
3.9575217802225087,
0,
-1.4609602337747822
],
[
-0.5393286318036776,
3.9205998605988577,
-1.4609602340911934
],
[
0,
0,
6.090646080000001
]
] | [
57,
25,
29,
32,
32
] | [
1,
1,
1
] | -0.495044 | 0 | 0.015284 | 119 | 119 | [
"Cu",
"Ge",
"La",
"Mn"
] |
mp-1071078 | mp-1071078 | NiSe2 | # generated using pymatgen
data_NiSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71341300
_cell_length_b 4.90095200
_cell_length_c 5.97545500
_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_NiSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71341300
_cell_length_b 4.90095200
_cell_length_c 5.97545500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
1.8567064999999998,
2.450476,
2.9877275000000005
],
[
0,
0,
0
],
[
1.8567065,
1.423868683608,
5.220952223515
],
[
1.8567064999999998,
3.477083316392,
0.7545027764850003
],
[
-6.286156820003585e-17,
1.026607316392,
2.2332247235150002
],
... | [
[
3.713413,
0,
2.2738096721810853e-16
],
[
-3.0009675897874095e-16,
4.900952,
3.0009675897874095e-16
],
[
0,
0,
5.975455
]
] | [
28,
28,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.55498 | 0 | 0 | 58 | 58 | [
"Ni",
"Se"
] |
mp-2126 | mp-2126 | HfIr3 | # generated using pymatgen
data_HfIr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96803000
_cell_length_b 3.96803000
_cell_length_c 3.96803000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_HfIr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96803000
_cell_length_b 3.96803000
_cell_length_c 3.96803000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
0,
0,
0
],
[
-1.214858809605168e-16,
1.984015,
1.9840150000000003
],
[
1.9840149999999999,
1.984015,
2.429717619210336e-16
],
[
1.984015,
0,
1.9840150000000003
]
] | [
[
3.96803,
0,
2.429717619210336e-16
],
[
-2.429717619210336e-16,
3.96803,
2.429717619210336e-16
],
[
0,
0,
3.96803
]
] | [
72,
77,
77,
77
] | [
1,
1,
1
] | -0.817068 | 0 | 0 | 221 | 221 | [
"Hf",
"Ir"
] |
mp-1220840 | mp-1220840 | Nb3Pb2O7F5 | # generated using pymatgen
data_Nb3Pb2O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.00995956
_cell_length_b 17.00995956
_cell_length_c 17.00995956
_cell_angle_alpha 166.88495912
_cell_angle_beta 166.62531078
_cell_angle_gamma 18.77414383
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Nb3Pb2O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88509600
_cell_length_b 3.96166600
_cell_length_c 33.56435801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.4479644440563046,
1.4965420814901986,
12.59617841282351
],
[
2.3442811499697433,
2.4229292412359356,
3.383485690710666
],
[
1.8866613780411017,
1.9499568220412773,
16.412504754477993
],
[
0.7990226373142157,
0.8258289806165331,
6.9508831772828135
],
... | [
[
3.8596785682927175,
0,
-0.44368038867437526
],
[
-0.053032431932819715,
3.9343549876443933,
-0.46134141122951955
],
[
0,
0,
17.00995956
]
] | [
41,
41,
41,
82,
82,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.88072 | 0 | 0.060843 | 44 | 44 | [
"F",
"Nb",
"O",
"Pb"
] |
mp-1226290 | mp-1226290 | CrFe3As4 | # generated using pymatgen
data_CrFe3As4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45428600
_cell_length_b 5.38382509
_cell_length_c 6.03762642
_cell_angle_alpha 90.07575741
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CrFe3As4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38382509
_cell_length_b 3.45428600
_cell_length_c 6.03762642
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.07575741
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5907145000000003,
2.676033305612542,
4.235599965260259
],
[
2.5907145000000003,
0.018902593367693923,
4.784956960432897
],
[
0.8635714999999999,
2.7061880835824796,
1.8451128537614605
],
[
0.8635715,
0.018514958300056797,
1.2212786666976767
],
[
... | [
[
3.454286,
0,
2.1151401466197572e-16
],
[
-3.296639200132491e-16,
5.383820383849025,
-0.00711857887850735
],
[
0,
0,
6.03762642
]
] | [
24,
26,
26,
26,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.194696 | 0 | 0.005958 | 6 | 6 | [
"As",
"Cr",
"Fe"
] |
mp-1094862 | mp-1094862 | MgZn | # generated using pymatgen
data_MgZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05551100
_cell_length_b 3.05551100
_cell_length_c 3.83287800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | # generated using pymatgen
data_MgZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05551100
_cell_length_b 3.05551100
_cell_length_c 3.83287800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | [
[
0,
0,
0
],
[
1.5277555,
1.5277555,
1.9164390000000002
]
] | [
[
3.055511,
0,
1.8709608829547643e-16
],
[
-1.8709608829547643e-16,
3.055511,
1.8709608829547643e-16
],
[
0,
0,
3.832878
]
] | [
12,
30
] | [
1,
1,
1
] | -0.068092 | 0 | 0.039953 | 123 | 123 | [
"Mg",
"Zn"
] |
mp-1227698 | mp-1227698 | Ca2TlIn | # generated using pymatgen
data_Ca2TlIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89690400
_cell_length_b 3.89690400
_cell_length_c 7.63891400
_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_Ca2TlIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89690400
_cell_length_b 3.89690400
_cell_length_c 7.63891400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
5.737404971464
],
[
0,
0,
1.901509028536
],
[
1.9484519999999999,
1.948452,
3.8194570000000003
],
[
1.9484519999999999,
1.948452,
2.386165505092259e-16
]
] | [
[
3.896904,
0,
2.386165505092259e-16
],
[
-2.386165505092259e-16,
3.896904,
2.386165505092259e-16
],
[
0,
0,
7.638914
]
] | [
20,
20,
81,
49
] | [
1,
1,
1
] | -0.4634 | 0 | 0 | 123 | 123 | [
"Ca",
"In",
"Tl"
] |
mp-22811 | mp-22811 | InCuSe2 | # generated using pymatgen
data_InCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21839105
_cell_length_b 7.21839105
_cell_length_c 7.21839105
_cell_angle_alpha 131.94126056
_cell_angle_beta 131.94126056
_cell_angle_gamma 70.32181527
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_InCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87872800
_cell_length_b 5.87872800
_cell_length_c 11.80261800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1509895069652067,
2.631057517682563,
-2.3938466790912676
],
[
0.541854818011696,
3.9465862765238446,
1.2153488456765706
],
[
0,
0,
0
],
[
3.760124195918718,
1.3155287588412814,
1.2153488461408943
],
[
1.0468954031079858,
4.76560817120325,
... | [
[
5.369258884872228,
0,
-2.3938466786269443
],
[
-1.0672798709418148,
5.2621150353651265,
-2.393846679555591
],
[
0,
0,
7.21839105
]
] | [
49,
49,
29,
29,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.668613 | 0.1986 | 0 | 122 | 122 | [
"In",
"Cu",
"Se"
] |
mp-1227446 | mp-1227446 | Ca2SmYMn4O12 | # generated using pymatgen
data_Ca2SmYMn4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61608000
_cell_length_b 5.40664600
_cell_length_c 5.54239274
_cell_angle_alpha 89.81547114
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ca2SmYMn4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40664600
_cell_length_b 7.61608000
_cell_length_c 5.54239274
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.18452886
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.058848364553292606,
0.25424486357923415,
3.80804
],
[
2.7701785778747756,
2.510469195536588,
3.2285213286637483e-16
],
[
2.6320598652928355,
3.06261058152596,
3.8080400000000005
],
[
5.332666522377796,
5.224149166979104,
6.453899433664624e-16
],
[
... | [
[
5.406645999999999,
0,
3.31061585901142e-16
],
[
0.017849999679388984,
5.542363995797836,
3.3937367643292645e-16
],
[
0,
0,
7.61608
]
] | [
20,
20,
62,
39,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.767706 | 0 | 0.007837 | 6 | 6 | [
"Ca",
"Mn",
"O",
"Sm",
"Y"
] |
mp-1208851 | mp-1208851 | Sr2GdBiO6 | # generated using pymatgen
data_Sr2GdBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97954128
_cell_length_b 6.14159700
_cell_length_c 8.55320450
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00835820
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr2GdBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97954128
_cell_length_b 6.14159700
_cell_length_c 10.43538689
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.95176506
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.07486385602903257,
2.784127176831,
2.156551295609632
],
[
5.904677360347385,
3.3574698231689997,
6.395780920215618
],
[
2.9149067521591756,
5.854925676831,
2.119614812302993
],
[
3.0646344642172414,
0.286671323169,
6.432717403522257
],
[
0,
... | [
[
5.9795412163764174,
0,
-0.0008722841747501814
],
[
-3.7606435538514935e-16,
6.141597,
3.7606435538514935e-16
],
[
0,
0,
8.5532045
]
] | [
38,
38,
38,
38,
64,
64,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.827446 | 1.5339 | 0 | 14 | 14 | [
"Bi",
"Gd",
"O",
"Sr"
] |
mp-1077915 | mp-1077915 | HgAsPd5 | # generated using pymatgen
data_HgAsPd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05978200
_cell_length_b 4.05978200
_cell_length_c 7.16660300
_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_HgAsPd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05978200
_cell_length_b 4.05978200
_cell_length_c 7.16660300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.029891,
2.029891,
2.48589951576802e-16
],
[
0,
0,
3.5833015
],
[
0,
0,
0
],
[
2.029891,
0,
5.068959801709
],
[
-1.24294975788401e-16,
2.029891,
5.068959801709
],
[
2.029891,
0,
2.097643198291
],
[
-1.242949757884... | [
[
4.059782,
0,
2.48589951576802e-16
],
[
-2.48589951576802e-16,
4.059782,
2.48589951576802e-16
],
[
0,
0,
7.166603
]
] | [
80,
33,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.304756 | 0 | 0 | 123 | 123 | [
"As",
"Hg",
"Pd"
] |
mp-754472 | mp-754472 | HoCuO2 | # generated using pymatgen
data_HoCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07645520
_cell_length_b 6.07645520
_cell_length_c 6.07645454
_cell_angle_alpha 33.80122090
_cell_angle_beta 33.80122090
_cell_angle_gamma 33.80122481
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53300170
_cell_length_b 3.53300170
_cell_length_c 17.17158831
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.457293293160904,
1.5061128177956138,
4.065313941702469
],
[
0,
0,
0
],
[
0.5243323283080874,
0.3213713408355926,
4.35073966458035
],
[
4.39025425801372,
2.6908542947556358,
3.779888218824587
]
] | [
[
3.380412981901987,
0,
1.0270866717024685
],
[
1.5341736044198206,
3.012225635591228,
1.0270866717024685
],
[
0,
0,
6.07645454
]
] | [
67,
29,
8,
8
] | [
1,
1,
1
] | -2.75871 | 2.5786 | 0.004017 | 166 | 166 | [
"Cu",
"Ho",
"O"
] |
mp-1173107 | mp-1173107 | TaVO4 | # generated using pymatgen
data_TaVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65096542
_cell_length_b 5.64934674
_cell_length_c 5.64933815
_cell_angle_alpha 73.11142652
_cell_angle_beta 66.78612348
_cell_angle_gamma 108.36804223
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61276025
_cell_length_b 6.72954372
_cell_length_c 3.10972858
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
5.19185034870295,
0.00005188337841736695,
3.42417072516217
],
[
0.04681849397861327,
4.716618881843944,
-0.0681007558832994
],
[
0.023348498153591635,
2.358335382611181,
2.7914247339191336
],
[
2.6193266800800084,
2.3583400992819454,
-1.1474492092144224
... | [
[
5.19197184637438,
0,
-2.226779498559397
],
[
-2.5492889268800063,
4.716670765222362,
-1.7802147041379908
],
[
0,
0,
5.650969280837304
]
] | [
73,
73,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.005707 | 0 | 0.035255 | 65 | 65 | [
"O",
"Ta",
"V"
] |
mp-31056 | mp-31056 | Dy3InN | # generated using pymatgen
data_Dy3InN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81889700
_cell_length_b 4.81889700
_cell_length_c 4.81889700
_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_Dy3InN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81889700
_cell_length_b 4.81889700
_cell_length_c 4.81889700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4094485,
2.4094485,
2.9507233932353916e-16
],
[
-1.4753616966176958e-16,
2.4094485,
2.4094485
],
[
2.4094485,
0,
2.4094485
],
[
0,
0,
0
],
[
2.4094485,
2.4094485,
2.4094485000000003
]
] | [
[
4.818897,
0,
2.9507233932353916e-16
],
[
-2.9507233932353916e-16,
4.818897,
2.9507233932353916e-16
],
[
0,
0,
4.818897
]
] | [
66,
66,
66,
49,
7
] | [
1,
1,
1
] | -1.068911 | 0 | 0 | 221 | 221 | [
"Dy",
"In",
"N"
] |
mp-5840 | mp-5840 | LiScO2 | # generated using pymatgen
data_LiScO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56395960
_cell_length_b 5.56395960
_cell_length_c 5.56395960
_cell_angle_alpha 135.48245604
_cell_angle_beta 135.48245604
_cell_angle_gamma 64.78148926
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiScO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21514800
_cell_length_b 4.21514800
_cell_length_c 9.39657600
_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
],
[
2.7624105754760784,
0.9614800599365483,
1.1853225703233408
],
[
0.4851401258752749,
2.884440179809645,
1.1853225701595336
],
[
1.6237753506756767,
1.9229601198730966,
-1.5966572297585626
],
[
0.8838176758220694,
1.046663347326686... | [
[
3.90104580027648,
0,
-1.5966572295947554
],
[
-0.6534950989251268,
3.845920239746193,
-1.5966572299223698
],
[
0,
0,
5.5639596
]
] | [
3,
3,
21,
21,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.344621 | 3.9435 | 0 | 141 | 141 | [
"Li",
"Sc",
"O"
] |
mp-7469 | mp-7469 | NaCuO | # generated using pymatgen
data_NaCuO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70111263
_cell_length_b 6.70111263
_cell_length_c 6.70111263
_cell_angle_alpha 97.14769953
_cell_angle_beta 97.14769953
_cell_angle_gamma 138.68964782
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaCuO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.86763800
_cell_length_b 8.86763800
_cell_length_c 4.72754000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
5.144264018101876,
4.2274939475856685,
6.457161164335078
],
[
2.9324365000247754,
2.042873016003387,
5.623358045197711
],
[
3.7030460542773405,
4.2274939475856685,
3.5791639422410855
],
[
1.4912185362002397,
2.042873016003387,
2.7453608231037183
],
[... | [
[
4.423655037245581,
0,
1.667606238686156
],
[
2.211827517056535,
6.270366963589055,
0.8338031187526405
],
[
0,
0,
6.70111263
]
] | [
11,
11,
11,
11,
29,
29,
29,
29,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.232458 | 1.2914 | 0 | 139 | 139 | [
"Na",
"Cu",
"O"
] |
mp-556582 | mp-556582 | Cu(IO3)2 | # generated using pymatgen
data_Cu(IO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34412800
_cell_length_b 5.10454400
_cell_length_c 8.36550492
_cell_angle_alpha 87.70655781
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cu(IO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10454400
_cell_length_b 6.34412800
_cell_length_c 8.36550492
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.29344219
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.550227583853034,
3.1720639999999998,
4.080617096197271
],
[
2.5502275838530335,
6.344128,
4.080617096197271
],
[
2.380158006741043,
1.5860319999999999,
6.945561613790987
],
[
4.903062452260675,
4.758095999999999,
6.145063930905
],
[
0.197392715... | [
[
5.100455167706068,
0,
-0.20427072760545897
],
[
-3.88465802429055e-16,
6.344128,
3.88465802429055e-16
],
[
0,
0,
8.36550492
]
] | [
29,
29,
53,
53,
53,
53,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.824697 | 0.5519 | 0.001443 | 11 | 11 | [
"Cu",
"I",
"O"
] |
mp-976589 | mp-976589 | NaIn3 | # generated using pymatgen
data_NaIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73392300
_cell_length_b 4.73392300
_cell_length_c 4.73392300
_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_NaIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73392300
_cell_length_b 4.73392300
_cell_length_c 4.73392300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
0,
0,
0
],
[
2.3669615,
0,
2.3669615
],
[
-1.449345912340009e-16,
2.3669615,
2.3669615
],
[
2.3669615,
2.3669615,
2.898691824680018e-16
]
] | [
[
4.733923,
0,
2.898691824680018e-16
],
[
-2.898691824680018e-16,
4.733923,
2.898691824680018e-16
],
[
0,
0,
4.733923
]
] | [
11,
49,
49,
49
] | [
1,
1,
1
] | -0.074812 | 0 | 0 | 221 | 221 | [
"In",
"Na"
] |
mp-1224793 | mp-1224793 | FePd2 | # generated using pymatgen
data_FePd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.71636157
_cell_length_b 2.71636157
_cell_length_c 6.49234900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998950
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_FePd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.71636157
_cell_length_b 2.71636157
_cell_length_c 6.49234900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.3581810005533956,
0.7841460003446523,
2.054107807761001
],
[
3.1207347825222406e-16,
1.5682920006893044,
4.438241192239
]
] | [
[
2.7163620011067917,
0,
7.694827288681716e-16
],
[
-1.3581810005533963,
2.352438001033957,
1.6632917510136896e-16
],
[
0,
0,
6.492349
]
] | [
26,
46,
46
] | [
1,
1,
1
] | -0.0455 | 0 | 0.050726 | 164 | 164 | [
"Fe",
"Pd"
] |
mp-1104274 | mp-1104274 | Sm4(FeB2)3 | # generated using pymatgen
data_Sm4(FeB2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35748242
_cell_length_b 5.35748300
_cell_length_c 8.06470229
_cell_angle_alpha 70.60029858
_cell_angle_beta 70.60029805
_cell_angle_gamma 60.00000261
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sm4(FeB2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35748267
_cell_length_b 5.35748267
_cell_length_c 22.34383500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.865853481379692,
1.16645711911546,
2.7662287267671024
],
[
5.400780009213803,
3.37635208412269,
8.857515984385259
],
[
2.987959758363649,
1.8679531734702917,
7.644493064342789
],
[
4.278673732229846,
2.674856029767858,
3.979251646809574
],
[
0,... | [
[
5.053308628686277,
0,
1.779521283529315
],
[
2.2133248619072177,
4.54280920323815,
1.779521137623047
],
[
0,
0,
8.06470229
]
] | [
62,
62,
62,
62,
26,
26,
26,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.334989 | 0 | 0.040263 | 166 | 166 | [
"B",
"Fe",
"Sm"
] |
mp-1027714 | mp-1027714 | Mo3W(SeS)4 | # generated using pymatgen
data_Mo3W(SeS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25346222
_cell_length_b 3.25346222
_cell_length_c 36.86057200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000454
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Mo3W(SeS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25346222
_cell_length_b 3.25346222
_cell_length_c 36.86057200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.6267309983703326,
0.9391936657407771,
33.399438010344
],
[
1.6267309983703326,
0.9391936657407771,
19.548562033335998
],
[
-4.904766221591996e-16,
1.8783873314815545,
26.472488738387998
],
[
-4.904766221591996e-16,
1.8783873314815545,
12.623308347692
... | [
[
3.2534619967406653,
0,
9.216307747276852e-16
],
[
-1.6267309983703329,
2.8175809972223314,
1.9921710469349208e-16
],
[
0,
0,
36.860572
]
] | [
42,
42,
42,
74,
34,
34,
34,
34,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.068556 | 0.6462 | 0.059318 | 156 | 156 | [
"Mo",
"S",
"Se",
"W"
] |
mp-1173996 | mp-1173996 | Li5Co3O8 | # generated using pymatgen
data_Li5Co3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84107900
_cell_length_b 4.96749600
_cell_length_c 5.06098776
_cell_angle_alpha 70.89312037
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li5Co3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96749600
_cell_length_b 5.84107900
_cell_length_c 5.06098776
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.10687963
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-0.8283099999474897,
2.391087999364399,
2.9205395
],
[
1.65543800005251,
2.3910879993643994,
1.5051058724040003
],
[
-0.8283099999474897,
2.391087999364399,
1.549480615201983e-16
],
[
1.65543800005251,
2.3910879993643994,
4.335973127596
],
[
2.48... | [
[
4.967496,
0,
3.0417140380886403e-16
],
[
-1.6566199998949793,
4.782175998728798,
3.098961230403966e-16
],
[
0,
0,
5.841079
]
] | [
3,
3,
3,
3,
3,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.733959 | 0 | 0.039947 | 10 | 10 | [
"Co",
"Li",
"O"
] |
mp-1095160 | mp-1095160 | Eu2InPd2 | # generated using pymatgen
data_Eu2InPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97354358
_cell_length_b 5.97354358
_cell_length_c 8.36825011
_cell_angle_alpha 77.50269424
_cell_angle_beta 77.50269424
_cell_angle_gamma 59.48590562
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Eu2InPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.37317600
_cell_length_b 5.92706600
_cell_length_c 8.36825011
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.43176859
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-0.8424761245434035,
3.53625532354033,
2.037962651435925
],
[
2.121056874648968,
1.4866705233997983,
0.8535251764203242
],
[
3.8060091237357816,
1.4866705233997983,
5.037650231420325
],
[
0.8424761245434096,
3.536255323540331,
6.222087706435925
],
[
... | [
[
5.927065998384745,
0,
3.629281201628495e-16
],
[
-2.9635329991923696,
5.0229258469401294,
-1.2926372271437516
],
[
0,
0,
8.36825011
]
] | [
63,
63,
63,
63,
49,
49,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.70953 | 0 | 0 | 15 | 15 | [
"Eu",
"In",
"Pd"
] |
mp-1227661 | mp-1227661 | Ca2Zn3Ga | # generated using pymatgen
data_Ca2Zn3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78596381
_cell_length_b 5.78596381
_cell_length_c 7.37820800
_cell_angle_alpha 50.86221203
_cell_angle_beta 50.86221203
_cell_angle_gamma 46.31404708
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca2Zn3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.63958399
_cell_length_b 4.55068800
_cell_length_c 7.37820800
_cell_angle_alpha 90.00000000
_cell_angle_beta 133.35355154
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.496383787121728,
1.5614467379595178,
5.773368314436055
],
[
3.690872847412515,
3.761289136421673,
2.953767242557507
],
[
1.2554665902825377,
1.5078410360379886,
2.8695121768660026
],
[
2.4643291946136325,
4.713279215926993,
5.849033438880522
],
[
... | [
[
4.190191075184396,
0,
1.7751225340899726
],
[
1.9967028949140728,
5.313808675805838,
1.1198178945712918
],
[
0,
0,
5.833051200661323
]
] | [
20,
20,
30,
30,
30,
31
] | [
1,
1,
1
] | -0.370838 | 0 | 0 | 8 | 8 | [
"Ca",
"Ga",
"Zn"
] |
mp-1101849 | mp-1101849 | YGaPd | # generated using pymatgen
data_YGaPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47013800
_cell_length_b 7.00684300
_cell_length_c 7.68122700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YGaPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47013800
_cell_length_b 7.00684300
_cell_length_c 7.68122700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
1.1175344999999997,
6.907471952573999,
2.3173954609920004
],
[
1.1175344999999999,
3.4040504525740003,
1.5232180390080003
],
[
3.3526035000000003,
0.099371047426,
5.363831539008
],
[
3.3526035000000003,
3.602792547426,
6.158008960992
],
[
1.11753... | [
[
4.470138,
0,
2.737170096723476e-16
],
[
-4.290453926039019e-16,
7.006843,
4.290453926039019e-16
],
[
0,
0,
7.681227
]
] | [
39,
39,
39,
39,
31,
31,
31,
31,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.8975 | 0 | 0 | 62 | 62 | [
"Ga",
"Pd",
"Y"
] |
mp-1205361 | mp-1205361 | Te6RhI3 | # generated using pymatgen
data_Te6RhI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.09793882
_cell_length_b 10.09793882
_cell_length_c 10.09793924
_cell_angle_alpha 109.57181871
_cell_angle_beta 109.57181871
_cell_angle_gamma 109.57180982
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Te6RhI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.50009462
_cell_length_b 16.50009462
_cell_length_c 10.04768399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.095527295206702,
8.117032101531205,
1.6240502427121049
],
[
4.230419916956461,
6.407539734336645,
-5.245871433397872
],
[
-0.5854562838002053,
1.975523402726414,
1.2520293819277402
],
[
4.2304199886733045,
1.8425078849604868,
-0.1969024707582445
],
... | [
[
9.47892385150977,
0,
-3.3325600169332357
],
[
-4.739462055363481,
8.250047619297131,
-3.382688593051758
],
[
0,
0,
10.09793882
]
] | [
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
45,
45,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.345441 | 1.2217 | 0.061298 | 167 | 167 | [
"I",
"Rh",
"Te"
] |
mp-1217980 | mp-1217980 | TaBe4Mo | # generated using pymatgen
data_TaBe4Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54565860
_cell_length_b 4.54565860
_cell_length_c 7.40105300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000876
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaBe4Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54565860
_cell_length_b 4.54565860
_cell_length_c 7.40105300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2728289990606814,
1.3122186660928625,
0.5279023083839998
],
[
3.0615617445146185e-16,
2.624437332185725,
6.873150691616
],
[
0,
0,
3.7005265
],
[
0,
0,
0
],
[
1.1653657953203755,
0.6728217499777901,
5.526943557234
],
[
2.2728289... | [
[
4.545657998121362,
0,
1.2876801101880611e-15
],
[
-2.272828999060681,
3.936655998278588,
2.7834131272533197e-16
],
[
0,
0,
7.401053
]
] | [
73,
73,
4,
4,
4,
4,
4,
4,
4,
4,
42,
42
] | [
1,
1,
1
] | -0.263538 | 0 | 0.008573 | 164 | 164 | [
"Be",
"Mo",
"Ta"
] |
mp-13682 | mp-13682 | PdS2 | # generated using pymatgen
data_PdS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50170600
_cell_length_b 5.59391900
_cell_length_c 8.60708800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pd... | # generated using pymatgen
data_PdS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50170600
_cell_length_b 5.59391900
_cell_length_c 8.60708800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pd... | [
[
2.750853,
0,
4.303544
],
[
-1.7126437495098906e-16,
2.7969595,
4.303544
],
[
2.750853,
2.7969595,
3.3970554101973374e-16
],
[
0,
0,
0
],
[
3.324064744728,
0.6169701082669999,
0.6292469895040003
],
[
0.573211744728,
2.179989391... | [
[
5.501706,
0,
3.368823321374894e-16
],
[
-3.425287499019781e-16,
5.593919,
3.425287499019781e-16
],
[
0,
0,
8.607088
]
] | [
46,
46,
46,
46,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.605298 | 0.6537 | 0 | 61 | 61 | [
"Pd",
"S"
] |
mp-1207873 | mp-1207873 | VAg(SO4)2 | # generated using pymatgen
data_VAg(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87127839
_cell_length_b 4.87127839
_cell_length_c 7.43785124
_cell_angle_alpha 88.77202784
_cell_angle_beta 88.77202784
_cell_angle_gamma 65.21732762
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_VAg(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.20684651
_cell_length_b 5.25024600
_cell_length_c 7.43785124
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.45780275
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
0,
0,
3.71892562
],
[
4.4067672519380165,
2.820096988804468,
1.7332284173484414
],
[
2.503554167799569,
1.602141698501427,
5.913410847328937
],
[
4.889142238642799,
3.1287913603718565,
3.065143012081167
],
[
2.0211791... | [
[
4.870159652728936,
0,
0.10439401233868997
],
[
2.0401617670086503,
4.422238687305896,
0.10439401233868997
],
[
0,
0,
7.43785124
]
] | [
23,
47,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.928546 | 1.6571 | 0.001714 | 12 | 12 | [
"Ag",
"O",
"S",
"V"
] |
mp-864623 | mp-864623 | ZnCuAu2 | # generated using pymatgen
data_ZnCuAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44901404
_cell_length_b 4.44901404
_cell_length_c 4.44901404
_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_ZnCuAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29185599
_cell_length_b 6.29185599
_cell_length_c 6.29185599
_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
],
[
2.5686394536224233,
1.8163023760797246,
4.449014040000001
],
[
1.2843197268112119,
0.9081511880398615,
2.224507020000001
],
[
3.852959180433636,
2.724453564119587,
6.673521060000001
]
] | [
[
3.8529591804336363,
0,
2.2245070200000003
],
[
1.2843197268112123,
3.632604752159449,
2.2245070200000003
],
[
0,
0,
4.44901404
]
] | [
30,
29,
79,
79
] | [
1,
1,
1
] | -0.146574 | 0 | 0 | 225 | 225 | [
"Zn",
"Cu",
"Au"
] |
mp-16451 | mp-16451 | BaPr2CoS5 | # generated using pymatgen
data_BaPr2CoS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.78495287
_cell_length_b 8.78495287
_cell_length_c 8.78495287
_cell_angle_alpha 126.36457257
_cell_angle_beta 126.36457257
_cell_angle_gamma 79.28976307
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_BaPr2CoS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92672400
_cell_length_b 7.92672400
_cell_length_c 13.52906800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.3165838052875671,
1.7098186924600058,
2.6043919024967694
],
[
3.9497514158627016,
5.129456077380017,
-0.9717771625096914
],
[
0.8696969766263257,
5.722995699005815,
4.588075292673721
],
[
0.5457668350928304,
2.3033583140858025,
6.996868337481225
],
... | [
[
7.074176150137361,
0,
-3.5761690649169076
],
[
-1.807840928987092,
6.839274769840024,
-3.576169065096015
],
[
0,
0,
8.78495287
]
] | [
56,
56,
59,
59,
59,
59,
27,
27,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.935681 | 0 | 0.050632 | 140 | 140 | [
"Ba",
"Co",
"Pr",
"S"
] |
mp-1013525 | mp-1013525 | VS2 | # generated using pymatgen
data_VS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18025558
_cell_length_b 3.18025558
_cell_length_c 14.42964200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999123
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_VS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18025558
_cell_length_b 3.18025558
_cell_length_c 14.42964200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
-8.578417976549462e-16,
1.8361213340736349,
3.6074105000000003
],
[
1.5901280007849545,
0.9180606670368172,
10.822231500000001
],
[
1.5901280007849545,
0.9180606670368172,
2.115587532188001
],
[
-8.578417976549462e-16,
1.8361213340736349,
9.330408532188
... | [
[
3.1802560015699104,
0,
9.00893204068638e-16
],
[
-1.5901280007849565,
2.754182001110452,
1.9473449082587546e-16
],
[
0,
0,
14.429642
]
] | [
23,
23,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.201618 | 0 | 0 | 194 | 194 | [
"V",
"S"
] |
mp-1077097 | mp-1077097 | YbZnPb | # generated using pymatgen
data_YbZnPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75571971
_cell_length_b 4.75571971
_cell_length_c 7.57824000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999598
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbZnPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75571971
_cell_length_b 4.75571971
_cell_length_c 7.57824000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
5.62561552512
],
[
0,
0,
1.8364955251199997
],
[
2.377859999484183,
1.3728579995734596,
4.232644074240001
],
[
6.061025755171564e-16,
2.745715999146919,
0.44352407423999957
],
[
2.377859999484183,
1.3728579995734596,
7.2609845606400... | [
[
4.755719998968365,
0,
1.347185832023884e-15
],
[
-2.377859999484181,
4.118573998720379,
2.9120384602467394e-16
],
[
0,
0,
7.57824
]
] | [
70,
70,
30,
30,
82,
82
] | [
1,
1,
1
] | -0.429185 | 0 | 0 | 186 | 186 | [
"Pb",
"Yb",
"Zn"
] |
mp-1274098 | mp-1274098 | V3O5 | # generated using pymatgen
data_V3O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17821403
_cell_length_b 5.71593836
_cell_length_c 7.10864196
_cell_angle_alpha 109.47574216
_cell_angle_beta 90.01063775
_cell_angle_gamma 63.05875199
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_V3O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.19119334
_cell_length_b 5.17821403
_cell_length_c 7.10864196
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.95650927
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.8850979607829967,
2.355382939385746,
2.5987108009354376
],
[
1.2957954178569195,
1.1393919453448107,
5.067226560205349
],
[
1.289782956268244,
1.1305637726545121,
1.5455329541141238
],
[
-1.2928587105491316,
2.3704541613929,
-0.9500403968025244
],
... | [
[
5.1782139407508065,
0,
-0.000961406694337935
],
[
-2.588809752246869,
4.726002510866526,
-1.9047766527359262
],
[
0,
0,
7.10864196
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.499251 | 0.2384 | 0.023095 | 5 | 5 | [
"O",
"V"
] |
mp-8932 | mp-8932 | Cs2SiP2 | # generated using pymatgen
data_Cs2SiP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.71950593
_cell_length_b 8.71950593
_cell_length_c 8.71950593
_cell_angle_alpha 138.12975386
_cell_angle_beta 127.76408768
_cell_angle_gamma 69.07964115
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cs2SiP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23114400
_cell_length_b 7.67701200
_cell_length_c 14.36507800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.935148660733528,
0.17295935420251582,
4.1806454008161245
],
[
-0.4082598069443028,
6.597811998411072,
-1.0671720575271153
],
[
3.350102107199894,
2.154513610572465,
0.03743290213330724
],
[
1.176786746589332,
4.616257742041122,
3.0760404411557034
],
... | [
[
5.819798852300301,
0,
-2.2264538755290615
],
[
-1.292909998511076,
6.770771352613586,
-3.3795787111819284
],
[
0,
0,
8.71950593
]
] | [
55,
55,
55,
55,
14,
14,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.467408 | 1.3512 | 0 | 72 | 72 | [
"Cs",
"Si",
"P"
] |
mp-1113512 | mp-1113512 | Cs3AlCl6 | # generated using pymatgen
data_Cs3AlCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.95326837
_cell_length_b 7.95326837
_cell_length_c 7.95326837
_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_Cs3AlCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.24761999
_cell_length_b 11.24761999
_cell_length_c 11.24761999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.2959108171784175,
1.6234541078264062,
3.976634184999999
],
[
6.887732451535253,
4.87036232347922,
11.929902554999998
],
[
4.591821634356835,
3.2469082156528137,
7.953268369999998
],
[
0,
0,
0
],
[
3.2562352101445367,
5.135712650495231,
... | [
[
6.887732451535254,
0,
3.9766341849999987
],
[
2.295910817178416,
6.4938164313056275,
3.976634185
],
[
0,
0,
7.953268369999998
]
] | [
55,
55,
55,
13,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.172053 | 4.69 | 0.059735 | 225 | 225 | [
"Al",
"Cl",
"Cs"
] |
mp-1228579 | mp-1228579 | Ba2Ca3Cu4HgO10 | # generated using pymatgen
data_Ba2Ca3Cu4HgO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89770900
_cell_length_b 3.89770900
_cell_length_c 19.40210000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Ba2Ca3Cu4HgO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89770900
_cell_length_b 3.89770900
_cell_length_c 19.40210000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
1.9488544999999997,
1.9488545,
16.479775100100003
],
[
1.9488544999999997,
1.9488545,
2.9223248999000004
],
[
1.9488544999999997,
1.9488545,
12.9618251323
],
[
1.9488544999999997,
1.9488545,
6.4402748677
],
[
1.9488544999999997,
1.9488545,
... | [
[
3.897709,
0,
2.3866584254289155e-16
],
[
-2.3866584254289155e-16,
3.897709,
2.3866584254289155e-16
],
[
0,
0,
19.4021
]
] | [
56,
56,
20,
20,
20,
29,
29,
29,
29,
80,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.0568 | 0 | 0.019571 | 123 | 123 | [
"Ba",
"Ca",
"Cu",
"Hg",
"O"
] |
mp-1102807 | mp-1102807 | PrNiP | # generated using pymatgen
data_PrNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98988991
_cell_length_b 3.98988991
_cell_length_c 16.22742300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999859
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98988991
_cell_length_b 3.98988991
_cell_length_c 16.22742300
_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,
8.1137115
],
[
0,
0,
0
],
[
0,
0,
12.170567250000001
],
[
0,
0,
4.05685575
],
[
1.9949449975165516,
1.1517819986054219,
10.16339729913
],
[
3.704484868848297e-16,
2.303563997210844,
6.06402570087
],
[
3.70448... | [
[
3.989889995033102,
0,
1.1302438482098272e-15
],
[
-1.9949449975165505,
3.455345995816266,
2.443102953615911e-16
],
[
0,
0,
16.227423
]
] | [
59,
59,
59,
59,
28,
28,
28,
28,
15,
15,
15,
15
] | [
1,
1,
1
] | -1.125978 | 0 | 0 | 194 | 194 | [
"Ni",
"P",
"Pr"
] |
mp-30883 | mp-30883 | V4Zn5 | # generated using pymatgen
data_V4Zn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49961039
_cell_length_b 6.49961039
_cell_length_c 6.49961039
_cell_angle_alpha 93.43723085
_cell_angle_beta 93.43723085
_cell_angle_gamma 151.65321759
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V4Zn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.91203000
_cell_length_b 8.91203000
_cell_length_c 3.18295200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
0.5313702059338494,
2.17012340201278,
4.395547348121814
],
[
1.011659941855287,
4.131633445350447,
2.4937473008840576
],
[
2.074400353702376,
4.131633445350448,
4.785231607122479
],
[
2.5546900896051854,
2.17012340201278,
2.883431559880017
],
[
0... | [
[
3.086060295518425,
0,
0.7793685179966247
],
[
1.5430301477891362,
6.301756847363228,
0.3896842590058717
],
[
0,
0,
6.499610389999999
]
] | [
23,
23,
23,
23,
30,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.04639 | 0 | 0 | 139 | 139 | [
"V",
"Zn"
] |
mp-946 | mp-946 | PrIr2 | # generated using pymatgen
data_PrIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46371369
_cell_length_b 5.46371369
_cell_length_c 5.46371369
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_PrIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72685800
_cell_length_b 7.72685800
_cell_length_c 7.72685800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
3.1544765696965436,
2.230551773526504,
5.463713689999999
],
[
1.5772382848482713,
1.115275886763252,
2.731856845
],
[
5.52033399696895,
3.9034656036713833,
6.829642112499998
],
[
3.154476569696543,
3.9034656036713833,
8.195570534999998
],
[
4.731... | [
[
4.7317148545448156,
0,
2.7318568449999994
],
[
1.5772382848482707,
4.46110354705301,
2.731856844999999
],
[
0,
0,
5.46371369
]
] | [
59,
59,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.679469 | 0 | 0 | 227 | 227 | [
"Pr",
"Ir"
] |
mp-1215796 | mp-1215796 | Zr2Co3Mo | # generated using pymatgen
data_Zr2Co3Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05497272
_cell_length_b 5.05497272
_cell_length_c 8.03945600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000944
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Zr2Co3Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05497272
_cell_length_b 5.05497272
_cell_length_c 8.03945600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.52748599936421,
1.459244999723491,
4.5238903252160005
],
[
-2.6108641170246845e-16,
2.918489999446982,
3.5155656747840007
],
[
-2.6108641170246845e-16,
2.918489999446982,
0.5041623252159995
],
[
2.52748599936421,
1.459244999723491,
7.5352936747840005
... | [
[
5.05497199872842,
0,
1.4319570242658608e-15
],
[
-2.5274859993642105,
4.377734999170473,
3.095278080662595e-16
],
[
0,
0,
8.039456
]
] | [
40,
40,
40,
40,
27,
27,
27,
27,
27,
27,
42,
42
] | [
1,
1,
1
] | -0.257152 | 0 | 0.011038 | 194 | 194 | [
"Co",
"Mo",
"Zr"
] |
mp-11294 | mp-11294 | DyCd2 | # generated using pymatgen
data_DyCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97874196
_cell_length_b 4.97874196
_cell_length_c 3.45473800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999941
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97874196
_cell_length_b 4.97874196
_cell_length_c 3.45473800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.727369000000001,
2.8744780279211213,
-2.9599772335316e-8
],
[
1.7273690000000004,
1.4372390139605604,
2.4893709652001133
]
] | [
[
3.454738,
0,
2.1154169167963643e-16
],
[
1.6507704905178106e-15,
4.311717041881682,
-2.489371024399658
],
[
0,
0,
4.97874196
]
] | [
66,
48,
48
] | [
1,
1,
1
] | -0.309719 | 0 | 0 | 191 | 191 | [
"Dy",
"Cd"
] |
mp-981539 | mp-981539 | Hf2IrPd | # generated using pymatgen
data_Hf2IrPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66934427
_cell_length_b 4.66934427
_cell_length_c 4.66934498
_cell_angle_alpha 59.99999499
_cell_angle_beta 60.00000501
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Hf2IrPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60345033
_cell_length_b 6.60345033
_cell_length_c 6.60345033
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.043770449396294,
2.8593781585064866,
7.004015874612909
],
[
1.3479234831320974,
0.9531260528354951,
2.3346719582043023
],
[
2.6958469662641957,
1.9062521056709907,
4.6693439164086055
],
[
0,
0,
0
]
] | [
[
4.043770756835305,
0,
2.334672135000001
],
[
1.3479231756930854,
3.8125042113419823,
2.3346714278172116
],
[
0,
0,
4.66934427
]
] | [
72,
72,
77,
46
] | [
1,
1,
1
] | -0.81971 | 0 | 0.024056 | 225 | 225 | [
"Hf",
"Ir",
"Pd"
] |
mp-1079840 | mp-1079840 | Dy2Ni2Sn | # generated using pymatgen
data_Dy2Ni2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28382300
_cell_length_b 7.28382300
_cell_length_c 3.71716500
_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_Dy2Ni2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28382300
_cell_length_b 7.28382300
_cell_length_c 3.71716500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8585824999999998,
4.922487705452999,
1.280576205453
],
[
1.8585824999999998,
2.361335294547,
6.003246794546999
],
[
1.8585825,
1.2805762054529997,
2.361335294547
],
[
1.8585824999999996,
6.003246794546999,
4.922487705453
],
[
-3.922284098127361... | [
[
3.717165,
0,
2.2761071095762856e-16
],
[
-4.460055261252936e-16,
7.283823,
4.460055261252936e-16
],
[
0,
0,
7.283823
]
] | [
66,
66,
66,
66,
28,
28,
28,
28,
50,
50
] | [
1,
1,
1
] | -0.593994 | 0 | 0 | 127 | 127 | [
"Dy",
"Ni",
"Sn"
] |
mp-1226874 | mp-1226874 | Ce4ThO10 | # generated using pymatgen
data_Ce4ThO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.00165921
_cell_length_b 14.00165921
_cell_length_c 14.00165921
_cell_angle_alpha 164.04905976
_cell_angle_beta 164.04905976
_cell_angle_gamma 22.63210776
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ce4ThO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88543600
_cell_length_b 3.88543600
_cell_length_c 27.45892599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.5032220836029258,
1.533024513193934,
10.729308982271235
],
[
3.015920245155724,
3.075712974213375,
7.524594647717064
],
[
0.7564037794747559,
0.7714000136480448,
5.398862851915205
],
[
2.269101941027554,
2.314088474667486,
2.194148517361034
],
[
... | [
[
3.847854359589057,
0,
-0.5391008553055794
],
[
-0.07553033495857764,
3.84711298786142,
-0.5391008550621519
],
[
0,
0,
14.00165921
]
] | [
58,
58,
58,
58,
90,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -4.011628 | 1.985 | 0.004701 | 139 | 139 | [
"Ce",
"O",
"Th"
] |
mp-861885 | mp-861885 | LiDyAu2 | # generated using pymatgen
data_LiDyAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86348186
_cell_length_b 4.86348186
_cell_length_c 4.86348186
_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_LiDyAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87800201
_cell_length_b 6.87800201
_cell_length_c 6.87800201
_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
],
[
2.8079325610698618,
1.9855081550470086,
4.86348186
],
[
1.4039662805349324,
0.9927540775235039,
2.431740930000001
],
[
4.211898841604793,
2.978262232570513,
7.2952227899999995
]
] | [
[
4.2118988416047936,
0,
2.4317409299999997
],
[
1.4039662805349298,
3.9710163100940172,
2.43174093
],
[
0,
0,
4.863481859999999
]
] | [
3,
66,
79,
79
] | [
1,
1,
1
] | -0.715267 | 0 | 0.001726 | 225 | 225 | [
"Au",
"Dy",
"Li"
] |
mp-1078392 | mp-1078392 | YSb(PbO3)2 | # generated using pymatgen
data_YSb(PbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88498030
_cell_length_b 5.88498030
_cell_length_c 6.00629743
_cell_angle_alpha 60.16432658
_cell_angle_beta 60.16432658
_cell_angle_gamma 60.30068080
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_YSb(PbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.17760800
_cell_length_b 5.91170600
_cell_length_c 6.00629743
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.12438886
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
-1.6879227990278554,
2.4099551416664373,
2.944869661783679
],
[
1.6446911839924614,
1.185577431942804,
2.941263095285983
],
[
0.12293596859700998,
3.6343328513900706,
0.0888117034186124
],
[
0.08340885478519573,
3.344955077799332... | [
[
5.143472750645182,
0,
-2.859664524862763
],
[
-3.3758455980557107,
4.819910283332875,
-0.07158554391757523
],
[
0,
0,
5.961324867484934
]
] | [
39,
51,
82,
82,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.285648 | 2.6125 | 0.021896 | 12 | 12 | [
"O",
"Pb",
"Sb",
"Y"
] |
mp-567915 | mp-567915 | La3MnBi5 | # generated using pymatgen
data_La3MnBi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.77965057
_cell_length_b 9.77965057
_cell_length_c 6.57426200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000387
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La3MnBi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.77965057
_cell_length_b 9.77965057
_cell_length_c 6.57426200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.930696500000002,
5.255151483523936,
6.7455876829920065
],
[
4.930696500000003,
8.469425503475403,
1.178301770987386
],
[
1.6435655000000027,
8.469425503475405,
-1.1783006268655147
],
[
4.930696500000001,
3.2142740199514686,
1.8557622601424817
],
[
... | [
[
6.574262,
0,
4.0255744575280384e-16
],
[
3.2425777380499555e-15,
8.469425503475405,
-4.889824712939065
],
[
0,
0,
9.779650570000001
]
] | [
57,
57,
57,
57,
57,
57,
25,
25,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | [
1,
1,
1
] | -0.634377 | 0 | 0.078525 | 193 | 193 | [
"Bi",
"La",
"Mn"
] |
mp-1103842 | mp-1103842 | P4Os | # generated using pymatgen
data_P4Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75373500
_cell_length_b 7.21113046
_cell_length_c 7.60296266
_cell_angle_alpha 111.32997638
_cell_angle_beta 90.34487870
_cell_angle_gamma 100.43358193
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_P4Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75373500
_cell_length_b 7.21113046
_cell_length_c 7.60296266
_cell_angle_alpha 111.32997638
_cell_angle_beta 90.34487870
_cell_angle_gamma 100.43358193
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8004820933913908,
5.515438034552585,
-0.5894084278813698
],
[
0.6314505983192059,
1.0704191210757383,
5.540790544423303
],
[
2.7032241082887216,
3.774565483319572,
2.64706065557179
],
[
0.7287085834218757,
2.8112916723087515,
2.304321460970143
],
[... | [
[
4.7536488825539,
0,
-0.028613836147109547
],
[
-1.3217161908433033,
6.585857155628323,
-2.6229667073109577
],
[
0,
0,
7.60296266
]
] | [
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
76,
76,
76
] | [
1,
1,
1
] | -0.380037 | 1.3035 | 0 | 2 | 2 | [
"Os",
"P"
] |
mp-1112610 | mp-1112610 | Cs2TaHgF6 | # generated using pymatgen
data_Cs2TaHgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12062186
_cell_length_b 7.12062186
_cell_length_c 7.12062186
_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_Cs2TaHgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.07008001
_cell_length_b 10.07008001
_cell_length_c 10.07008001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.055546473834266,
1.453490850692305,
3.5603109299999995
],
[
6.1666394215028,
4.360472552076919,
10.68093279
],
[
0,
0,
0
],
[
4.111092947668533,
2.9069817013846126,
7.120621860000001
],
[
2.871783423129114,
4.659630038966409,
4.97407479... | [
[
6.166639421502801,
0,
3.560310929999999
],
[
2.0555464738342653,
5.813963402769225,
3.5603109300000004
],
[
0,
0,
7.120621859999999
]
] | [
55,
55,
73,
80,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.869736 | 0 | 0 | 225 | 225 | [
"Cs",
"F",
"Hg",
"Ta"
] |
mp-1213875 | mp-1213875 | Ce3Ni2Ge7 | # generated using pymatgen
data_Ce3Ni2Ge7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.81839356
_cell_length_b 12.81839356
_cell_length_c 4.28282400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 160.85893415
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ce3Ni2Ge7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26241400
_cell_length_b 25.27996600
_cell_length_c 4.28282400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.8785144697269964,
2.141412,
4.253797908035004
],
[
1.3245738680237993,
2.141412,
7.855919755234969
],
[
0,
0,
0
],
[
3.6620541976505,
4.282824,
8.900896402276992
],
[
0.5410341401002949,
1.437818100264786e-31,
3.20882126099298
],
[
... | [
[
4.203088337750794,
0,
-0.7086758967300285
],
[
1.6397085909413113e-15,
4.282824,
2.622473351455732e-16
],
[
0,
0,
12.81839356
]
] | [
58,
58,
58,
28,
28,
32,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.664842 | 0 | 0 | 65 | 65 | [
"Ce",
"Ge",
"Ni"
] |
mp-27829 | mp-27829 | Rb2SeCl6 | # generated using pymatgen
data_Rb2SeCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30244446
_cell_length_b 7.30244446
_cell_length_c 7.30244446
_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_Rb2SeCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.32721599
_cell_length_b 10.32721599
_cell_length_c 10.32721599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.108034137361645,
1.490605233501153,
3.6512222299999992
],
[
6.324102412084937,
4.471815700503461,
10.953666689999999
],
[
0,
0,
0
],
[
6.445997378043736,
4.558008457525431,
7.302444459999997
],
[
5.331032826383512,
1.404412476479182,
5.... | [
[
6.324102412084938,
0,
3.6512222299999992
],
[
2.1080341373616442,
5.962420934004615,
3.651222229999999
],
[
0,
0,
7.302444459999999
]
] | [
37,
37,
34,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.534149 | 2.696 | 0 | 225 | 225 | [
"Cl",
"Rb",
"Se"
] |
mp-1184313 | mp-1184313 | ErMg3 | # generated using pymatgen
data_ErMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63671853
_cell_length_b 6.63671853
_cell_length_c 5.18666500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000530
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63671853
_cell_length_b 6.63671853
_cell_length_c 5.18666500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.8899987500000006,
1.915855512596843,
3.3183594422213347
],
[
1.2966662500000008,
3.8317110251936857,
3.544426688699565e-7
],
[
3.8899987500000015,
4.806046168101986,
-1.6875976166743996
],
[
3.8899987500000015,
4.806046168101986,
1.6875985058165204
]... | [
[
5.186665,
0,
3.175916345249803e-16
],
[
2.2004953341584753e-15,
5.7475665377905285,
-3.3183587333359967
],
[
0,
0,
6.63671853
]
] | [
68,
68,
12,
12,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.045932 | 0 | 0.009779 | 194 | 194 | [
"Er",
"Mg"
] |
mp-977422 | mp-977422 | NpCdAu2 | # generated using pymatgen
data_NpCdAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01208742
_cell_length_b 5.01208742
_cell_length_c 5.01208742
_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_NpCdAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08816201
_cell_length_b 7.08816201
_cell_length_c 7.08816201
_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
],
[
2.893730021138936,
2.046176120870435,
5.01208742
],
[
1.4468650105694687,
1.0230880604352184,
2.5060437100000015
],
[
4.340595031708404,
3.069264181305651,
7.51813113
]
] | [
[
4.340595031708404,
0,
2.50604371
],
[
1.4468650105694683,
4.092352241740866,
2.50604371
],
[
0,
0,
5.012087419999999
]
] | [
93,
48,
79,
79
] | [
1,
1,
1
] | -0.183908 | 0 | 0 | 225 | 225 | [
"Au",
"Cd",
"Np"
] |
mp-581990 | mp-581990 | Bi3Rh | # generated using pymatgen
data_Bi3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33119200
_cell_length_b 8.96464400
_cell_length_c 11.54035700
_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_Bi3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33119200
_cell_length_b 8.96464400
_cell_length_c 11.54035700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0827979999999995,
8.0643696263,
1.0329888954270006
],
[
1.0827979999999997,
2.7155699604800003,
1.3090111541530003
],
[
3.2483939999999993,
5.351605599392,
2.0438087650570007
],
[
3.248394,
0.869283599392,
3.7263697349430003
],
[
3.248393999999... | [
[
4.331192,
0,
2.6520902096463115e-16
],
[
-5.489261290047763e-16,
8.964644,
5.489261290047763e-16
],
[
0,
0,
11.540357
]
] | [
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.142485 | 0 | 0.018761 | 62 | 62 | [
"Bi",
"Rh"
] |
mp-574653 | mp-574653 | Cs2LiIr(CN)6 | # generated using pymatgen
data_Cs2LiIr(CN)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67894913
_cell_length_b 7.67894913
_cell_length_c 7.67894913
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Cs2LiIr(CN)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.85967400
_cell_length_b 10.85967400
_cell_length_c 10.85967400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
2.216721673649472,
1.5674589274407356,
3.8394745650000033
],
[
6.650165020948414,
4.702376782322203,
11.518423695000003
],
[
4.433443347298943,
3.1349178548814693,
7.678949130000002
],
[
0,
0,
0
],
[
3.0420204530792105,
5.102686982883437,
... | [
[
6.650165020948415,
0,
3.8394745650000015
],
[
2.21672167364947,
6.269835709762937,
3.839474565000001
],
[
0,
0,
7.67894913
]
] | [
55,
55,
3,
77,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.372921 | 5.5251 | 0 | 225 | 225 | [
"C",
"Cs",
"Ir",
"Li",
"N"
] |
mp-642844 | mp-642844 | BaH5BrO3 | # generated using pymatgen
data_BaH5BrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64538200
_cell_length_b 4.64538200
_cell_length_c 11.87757300
_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_BaH5BrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64538200
_cell_length_b 4.64538200
_cell_length_c 11.87757300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-1.4222380492791823e-16,
2.322691,
9.644149805799
],
[
2.322691,
0,
2.2334231942010003
],
[
0.8331353255539999,
0,
7.449459377151
],
[
3.8122466744459995,
0,
7.449459377151001
],
[
2.322691,
3.155826325554,
7.449459377151001
],
[
... | [
[
4.645382,
0,
2.8444760985583646e-16
],
[
-2.8444760985583646e-16,
4.645382,
2.8444760985583646e-16
],
[
0,
0,
11.877573
]
] | [
56,
56,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
35,
35,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.693486 | 5.1253 | 0 | 129 | 129 | [
"Ba",
"Br",
"H",
"O"
] |
mp-1224456 | mp-1224456 | HfInPt2 | # generated using pymatgen
data_HfInPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37033900
_cell_length_b 3.37033900
_cell_length_c 6.60093900
_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_HfInPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37033900
_cell_length_b 3.37033900
_cell_length_c 6.60093900
_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,
3.3004695
],
[
1.6851695,
1.6851695,
1.4849802421350002
],
[
1.6851695,
1.6851695,
5.115958757865001
]
] | [
[
3.370339,
0,
2.0637374341957457e-16
],
[
-2.0637374341957457e-16,
3.370339,
2.0637374341957457e-16
],
[
0,
0,
6.600939
]
] | [
72,
49,
78,
78
] | [
1,
1,
1
] | -0.812365 | 0 | 0.065777 | 123 | 123 | [
"Hf",
"In",
"Pt"
] |
mp-1205481 | mp-1205481 | Pr3(TaN3)2 | # generated using pymatgen
data_Pr3(TaN3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.43380390
_cell_length_b 10.43380390
_cell_length_c 10.43380390
_cell_angle_alpha 157.53064962
_cell_angle_beta 157.53064962
_cell_angle_gamma 31.98700927
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Pr3(TaN3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06559400
_cell_length_b 4.06559400
_cell_length_c 20.05988400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.6914433253358006,
0.7192847239592977,
3.4809859978862843
],
[
3.138906865149309,
3.265296916325538,
5.368634920198903
],
[
0,
0,
0
],
[
1.5305658022657547,
1.5921949930597772,
7.705444439633843
],
[
2.2997843882193556,
2.3923866472250572,
... | [
[
3.9876867531917837,
0,
-0.7920914911083091
],
[
-0.15733656270667387,
3.9845816402848357,
-0.7920914908065037
],
[
0,
0,
10.433803900000001
]
] | [
59,
59,
59,
73,
73,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.52792 | 0 | 0 | 139 | 139 | [
"N",
"Pr",
"Ta"
] |
mp-1094574 | mp-1094574 | LiMg2 | # generated using pymatgen
data_LiMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39980005
_cell_length_b 8.39980005
_cell_length_c 5.13562500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 158.76425444
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09546000
_cell_length_b 16.51195600
_cell_length_c 5.13562500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8484536632251454,
1.2839062499999998,
4.525863541204385
],
[
2.1940056216239268,
3.85171875,
3.30357337213847
],
[
1.8661715063035844,
1.2839062499999998,
1.5548244016273867
],
[
2.8693007571111715,
1.2839062499999998,
6.905766120811159
],
[
0.... | [
[
3.0424592848490715,
0,
-0.5703631366571457
],
[
8.258714882745576e-16,
5.135625,
3.144663358935563e-16
],
[
0,
0,
8.39980005
]
] | [
3,
3,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.03766 | 0 | 0.019703 | 63 | 63 | [
"Li",
"Mg"
] |
mp-558243 | mp-558243 | Ba2InClO3 | # generated using pymatgen
data_Ba2InClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28799500
_cell_length_b 4.28799500
_cell_length_c 15.27099200
_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_Ba2InClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28799500
_cell_length_b 4.28799500
_cell_length_c 15.27099200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.1439975,
0,
1.4476136866400002
],
[
2.1439975,
0,
5.382306943376
],
[
-1.3128198378774635e-16,
2.1439975,
9.888685056624
],
[
-1.3128198378774635e-16,
2.1439975,
13.823378313360001
],
[
2.1439975,
0,
12.01284950184
],
[
-1.31281... | [
[
4.287995,
0,
2.625639675754927e-16
],
[
-2.625639675754927e-16,
4.287995,
2.625639675754927e-16
],
[
0,
0,
15.270992
]
] | [
56,
56,
56,
56,
49,
49,
17,
17,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.647236 | 1.9111 | 0 | 129 | 129 | [
"Ba",
"Cl",
"In",
"O"
] |
mp-20579 | mp-20579 | DyCoSn2 | # generated using pymatgen
data_DyCoSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.52901715
_cell_length_b 9.52901715
_cell_length_c 4.42680400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 153.63551480
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyCoSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34616800
_cell_length_b 18.55584800
_cell_length_c 4.42680400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.741916597070926,
1.106701,
6.4469956501152685
],
[
0.4897282592183596,
3.3201029999999996,
2.0908817005635623
],
[
1.3612439806608503,
3.3201029999999996,
5.811794756767368
],
[
2.8704008756284356,
1.106701,
2.7260825939114626
],
[
1.0628580069... | [
[
4.231644856289285,
0,
-0.9911397993211691
],
[
7.118843778079132e-16,
4.426804,
2.71063567452635e-16
],
[
0,
0,
9.52901715
]
] | [
66,
66,
27,
27,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.375169 | 0 | 0.067161 | 63 | 63 | [
"Co",
"Dy",
"Sn"
] |
mp-1226161 | mp-1226161 | Cs2BrCl | # generated using pymatgen
data_Cs2BrCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10094600
_cell_length_b 6.10094600
_cell_length_c 4.32046800
_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_Cs2BrCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10094600
_cell_length_b 6.10094600
_cell_length_c 4.32046800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.8678759976677121e-16,
3.050473,
1.8678759976677121e-16
],
[
-3.7357519953354243e-16,
6.100946,
3.0504730000000007
],
[
2.160234,
0,
1.3227618267546416e-16
],
[
2.160234,
3.050473,
3.0504730000000007
]
] | [
[
4.320468,
0,
2.645523653509283e-16
],
[
-3.7357519953354243e-16,
6.100946,
3.7357519953354243e-16
],
[
0,
0,
6.100946
]
] | [
55,
55,
35,
17
] | [
1,
1,
1
] | -2.103194 | 5.0329 | 0.050729 | 123 | 123 | [
"Br",
"Cl",
"Cs"
] |
mp-1189339 | mp-1189339 | Ba2InSbSe5 | # generated using pymatgen
data_Ba2InSbSe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.93179405
_cell_length_b 9.93179405
_cell_length_c 13.38214400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 154.70601072
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ba2InSbSe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34900600
_cell_length_b 19.38164800
_cell_length_c 13.38214400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
-3.209576253754547e-16,
2.2087132239168024,
2.5014037386240005
],
[
2.1745029998716188,
7.482110773822748,
9.192475738624001
],
[
-1.1575599177710528e-16,
2.4836031374366825,
10.815877009408002
],
[
2.1745029998716183,
7.207220860302868,
4.12480500940800... | [
[
4.3490059997432375,
0,
1.2319731328824875e-15
],
[
-2.174502999871619,
9.69082399773955,
6.081469896561614e-16
],
[
0,
0,
13.382144
]
] | [
56,
56,
56,
56,
49,
49,
51,
51,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.431435 | 0.8456 | 0 | 36 | 36 | [
"Ba",
"In",
"Sb",
"Se"
] |
mp-974395 | mp-974395 | Pt3Rh | # generated using pymatgen
data_Pt3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94690700
_cell_length_b 3.94690700
_cell_length_c 3.94690700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_Pt3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94690700
_cell_length_b 3.94690700
_cell_length_c 3.94690700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
1.9734535,
0,
1.2083917560205705e-16
],
[
-1.2083917560205705e-16,
1.9734535,
1.2083917560205705e-16
],
[
0,
0,
1.9734535
],
[
1.9734534999999997,
1.9734535,
1.9734535000000002
]
] | [
[
3.946907,
0,
2.416783512041141e-16
],
[
-2.416783512041141e-16,
3.946907,
2.416783512041141e-16
],
[
0,
0,
3.946907
]
] | [
78,
78,
78,
45
] | [
1,
1,
1
] | -0.001398 | 0 | 0.002226 | 221 | 221 | [
"Pt",
"Rh"
] |
mp-15227 | mp-15227 | NdPd3S4 | # generated using pymatgen
data_NdPd3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76878100
_cell_length_b 6.76878100
_cell_length_c 6.76878100
_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_NdPd3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76878100
_cell_length_b 6.76878100
_cell_length_c 6.76878100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3843905,
3.3843905,
3.3843905000000003
],
[
0,
0,
0
],
[
5.07658575,
0,
3.3843905000000003
],
[
3.3843904999999994,
5.07658575,
5.180853741112137e-16
],
[
-2.072341496444855e-16,
3.3843905,
5.07658575
],
[
-2.072341496444855e-16... | [
[
6.768781,
0,
4.14468299288971e-16
],
[
-4.14468299288971e-16,
6.768781,
4.14468299288971e-16
],
[
0,
0,
6.768781
]
] | [
60,
60,
46,
46,
46,
46,
46,
46,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.160747 | 0 | 0 | 223 | 223 | [
"Nd",
"Pd",
"S"
] |
mp-1094625 | mp-1094625 | Mg2Ga | # generated using pymatgen
data_Mg2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77662828
_cell_length_b 5.77662828
_cell_length_c 5.77662877
_cell_angle_alpha 56.10226433
_cell_angle_beta 56.10226433
_cell_angle_gamma 56.10225526
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_Mg2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43302652
_cell_length_b 5.43302652
_cell_length_c 14.55237398
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.5670490987624088,
1.4787983182005955,
0.8439298378720061
],
[
3.21101027480172,
8.805846496164423e-17,
1.7110022506014044
],
[
3.2557484515215687,
2.238473570906161,
5.443246473473409
],
[
2.733437529479008,
2.9981488236117273,
2.554932088473409
],
... | [
[
4.794799764071102,
0,
2.5549320884734095
],
[
1.7166971389720354,
4.476947141812323,
2.5549320884734086
],
[
0,
0,
5.77662877
]
] | [
12,
12,
12,
12,
31,
31
] | [
1,
1,
1
] | -0.071809 | 0 | 0.064978 | 155 | 155 | [
"Ga",
"Mg"
] |
mp-1105197 | mp-1105197 | Cs2PaF7 | # generated using pymatgen
data_Cs2PaF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.20922388
_cell_length_b 8.20922388
_cell_length_c 8.49343182
_cell_angle_alpha 61.26838835
_cell_angle_beta 61.26838835
_cell_angle_gamma 53.59742470
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cs2PaF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.65503999
_cell_length_b 7.40238000
_cell_length_c 8.49343182
_cell_angle_alpha 90.00000000
_cell_angle_beta 122.58497183
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-0.09329959747453877,
2.0974233532221374,
3.913657578897043
],
[
3.607890400722027,
4.0766987067055025,
4.880255731009946
],
[
3.7944895956711053,
4.0766987067055025,
0.633539821009945
],
[
0.09329959747453918,
2.0974233532221374,
-0.33305833110295524
... | [
[
7.402379996393131,
0,
4.532650484327622e-16
],
[
-3.701189998196564,
6.174122059927641,
-3.9462344200930124
],
[
0,
0,
8.49343182
]
] | [
55,
55,
55,
55,
91,
91,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.79612 | 4.0373 | 0 | 15 | 15 | [
"Cs",
"F",
"Pa"
] |
mp-1219978 | mp-1219978 | PrGa2Co3 | # generated using pymatgen
data_PrGa2Co3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35878976
_cell_length_b 5.35878976
_cell_length_c 3.73701600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999708
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_PrGa2Co3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35878976
_cell_length_b 5.35878976
_cell_length_c 3.73701600
_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
],
[
3.7370160000000006,
1.546949400750518,
2.6793948011618696
],
[
3.7370160000000014,
3.093898801501037,
-1.5767626177607388e-7
],
[
1.868508000000001,
2.3204241011257776,
4.019092201742804
],
[
1.8685080000000005,
2.320424101125777... | [
[
3.737016,
0,
2.288262341381223e-16
],
[
1.7767806163611708e-15,
4.640848202251555,
-2.6793951165143928
],
[
0,
0,
5.3587897600000005
]
] | [
59,
31,
31,
27,
27,
27
] | [
1,
1,
1
] | -0.310807 | 0 | 0.035974 | 191 | 191 | [
"Co",
"Ga",
"Pr"
] |
mp-1662 | mp-1662 | Te2Au | # generated using pymatgen
data_Te2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22738852
_cell_length_b 4.22738852
_cell_length_c 5.19256300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000814
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Te2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22738852
_cell_length_b 4.22738852
_cell_length_c 5.19256300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.113693999939388,
1.2203420000442509,
1.5048722607190008
],
[
5.963264696832314e-16,
2.4406840000885017,
3.6876907392810003
],
[
0,
0,
0
]
] | [
[
4.227387999878775,
0,
1.1975215574381745e-15
],
[
-2.113693999939387,
3.661026000132753,
2.5885289098851334e-16
],
[
0,
0,
5.192563
]
] | [
52,
52,
79
] | [
1,
1,
1
] | -0.35296 | 0 | 0.018284 | 164 | 164 | [
"Au",
"Te"
] |
mp-1206992 | mp-1206992 | LuBiPt | # generated using pymatgen
data_LuBiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71442940
_cell_length_b 4.71442940
_cell_length_c 4.71442940
_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_LuBiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66721000
_cell_length_b 6.66721000
_cell_length_c 6.66721000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7218770831654853,
1.9246577430625764,
4.714429399999999
],
[
0,
0,
0
],
[
4.0828156247482275,
2.8869866145938636,
7.0716440999999985
]
] | [
[
4.082815624748228,
0,
2.357214699999999
],
[
1.360938541582742,
3.849315486125151,
2.357214699999999
],
[
0,
0,
4.714429399999999
]
] | [
71,
83,
78
] | [
1,
1,
1
] | -1.001347 | 0 | 0 | 216 | 216 | [
"Bi",
"Lu",
"Pt"
] |
mp-11243 | mp-11243 | ErAu | # generated using pymatgen
data_ErAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75398027
_cell_length_b 5.75398027
_cell_length_c 4.66132300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 142.46090772
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | # generated using pymatgen
data_ErAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70283000
_cell_length_b 10.89597200
_cell_length_c 4.66132300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | [
[
3.0189083853051777,
1.16533075,
3.1294794731215734
],
[
0.487006658772884,
3.4959922499999996,
1.4330690089503044
],
[
2.0654186944274437,
1.16533075,
0.3237344145355928
],
[
1.4404963496506182,
3.4959922499999996,
4.238814067536285
]
] | [
[
3.505915044078061,
0,
-1.1914317879281218
],
[
7.495979093758648e-16,
4.661323,
2.854237145870969e-16
],
[
0,
0,
5.75398027
]
] | [
68,
68,
79,
79
] | [
1,
1,
1
] | -0.899673 | 0 | 0 | 63 | 63 | [
"Er",
"Au"
] |
mp-625857 | mp-625857 | Zn(HO)2 | # generated using pymatgen
data_Zn(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.80525000
_cell_length_b 4.79899800
_cell_length_c 5.05596201
_cell_angle_alpha 89.62375294
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zn(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79899800
_cell_length_b 8.80525000
_cell_length_c 5.05596201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.37624706
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2924436099077443,
4.34819030995966,
5.5781434855
],
[
3.917268847350807,
1.794878372917696,
3.3617828132499996
],
[
0.9149301525500618,
3.2609746253575524,
7.764407813250001
],
[
1.5397553899931251,
0.7076626883155883,
1.1755184855000003
],
[
2... | [
[
4.798998,
0,
2.938538769907275e-16
],
[
0.033200999900869596,
5.055852998275249,
3.0958838460785593e-16
],
[
0,
0,
8.80525
]
] | [
30,
30,
30,
30,
1,
1,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.485902 | 2.9935 | 0.001464 | 4 | 4 | [
"H",
"O",
"Zn"
] |
mp-1246133 | mp-1246133 | MgCrN2 | # generated using pymatgen
data_MgCrN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65907100
_cell_length_b 6.54996500
_cell_length_c 5.14642900
_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_MgCrN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14642900
_cell_length_b 5.65907100
_cell_length_c 6.54996500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.1237847124,
3.351267891774,
5.754380051240001
],
[
2.5505702124,
2.307803108226,
0.7955849487600004
],
[
2.5505702124,
5.137338608226,
2.4793975512400004
],
[
5.123784712400001,
0.521732391774,
4.07056744876
],
[
0.017394930019999803,
3.249... | [
[
5.146429,
0,
3.1512789009445573e-16
],
[
-3.4651815931488056e-16,
5.659071,
3.4651815931488056e-16
],
[
0,
0,
6.549965
]
] | [
12,
12,
12,
12,
24,
24,
24,
24,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.806015 | 0 | 0.016886 | 33 | 33 | [
"Cr",
"Mg",
"N"
] |
mp-1101675 | mp-1101675 | NiPtO2 | # generated using pymatgen
data_NiPtO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.92326900
_cell_length_b 6.31009697
_cell_length_c 2.92326148
_cell_angle_alpha 103.39610590
_cell_angle_beta 59.99916899
_cell_angle_gamma 103.39616758
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NiPtO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.92324500
_cell_length_b 2.92324500
_cell_length_c 18.24031201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.092522411574061,
1.253775921270435,
3.832040812060758
],
[
0,
0,
0
],
[
3.735335577082688,
2.238045185608262,
3.242951634115257
],
[
0.44970924606543394,
0.2695066569326075,
4.421129990006259
]
] | [
[
2.843794902508379,
0,
0.6770023624983579
],
[
1.3412499206397426,
2.50755184254087,
0.6771243586474224
],
[
0,
0,
6.309954902975735
]
] | [
28,
78,
8,
8
] | [
1,
1,
1
] | -0.947005 | 0 | 0.031886 | 166 | 166 | [
"Ni",
"O",
"Pt"
] |
mp-1184088 | mp-1184088 | Er2TlIn | # generated using pymatgen
data_Er2TlIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30267578
_cell_length_b 5.30267578
_cell_length_c 5.30267578
_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_Er2TlIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49911600
_cell_length_b 7.49911600
_cell_length_c 7.49911600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.592251933512463,
3.2472124831036964,
7.95401367
],
[
1.5307506445041543,
1.0824041610345656,
2.65133789
],
[
0,
0,
0
],
[
3.061501289008309,
2.1648083220691303,
5.3026757799999995
]
] | [
[
4.592251933512464,
0,
2.6513378899999998
],
[
1.5307506445041532,
4.329616644138262,
2.65133789
],
[
0,
0,
5.3026757799999995
]
] | [
68,
68,
81,
49
] | [
1,
1,
1
] | -0.367431 | 0 | 0 | 225 | 225 | [
"Er",
"In",
"Tl"
] |
mp-505569 | mp-505569 | CeH2 | # generated using pymatgen
data_CeH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85823906
_cell_length_b 3.85823906
_cell_length_c 3.85823906
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce... | # generated using pymatgen
data_CeH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45637401
_cell_length_b 5.45637401
_cell_length_c 5.45637401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce... | [
[
0,
0,
0
],
[
3.3413330398333927,
2.362679250668853,
5.787358589999998
],
[
1.113777679944463,
0.7875597502229512,
1.929119529999999
]
] | [
[
3.341333039833393,
0,
1.9291195299999995
],
[
1.1137776799444636,
3.1502390008918035,
1.9291195299999992
],
[
0,
0,
3.8582390599999994
]
] | [
58,
1,
1
] | [
1,
1,
1
] | -0.624972 | 0 | 0 | 225 | 225 | [
"Ce",
"H"
] |
mp-1215451 | mp-1215451 | ZnCdSe2 | # generated using pymatgen
data_ZnCdSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22496852
_cell_length_b 4.22496852
_cell_length_c 6.92533400
_cell_angle_alpha 90.00010440
_cell_angle_beta 89.99989560
_cell_angle_gamma 119.99587401
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZnCdSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22496852
_cell_length_b 4.22496852
_cell_length_c 6.92533400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.224792858152825,
2.439388122313337,
0.0008828566379148689
],
[
2.112396429076413,
1.2196940611566682,
3.442851826368958
],
[
2.112396429076413,
1.2196940611566682,
0.7516808846369576
],
[
4.224792858152825,
2.439388122313337,
4.447432058017915
]
] | [
[
4.224968519992986,
0,
0.000007698415436151644
],
[
2.112220767236251,
3.6590821834700056,
0.000007698415436151644
],
[
0,
0,
6.925334
]
] | [
30,
48,
34,
34
] | [
1,
1,
1
] | -0.874792 | 0.6857 | 0.028778 | 156 | 156 | [
"Cd",
"Se",
"Zn"
] |
mp-472 | mp-472 | UAl2 | # generated using pymatgen
data_UAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45946822
_cell_length_b 5.45946822
_cell_length_c 5.45946822
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UA... | # generated using pymatgen
data_UAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72085400
_cell_length_b 7.72085400
_cell_length_c 7.72085400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UA... | [
[
3.152025446449206,
2.2288185676567887,
5.459468219999999
],
[
1.5760127232246026,
1.114409283828393,
2.729734109999999
],
[
3.1520254464492057,
3.900432493399381,
8.189202329999997
],
[
5.516044531286111,
3.9004324933993804,
6.824335274999998
],
[
... | [
[
4.72803816967381,
0,
2.729734109999999
],
[
1.5760127232246024,
4.457637135313578,
2.729734109999999
],
[
0,
0,
5.459468219999999
]
] | [
92,
92,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.159625 | 0 | 0.039422 | 227 | 227 | [
"U",
"Al"
] |
mp-866116 | mp-866116 | HoTaRu2 | # generated using pymatgen
data_HoTaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61967002
_cell_length_b 4.61967002
_cell_length_c 4.61967002
_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_HoTaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53320000
_cell_length_b 6.53320000
_cell_length_c 6.53320000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.667167729614243,
1.8859723881721586,
4.619670019999999
],
[
0,
0,
0
],
[
4.000751594421365,
2.828958582258239,
6.92950503
],
[
1.3335838648071214,
0.9429861940860793,
2.3098350099999996
]
] | [
[
4.000751594421366,
0,
2.3098350100000005
],
[
1.3335838648071208,
3.771944776344319,
2.30983501
],
[
0,
0,
4.619670019999999
]
] | [
67,
73,
44,
44
] | [
1,
1,
1
] | -0.394906 | 0 | 0 | 225 | 225 | [
"Ho",
"Ta",
"Ru"
] |
mp-752451 | mp-752451 | Zn(CuO2)2 | # generated using pymatgen
data_Zn(CuO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15748439
_cell_length_b 6.15748439
_cell_length_c 6.15748439
_cell_angle_alpha 127.40703594
_cell_angle_beta 127.40703594
_cell_angle_gamma 77.58759503
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Zn(CuO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45573000
_cell_length_b 5.45573000
_cell_length_c 9.59835800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.3270144332233422,
3.557303041513411,
0.6617657183386885
],
[
1.8483883976826632,
2.3715353610089407,
3.740507913415304
],
[
4.130449344371645,
0.5928838402522344,
2.2011368160302287
],
[
4.130449344371644,
0.5928838402522351,
-0.8776053789697702
],
... | [
[
4.891136326601305,
0,
-2.416976476431462
],
[
-1.1943595312359787,
4.743070722017882,
-2.4169764767379283
],
[
0,
0,
6.15748439
]
] | [
30,
30,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.079198 | 0.5386 | 0.050463 | 88 | 88 | [
"Cu",
"O",
"Zn"
] |
mp-3055 | mp-3055 | NdB2Rh3 | # generated using pymatgen
data_NdB2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51604107
_cell_length_b 5.51604107
_cell_length_c 3.12538100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001279
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdB2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51604107
_cell_length_b 5.51604107
_cell_length_c 3.12538100
_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
],
[
3.1253810000000004,
1.5923436930906143,
2.758020890455101
],
[
3.1253810000000013,
3.1846873861812286,
7.109102031959128e-7
],
[
1.5626905000000009,
2.3885155396359212,
1.3790108006826518
],
[
1.5626905,
8.113697132970811e-17,
... | [
[
3.125381,
0,
1.913743918882977e-16
],
[
1.82891916639014e-15,
4.7770310792718425,
-2.758019468634695
],
[
0,
0,
5.51604107
]
] | [
60,
5,
5,
45,
45,
45
] | [
1,
1,
1
] | -0.652751 | 0 | 0 | 191 | 191 | [
"Nd",
"B",
"Rh"
] |
mp-27624 | mp-27624 | CaV2O6 | # generated using pymatgen
data_CaV2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69811500
_cell_length_b 5.55490107
_cell_length_c 7.26699124
_cell_angle_alpha 102.04773577
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.44303377
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaV2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.47624248
_cell_length_b 3.69811500
_cell_length_c 7.26699124
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.78830650
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0.0000039387703262204425,
2.4650477206623256,
4.326866979901493
],
[
1.8490540599269065,
2.6431395620881375,
1.7806688759776639
],
[
1.849055905918915,
2.6117395348610706,
3.7914436059254153
],
[
0.0000020927783181361224,
2.49644... | [
[
3.698115,
0,
2.2644423488144073e-16
],
[
-1.8490570013027672,
5.108187282750463,
-1.1594553841208435
],
[
0,
0,
7.26699124
]
] | [
20,
23,
23,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.699837 | 2.9105 | 0 | 12 | 12 | [
"Ca",
"O",
"V"
] |
mp-2582 | mp-2582 | TiSi2 | # generated using pymatgen
data_TiSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95046852
_cell_length_b 4.91218733
_cell_length_c 4.77905391
_cell_angle_alpha 75.74538104
_cell_angle_beta 53.13927448
_cell_angle_gamma 51.11534448
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TiSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80850600
_cell_length_b 8.26049000
_cell_length_c 8.56718200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
-0.8924560153853742,
2.804271286351745,
1.2793403966442198
],
[
0,
0,
0
],
[
3.9935454204759027,
0.32404663373728093,
1.2793403952285443
],
[
1.5873664562588843,
1.5454675571638825,
1.2793403959257128
],
[
-0.2540895206174992,
2.4802246526144... | [
[
4.631911915243778,
0,
-1.1767532699564167
],
[
-2.733911992261758,
3.739028381802327,
-1.1767532678222343
],
[
0,
0,
4.91218733
]
] | [
22,
22,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.506549 | 0 | 0.007506 | 70 | 70 | [
"Ti",
"Si"
] |
mp-1216518 | mp-1216518 | V3MoO6 | # generated using pymatgen
data_V3MoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63842749
_cell_length_b 5.63842749
_cell_length_c 5.63842756
_cell_angle_alpha 55.29750152
_cell_angle_beta 55.29750152
_cell_angle_gamma 55.29750766
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V3MoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23302375
_cell_length_b 5.23302375
_cell_length_c 14.28191770
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.21359061618511,
1.5136639475135187,
7.051406947843411
],
[
0.9430242707861871,
0.6448445479857015,
3.8383204615338866
],
[
4.110251900001446,
2.8106100878550424,
3.4309344466030463
],
[
5.374570625115084,
3.6751573344768786,
6.6559468037225376
],
[... | [
[
4.635459586685431,
0,
2.428384105435275
],
[
1.6816488918629924,
4.3196692679289495,
2.4283841054352746
],
[
0,
0,
5.63842756
]
] | [
23,
23,
23,
42,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.328856 | 1.1107 | 0.026893 | 146 | 146 | [
"Mo",
"O",
"V"
] |
mp-1188655 | mp-1188655 | Ir2S3 | # generated using pymatgen
data_Ir2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06627000
_cell_length_b 6.19618900
_cell_length_c 8.55508200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I... | # generated using pymatgen
data_Ir2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06627000
_cell_length_b 6.19618900
_cell_length_c 8.55508200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I... | [
[
4.54475242368,
3.286625942703,
0.9263699442060006
],
[
4.5546525763200005,
0.188531442703,
3.3511710557940004
],
[
4.5546525763200005,
2.9095630572970004,
5.203910944206001
],
[
4.54475242368,
6.007657557297001,
7.628712055794001
],
[
1.521517576... | [
[
6.06627,
0,
3.714519069131807e-16
],
[
-3.79407151288102e-16,
6.196189,
3.79407151288102e-16
],
[
0,
0,
8.555082
]
] | [
77,
77,
77,
77,
77,
77,
77,
77,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.66688 | 0.781 | 0.000497 | 60 | 60 | [
"Ir",
"S"
] |
mp-1219370 | mp-1219370 | Sm(InCu)6 | # generated using pymatgen
data_Sm(InCu)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16312435
_cell_length_b 7.16312435
_cell_length_c 7.16312435
_cell_angle_alpha 136.19799771
_cell_angle_beta 98.71353768
_cell_angle_gamma 97.28295864
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sm(InCu)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34374800
_cell_length_b 9.33135799
_cell_length_c 9.46633599
_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
],
[
6.5805645155286,
4.412674783746804,
5.120531095777412
],
[
5.779056199918764,
2.2327996711528124,
7.114244995362782
],
[
4.099002863415789,
2.27031337445072,
4.130173593774943
],
[
3.3025295567329542,
4.375161080448894,
6.111... | [
[
4.958088295298621,
0,
1.9932393497552385
],
[
2.443444124850122,
6.645474454899615,
1.0851730422264507
],
[
0,
0,
7.163124349403269
]
] | [
62,
49,
49,
49,
49,
49,
49,
29,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.125746 | 0 | 0.017159 | 71 | 71 | [
"Cu",
"In",
"Sm"
] |
mp-1189835 | mp-1189835 | Er3Pt | # generated using pymatgen
data_Er3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48642900
_cell_length_b 6.96676000
_cell_length_c 9.46786200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | # generated using pymatgen
data_Er3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48642900
_cell_length_b 6.96676000
_cell_length_c 9.46786200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | [
[
2.0799253502819997,
4.74510900332,
0.5763939706980005
],
[
1.163289149718,
1.26172900332,
4.157537029302
],
[
4.406503649718,
2.2216509966799998,
5.310324970698001
],
[
5.323139850282,
5.70503099668,
8.891468029302
],
[
4.406503649718,
2.2216... | [
[
6.486429,
0,
3.971792256373284e-16
],
[
-4.265910167213907e-16,
6.96676,
4.265910167213907e-16
],
[
0,
0,
9.467862
]
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.729715 | 0 | 0.001338 | 62 | 62 | [
"Er",
"Pt"
] |
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