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-542065 | mp-542065 | CdAgSb | # generated using pymatgen
data_CdAgSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73385221
_cell_length_b 4.73385221
_cell_length_c 4.73385221
_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_CdAgSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69467800
_cell_length_b 6.69467800
_cell_length_c 6.69467800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7330908477474045,
1.9325870720410814,
4.733852209999999
],
[
4.099636271621107,
2.898880608061621,
7.1007783149999995
],
[
0,
0,
0
]
] | [
[
4.099636271621108,
0,
2.3669261049999997
],
[
1.366545423873702,
3.865174144082161,
2.3669261049999997
],
[
0,
0,
4.73385221
]
] | [
48,
47,
51
] | [
1,
1,
1
] | -0.058468 | 0 | 0.032334 | 216 | 216 | [
"Cd",
"Ag",
"Sb"
] |
mp-772649 | mp-772649 | LiVFeO4 | # generated using pymatgen
data_LiVFeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97014759
_cell_length_b 5.96610641
_cell_length_c 5.96581276
_cell_angle_alpha 59.92180125
_cell_angle_beta 90.53846800
_cell_angle_gamma 60.75868049
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiVFeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95890659
_cell_length_b 6.03643591
_cell_length_c 8.40024631
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5828153701602035,
0.00005878560420858423,
4.47039813851887
],
[
0.00006480095783348552,
0.00007838080561072047,
2.985200035897241
],
[
6.001668864687164,
3.0614171007418616,
7.487331936528524
],
[
2.5684445692356244,
1.8375792019372967,
1.5092415554347... | [
[
5.165755666377309,
0,
2.97044377123188
],
[
3.404340406309553,
4.89880035066513,
0.05606611873611245
],
[
0,
0,
5.970147589999999
]
] | [
3,
3,
23,
23,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.204801 | 1.9984 | 0.015913 | 74 | 74 | [
"Fe",
"Li",
"O",
"V"
] |
mp-1217759 | mp-1217759 | SrTaNO2 | # generated using pymatgen
data_SrTaNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05545600
_cell_length_b 4.07567200
_cell_length_c 4.09785200
_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_SrTaNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05545600
_cell_length_b 4.07567200
_cell_length_c 4.09785200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.484503819013656e-16,
4.057502654224,
2.484503819013656e-16
],
[
2.027728,
1.9916953172879999,
2.0489260000000002
],
[
2.027728,
2.114690946904,
2.536500052026667e-16
],
[
-1.235728334426217e-16,
2.018097520504,
2.048926
],
[
2.027728,
0.00... | [
[
4.055456,
0,
2.4832506047414646e-16
],
[
-2.4956293345872457e-16,
4.075672,
2.4956293345872457e-16
],
[
0,
0,
4.097852
]
] | [
38,
73,
7,
8,
8
] | [
1,
1,
1
] | -2.686351 | 0.7818 | 0.063834 | 25 | 25 | [
"N",
"O",
"Sr",
"Ta"
] |
mp-1186727 | mp-1186727 | Pr3Sm | # generated using pymatgen
data_Pr3Sm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24184000
_cell_length_b 5.24184000
_cell_length_c 5.24184000
_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_Pr3Sm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24184000
_cell_length_b 5.24184000
_cell_length_c 5.24184000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
-1.6048506444106404e-16,
2.62092,
2.62092
],
[
2.62092,
0,
2.62092
],
[
2.62092,
2.62092,
3.209701288821281e-16
],
[
0,
0,
0
]
] | [
[
5.24184,
0,
3.209701288821281e-16
],
[
-3.209701288821281e-16,
5.24184,
3.209701288821281e-16
],
[
0,
0,
5.24184
]
] | [
59,
59,
59,
62
] | [
1,
1,
1
] | 0.01117 | 0 | 0.01117 | 221 | 221 | [
"Pr",
"Sm"
] |
mp-22965 | mp-22965 | BiTeI | # generated using pymatgen
data_BiTeI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42519450
_cell_length_b 4.42519450
_cell_length_c 7.37806500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000750
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BiTeI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42519450
_cell_length_b 4.42519450
_cell_length_c 7.37806500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.212596999174527,
1.2774436661671067,
0.5700661922250012
],
[
0,
0,
2.2758600640949997
],
[
-3.117948121300268e-16,
2.554887332334214,
5.865355089180001
]
] | [
[
4.425193998349054,
0,
1.2535554363642478e-15
],
[
-2.2125969991745276,
3.83233099850132,
2.709650140014736e-16
],
[
0,
0,
7.378065
]
] | [
83,
52,
53
] | [
1,
1,
1
] | -0.637097 | 1.3295 | 0 | 156 | 156 | [
"Bi",
"Te",
"I"
] |
mp-690785 | mp-690785 | Na2H6Pt | # generated using pymatgen
data_Na2H6Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21280250
_cell_length_b 5.21280250
_cell_length_c 5.21280250
_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_Na2H6Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37201599
_cell_length_b 7.37201599
_cell_length_c 7.37201599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5048064633036766,
1.0640588545753749,
2.60640125
],
[
4.514419389911031,
3.1921765637261252,
7.819203749999999
],
[
4.672026799651603,
3.3036218319189308,
5.212802499999999
],
[
2.178405990085228,
3.3036218319189317,
6.65249514566
],
[
2.178405... | [
[
4.514419389911031,
0,
2.6064012499999993
],
[
1.5048064633036768,
4.256235418301501,
2.60640125
],
[
0,
0,
5.2128025
]
] | [
11,
11,
1,
1,
1,
1,
1,
1,
78
] | [
1,
1,
1
] | -0.347081 | 3.7491 | 0 | 225 | 225 | [
"Na",
"H",
"Pt"
] |
mp-1224005 | mp-1224005 | In3SbTe2 | # generated using pymatgen
data_In3SbTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42809632
_cell_length_b 4.42809632
_cell_length_c 10.75644700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000483
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_In3SbTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42809632
_cell_length_b 4.42809632
_cell_length_c 10.75644700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
5.3782235
],
[
2.2140479983624726,
1.2782813322819508,
9.068480798078001
],
[
2.0620187051456838e-16,
2.556562664563902,
1.6879662019220008
],
[
0,
0,
0
],
[
2.2140479983624726,
1.2782813322819508,
3.531492140358001
],
[
2.0... | [
[
4.428095996724944,
0,
1.2543775055982235e-15
],
[
-2.2140479983624717,
3.8348439968458528,
2.711426992302087e-16
],
[
0,
0,
10.756447
]
] | [
49,
49,
49,
51,
52,
52
] | [
1,
1,
1
] | -0.352716 | 0 | 0.050203 | 164 | 164 | [
"In",
"Sb",
"Te"
] |
mp-20082 | mp-20082 | Yb(As2Rh3)2 | # generated using pymatgen
data_Yb(As2Rh3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29181969
_cell_length_b 7.29181969
_cell_length_c 3.80897400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999717
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Yb(As2Rh3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29181969
_cell_length_b 7.29181969
_cell_length_c 3.80897400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
1.9044870000000005,
1.1888748878671471,
5.2326206885516555
],
[
3.808974000000002,
4.209934180958217,
-2.0794050865065435e-7
],
[
1.9044870000000016,
3.937145180801757,
3.6459060046234635
],
[
1.9044870000000005,
1.18887488786714... | [
[
3.808974,
0,
2.3323239085677454e-16
],
[
2.4177033344638933e-15,
6.314901271437324,
-3.6459101569107624
],
[
0,
0,
7.29181969
]
] | [
70,
33,
33,
33,
33,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.68949 | 0 | 0 | 187 | 187 | [
"Yb",
"As",
"Rh"
] |
mp-1111249 | mp-1111249 | K2LiPrBr6 | # generated using pymatgen
data_K2LiPrBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.94707412
_cell_length_b 7.94707412
_cell_length_c 7.94707412
_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_K2LiPrBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.23886000
_cell_length_b 11.23886000
_cell_length_c 11.23886000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.2941226912259562,
1.6221897118398028,
3.97353706
],
[
6.882368073677862,
4.866569135519412,
11.920611179999998
],
[
4.588245382451908,
3.244379423679607,
7.94707412
],
[
0,
0,
0
],
[
3.474806699001537,
4.819019510685963,
6.0185417491513... | [
[
6.8823680736778625,
0,
3.973537059999999
],
[
2.2941226912259522,
6.488758847359216,
3.9735370600000004
],
[
0,
0,
7.947074119999999
]
] | [
19,
19,
3,
59,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.0634 | 3.9597 | 0.068904 | 225 | 225 | [
"Br",
"K",
"Li",
"Pr"
] |
mp-1217910 | mp-1217910 | TaMoS4 | # generated using pymatgen
data_TaMoS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27977400
_cell_length_b 5.68555000
_cell_length_c 6.57839963
_cell_angle_alpha 73.17806953
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaMoS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68555000
_cell_length_b 3.27977400
_cell_length_c 6.57839963
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.82193047
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6398869999999999,
1.8314451507948906,
2.737087484917726
],
[
3.2797739999999997,
4.526560395745891,
1.9202125936673384
],
[
-1.9548488573192926e-16,
3.1925104588201836,
3.9559467999024527
],
[
1.639887,
0.42049610153293315,
4.7670734369853625
],
[
... | [
[
3.279774,
0,
2.0082823655133557e-16
],
[
-3.332422214432452e-16,
5.442258480980172,
-1.6453879265083344
],
[
0,
0,
6.57839963
]
] | [
73,
42,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.276612 | 0 | 0.019077 | 6 | 6 | [
"Mo",
"S",
"Ta"
] |
mp-1205488 | mp-1205488 | Yb3(CuSi)4 | # generated using pymatgen
data_Yb3(CuSi)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81477953
_cell_length_b 7.81477953
_cell_length_c 7.81477953
_cell_angle_alpha 149.09246244
_cell_angle_beta 130.25331120
_cell_angle_gamma 59.72403286
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Yb3(CuSi)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16466400
_cell_length_b 6.57400800
_cell_length_c 13.55437601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.04734640942007173,
3.7393924472755016,
0.17126213229063042
],
[
3.2023143742944185,
2.175617585002134,
3.768679518463868
],
[
0,
0,
0
],
[
2.411328509217952,
2.1363005133175843,
0.9075215306407484
],
[
0.8383322744965392,
3.77870951896005,
... | [
[
4.0140937849080816,
0,
-1.109719486385972
],
[
-0.7644330011935915,
5.915010032277635,
-2.7651183928595287
],
[
0,
0,
7.81477953
]
] | [
70,
70,
70,
29,
29,
29,
29,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.397957 | 0 | 0.035027 | 71 | 71 | [
"Cu",
"Si",
"Yb"
] |
mp-1287707 | mp-1287707 | Na(CoO2)3 | # generated using pymatgen
data_Na(CoO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90009501
_cell_length_b 5.91252481
_cell_length_c 8.46932236
_cell_angle_alpha 89.99996518
_cell_angle_beta 89.99998473
_cell_angle_gamma 73.67293110
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Na(CoO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90009501
_cell_length_b 8.46932236
_cell_length_c 5.91252481
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.32706890
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.069031802396727,
2.8370383138524815,
7.016392679843335
],
[
1.6189777351720638,
2.8370439879404574,
2.846605856149522
],
[
0,
0,
2.8280591838064804
],
[
2.450047504999913,
0,
1.411616487997154
],
[
2.450047504999913,
0,
4.23998056740859... | [
[
4.900095009999826,
0,
0.0000013059330282452294
],
[
-1.6621297394656784,
5.674087975880915,
-0.0000035931811307313157
],
[
0,
0,
8.46932236
]
] | [
11,
11,
27,
27,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.366088 | 0.8925 | 0.007208 | 13 | 13 | [
"Co",
"Na",
"O"
] |
mp-554116 | mp-554116 | BaPb2BrF5 | # generated using pymatgen
data_BaPb2BrF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04260200
_cell_length_b 6.04260200
_cell_length_c 9.87400200
_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_BaPb2BrF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04260200
_cell_length_b 6.04260200
_cell_length_c 9.87400200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.021301,
3.021301,
3.700026598910697e-16
],
[
0,
0,
0
],
[
-1.8500132994553485e-16,
3.021301,
3.1749260990880006
],
[
3.021301,
0,
6.699075900912001
],
[
3.021301,
0,
2.7254417800440005
],
[
-1.8500132994553485e-16,
3.021301,... | [
[
6.042602,
0,
3.700026598910697e-16
],
[
-3.700026598910697e-16,
6.042602,
3.700026598910697e-16
],
[
0,
0,
9.874002
]
] | [
56,
56,
82,
82,
82,
82,
35,
35,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.945029 | 3.7525 | 0.00133 | 129 | 129 | [
"Ba",
"Br",
"F",
"Pb"
] |
mp-571232 | mp-571232 | YbBr2 | # generated using pymatgen
data_YbBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67976800
_cell_length_b 7.27461500
_cell_length_c 8.13198700
_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_YbBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67976800
_cell_length_b 7.27461500
_cell_length_c 8.13198700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
-1.1136042468474152e-16,
1.81865375,
5.2959727977240005
],
[
3.3398839999999996,
5.45596125,
6.902007702276
],
[
-3.3408127405422457e-16,
5.45596125,
2.8360142022760004
],
[
3.339884,
1.81865375,
1.2299792977240003
],
[
1.7476009827680001,
0.... | [
[
6.679768,
0,
4.0901782501234586e-16
],
[
-4.454416987389661e-16,
7.274615,
4.454416987389661e-16
],
[
0,
0,
8.131987
]
] | [
70,
70,
70,
70,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.45648 | 4.4753 | 0.000804 | 60 | 60 | [
"Br",
"Yb"
] |
mp-865860 | mp-865860 | Li2TmIn | # generated using pymatgen
data_Li2TmIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80896958
_cell_length_b 4.80896958
_cell_length_c 4.80896958
_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_Li2TmIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80091000
_cell_length_b 6.80091000
_cell_length_c 6.80091000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.164689822306581,
2.944880414891581,
7.21345437
],
[
1.3882299407688599,
0.9816268049638596,
2.40448479
],
[
0,
0,
0
],
[
2.776459881537721,
1.96325360992772,
4.808969579999999
]
] | [
[
4.164689822306581,
0,
2.40448479
],
[
1.3882299407688596,
3.926507219855442,
2.40448479
],
[
0,
0,
4.808969579999999
]
] | [
3,
3,
69,
49
] | [
1,
1,
1
] | -0.259617 | 0 | 0.000426 | 225 | 225 | [
"In",
"Li",
"Tm"
] |
mp-1078453 | mp-1078453 | BaAlGeF | # generated using pymatgen
data_BaAlGeF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28584200
_cell_length_b 4.28584200
_cell_length_c 9.92161200
_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_BaAlGeF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28584200
_cell_length_b 4.28584200
_cell_length_c 9.92161200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.3121606717378226e-16,
2.142921,
8.338549354116001
],
[
2.142921,
0,
1.583062645884
],
[
0,
0,
4.960806
],
[
2.142921,
2.142921,
4.960806
],
[
-1.3121606717378226e-16,
2.142921,
3.41100059754
],
[
2.142921,
0,
6.51061140... | [
[
4.285842,
0,
2.624321343475645e-16
],
[
-2.624321343475645e-16,
4.285842,
2.624321343475645e-16
],
[
0,
0,
9.921612
]
] | [
56,
56,
13,
13,
32,
32,
9,
9
] | [
1,
1,
1
] | -1.815239 | 0 | 0 | 129 | 129 | [
"Al",
"Ba",
"F",
"Ge"
] |
mp-1104574 | mp-1104574 | Er3Ga8Rh3 | # generated using pymatgen
data_Er3Ga8Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.12823789
_cell_length_b 8.12823789
_cell_length_c 8.12823789
_cell_angle_alpha 150.10398995
_cell_angle_beta 105.21952524
_cell_angle_gamma 82.56221885
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Er3Ga8Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19323400
_cell_length_b 9.87159000
_cell_length_c 12.21644401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.8258548192772492,
3.8390726618417754,
5.671829782607747
],
[
2.02196107087148,
6.3574352247020665,
8.682929534863586
],
[
3.629748567683019,
1.3207100989814837,
2.6607300303519072
],
[
2.0641602680685986,
2.609832308101334,
8.52486636757546
],
[
... | [
[
4.051336232495553,
0,
1.081612745774665
],
[
1.6003734060589456,
7.678145323683551,
2.133808929123539
],
[
0,
0,
8.12823789031729
]
] | [
68,
68,
68,
31,
31,
31,
31,
31,
31,
31,
31,
45,
45,
45
] | [
1,
1,
1
] | -0.697629 | 0 | 0.040486 | 71 | 71 | [
"Er",
"Ga",
"Rh"
] |
mp-1211797 | mp-1211797 | La5CoGe3 | # generated using pymatgen
data_La5CoGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.05948735
_cell_length_b 9.05948735
_cell_length_c 7.15458300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999524
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La5CoGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.05948735
_cell_length_b 9.05948735
_cell_length_c 7.15458300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.365937250000003,
5.975916861925828,
3.4501965469340465
],
[
1.7886457500000006,
1.869829704758469,
1.0795464762596036
],
[
5.365937250000003,
7.845746566684297,
-2.37065106360495
],
[
1.788645750000003,
7.845746566684297,
2.37064975999225
],
[
... | [
[
7.154583,
0,
4.3809185850920336e-16
],
[
3.003797972492108e-15,
7.845746566684297,
-4.52974432680635
],
[
0,
0,
9.05948735
]
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
27,
27,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.582424 | 0 | 0.044106 | 193 | 193 | [
"Co",
"Ge",
"La"
] |
mp-972238 | mp-972238 | Ti2VIr | # generated using pymatgen
data_Ti2VIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39835267
_cell_length_b 4.39835267
_cell_length_c 4.39835267
_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_Ti2VIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22021000
_cell_length_b 6.22021000
_cell_length_c 6.22021000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2696950490077041,
0.8978099791923324,
2.1991763349999998
],
[
3.809085147023114,
2.693429937577001,
6.597529004999999
],
[
0,
0,
0
],
[
2.5393900980154096,
1.7956199583846664,
4.39835267
]
] | [
[
3.8090851470231146,
0,
2.1991763349999998
],
[
1.2696950490077041,
3.591239916769336,
2.1991763349999998
],
[
0,
0,
4.39835267
]
] | [
22,
22,
23,
77
] | [
1,
1,
1
] | -0.551286 | 0 | 0 | 225 | 225 | [
"Ti",
"V",
"Ir"
] |
mp-1104438 | mp-1104438 | Hf(GaFe)6 | # generated using pymatgen
data_Hf(GaFe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98791100
_cell_length_b 6.50755884
_cell_length_c 6.50755884
_cell_angle_alpha 80.42937739
_cell_angle_beta 67.46549696
_cell_angle_gamma 67.46549696
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Hf(GaFe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98791100
_cell_length_b 8.40325600
_cell_length_c 8.59647200
_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
],
[
1.505507454228283,
4.018695122547918,
2.8791240188980605
],
[
0.745674884250794,
1.9904517987798436,
4.710402201792828
],
[
3.0535299246766012,
3.9626117543311654,
5.6557831695483305
],
[
3.8047310032652693,
2.0465351669965957,
... | [
[
4.607078589462795,
0,
1.9115655925012127
],
[
2.251182338479077,
6.009146921327761,
1.0819673806908885
],
[
0,
0,
6.50755884
]
] | [
72,
31,
31,
31,
31,
31,
31,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.285603 | 0 | 0 | 71 | 71 | [
"Fe",
"Ga",
"Hf"
] |
mp-1223464 | mp-1223464 | KCrSnS4 | # generated using pymatgen
data_KCrSnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68375576
_cell_length_b 7.89862778
_cell_length_c 6.27876195
_cell_angle_alpha 74.48586855
_cell_angle_beta 90.00000210
_cell_angle_gamma 90.00000408
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KCrSnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27876195
_cell_length_b 3.68375576
_cell_length_c 7.89862778
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.51413145
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8418778071786348,
3.9856683082734623,
2.8768483800022207
],
[
1.8418778246107326,
3.0315724391084617,
7.023658306777381
],
[
-2.4694237261739606e-10,
0.013515682564042628,
0.025425710379755474
],
[
-4.566090483261704e-8,
2.4991186760024613,
0.671246882... | [
[
3.68375575999999,
0,
2.623181609036772e-7
],
[
-1.1053821513761826e-7,
6.0499921951845925,
-1.6794183704405814
],
[
0,
0,
7.89862778
]
] | [
19,
24,
50,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.055757 | 0.103 | 0 | 6 | 6 | [
"Cr",
"K",
"S",
"Sn"
] |
mp-1220595 | mp-1220595 | Nd2In3Cu | # generated using pymatgen
data_Nd2In3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80676423
_cell_length_b 4.80676423
_cell_length_c 7.72979700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000317
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Nd2In3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80676423
_cell_length_b 4.80676423
_cell_length_c 7.72979700
_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,
2.1245347054500003
],
[
0,
0,
5.694100851470999
],
[
2.4033819998430674,
1.3875933332227428,
3.9942566527950003
],
[
2.4033819998430674,
1.3875933332227428,
7.3454792229570005
],
[
-1.1400792902214977e-15,
2.775186666445486,
0.48029... | [
[
4.806763999686135,
0,
1.3616454206017888e-15
],
[
-2.403381999843069,
4.162779999668229,
2.9432942142627457e-16
],
[
0,
0,
7.729797
]
] | [
60,
60,
49,
49,
49,
29
] | [
1,
1,
1
] | -0.417764 | 0 | 0.024153 | 156 | 156 | [
"Cu",
"In",
"Nd"
] |
mp-2030 | mp-2030 | RuS2 | # generated using pymatgen
data_RuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65582200
_cell_length_b 5.65582200
_cell_length_c 5.65582200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ru... | # generated using pymatgen
data_RuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65582200
_cell_length_b 5.65582200
_cell_length_c 5.65582200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ru... | [
[
-1.7315960772117952e-16,
2.827911,
2.827911
],
[
2.827911,
2.827911,
3.4631921544235905e-16
],
[
2.827911,
0,
2.827911
],
[
0,
0,
0
],
[
2.189928622578,
0.6379823774219999,
5.017839622577999
],
[
0.6379823774219996,
5.01783962... | [
[
5.655822,
0,
3.4631921544235905e-16
],
[
-3.4631921544235905e-16,
5.655822,
3.4631921544235905e-16
],
[
0,
0,
5.655822
]
] | [
44,
44,
44,
44,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.885101 | 0.6822 | 0 | 205 | 205 | [
"Ru",
"S"
] |
mp-1224451 | mp-1224451 | Hf5Sc5Si6 | # generated using pymatgen
data_Hf5Sc5Si6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90517949
_cell_length_b 7.90517949
_cell_length_c 5.69222500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.20603726
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Hf5Sc5Si6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88054800
_cell_length_b 13.70636401
_cell_length_c 5.69222500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.2718953257750005,
2.2863533560141844,
3.9624485921707167
],
[
4.271895325775001,
4.55768352137668,
0.007714935288040234
],
[
1.4203296742250016,
4.55768352137668,
0.00771493528803979
],
[
1.4203296742250007,
2.2863533560141844,
3.9624485921707167
],
... | [
[
5.692225,
0,
3.485482563138271e-16
],
[
2.61561243688333e-15,
6.831828400039993,
-3.927996632558862
],
[
0,
0,
7.90517949
]
] | [
72,
72,
72,
72,
72,
21,
21,
21,
21,
21,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.703768 | 0 | 0.042592 | 38 | 38 | [
"Hf",
"Sc",
"Si"
] |
mp-9006 | mp-9006 | Ho2CF2 | # generated using pymatgen
data_Ho2CF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64204123
_cell_length_b 3.64204123
_cell_length_c 6.42102800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998594
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ho2CF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64204123
_cell_length_b 3.64204123
_cell_length_c 6.42102800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8210210019975068,
1.051366667792392,
5.073202854576
],
[
-6.07677613412299e-17,
2.1027333355847846,
1.3478251454240002
],
[
0,
0,
0
],
[
-6.07677613412299e-17,
2.1027333355847846,
3.9638739521560002
],
[
1.8210210019975068,
1.05136666779239... | [
[
3.6420420039950128,
0,
1.0317065320250771e-15
],
[
-1.8210210019975066,
3.1541000033771764,
2.230107067341094e-16
],
[
0,
0,
6.421028
]
] | [
67,
67,
6,
9,
9
] | [
1,
1,
1
] | -2.609614 | 1.1355 | 0 | 164 | 164 | [
"Ho",
"C",
"F"
] |
mp-504985 | mp-504985 | Ba(GaPt)2 | # generated using pymatgen
data_Ba(GaPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47047400
_cell_length_b 8.47081200
_cell_length_c 8.68634469
_cell_angle_alpha 82.16889581
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba(GaPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47081200
_cell_length_b 6.47047400
_cell_length_c 8.68634469
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.83110419
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.7093451236719994,
4.177688055185443,
6.081285436343966
],
[
3.9445821236720007,
0.01821862681323856,
2.027970784879523
],
[
2.525891876328,
8.373594737184124,
5.504196967567454
],
[
5.761128876328,
4.214125308811919,
1.450882316103011
],
[
0.99... | [
[
6.470474,
0,
3.9620226365330857e-16
],
[
-5.138503687630677e-16,
8.391813363997363,
-1.154176937553024
],
[
0,
0,
8.68634469
]
] | [
56,
56,
56,
56,
31,
31,
31,
31,
31,
31,
31,
31,
78,
78,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.813711 | 0 | 0 | 14 | 14 | [
"Ba",
"Ga",
"Pt"
] |
mp-7739 | mp-7739 | Ba2ZnF6 | # generated using pymatgen
data_Ba2ZnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.69258861
_cell_length_b 8.69258861
_cell_length_c 8.69258861
_cell_angle_alpha 152.03696007
_cell_angle_beta 152.03696007
_cell_angle_gamma 39.95933091
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba2ZnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20041400
_cell_length_b 4.20041400
_cell_length_c 16.33883201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2428581246191173,
3.4505320305453444,
4.331699439337669
],
[
0.5804284241085407,
0.6175992879925051,
2.331174136241519
],
[
1.9116432743638292,
2.034065659268925,
-1.0148575172104062
],
[
2.372869270456139,
2.5248287490120567,
0.8375640190091242
],
... | [
[
4.075971295963568,
0,
-1.0148575174161618
],
[
-0.25268474723591017,
4.06813131853785,
-1.0148575170046503
],
[
0,
0,
8.69258861
]
] | [
56,
56,
30,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.623769 | 4.7908 | 0.026761 | 139 | 139 | [
"Ba",
"Zn",
"F"
] |
mp-1184593 | mp-1184593 | Ho2IrPd | # generated using pymatgen
data_Ho2IrPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88385360
_cell_length_b 4.88385360
_cell_length_c 4.88385360
_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_Ho2IrPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90681200
_cell_length_b 6.90681200
_cell_length_c 6.90681200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.229541285964083,
2.990737324613675,
7.325780399999999
],
[
1.4098470953213613,
0.9969124415378915,
2.4419268
],
[
2.8196941906427218,
1.9938248830757839,
4.883853599999999
],
[
0,
0,
0
]
] | [
[
4.229541285964085,
0,
2.4419267999999996
],
[
1.4098470953213604,
3.987649766151566,
2.4419268
],
[
0,
0,
4.883853599999999
]
] | [
67,
67,
77,
46
] | [
1,
1,
1
] | -0.938394 | 0 | 0 | 225 | 225 | [
"Ho",
"Ir",
"Pd"
] |
mp-13535 | mp-13535 | Tb2ZnNi2 | # generated using pymatgen
data_Tb2ZnNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32208292
_cell_length_b 5.32208292
_cell_length_c 5.32208292
_cell_angle_alpha 132.98094891
_cell_angle_beta 119.33522158
_cell_angle_gamma 80.11486046
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Tb2ZnNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24597400
_cell_length_b 5.37547000
_cell_length_c 8.14704201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1389827099244036,
1.3361203363866754,
2.70379249447592
],
[
3.9354692358157144,
3.150696917453894,
6.919402543405582
],
[
0,
0,
0
],
[
2.2647333506539726,
1.2080934928655884,
5.43800283419447
],
[
2.809718595086146,
3.278723760974981,
4... | [
[
3.8935317034993573,
0,
1.693725511265764
],
[
1.1809202422407612,
4.486817253840569,
2.60738660721043
],
[
0,
0,
5.322082919405307
]
] | [
65,
65,
30,
28,
28
] | [
1,
1,
1
] | -0.457873 | 0 | 0 | 71 | 71 | [
"Tb",
"Zn",
"Ni"
] |
mp-9575 | mp-9575 | LiBeSb | # generated using pymatgen
data_LiBeSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17242521
_cell_length_b 4.17242521
_cell_length_c 6.78078700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998748
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiBeSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17242521
_cell_length_b 4.17242521
_cell_length_c 6.78078700
_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,
5.746052465374
],
[
0,
0,
2.3556589653740008
],
[
2.0862129997943053,
1.2044753331053313,
6.731789033138002
],
[
4.3770816602381987e-16,
2.408950666210663,
3.3413955331380008
],
[
2.0862129997943053,
1.2044753331053313,
4.1350934322... | [
[
4.17242599958861,
0,
1.181952089911351e-15
],
[
-2.086212999794305,
3.6134259993159943,
2.5548735890541114e-16
],
[
0,
0,
6.780787
]
] | [
3,
3,
4,
4,
51,
51
] | [
1,
1,
1
] | -0.308157 | 0.9076 | 0.017807 | 186 | 186 | [
"Li",
"Be",
"Sb"
] |
mp-28865 | mp-28865 | Os(SCl6)2 | # generated using pymatgen
data_Os(SCl6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44628166
_cell_length_b 8.44628166
_cell_length_c 8.44628247
_cell_angle_alpha 78.64562470
_cell_angle_beta 78.64562470
_cell_angle_gamma 78.64562177
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Os(SCl6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.70463042
_cell_length_b 10.70463042
_cell_length_c 17.27106712
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0,
0,
0
],
[
7.630934911455316,
6.46375311669191,
9.315611042530021
],
[
2.0121929099896314,
1.7044200146178903,
2.4564233228959815
],
[
1.5854266451237633,
1.342929344518644,
4.42738067227367
],
[
6.945794031270016,
1.02697623962645,
8.4... | [
[
8.280973219529812,
0,
1.6628759477130015
],
[
1.3621546019151358,
8.168173131309802,
1.6628759477130015
],
[
0,
0,
8.44628247
]
] | [
76,
16,
16,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -0.820393 | 0.0541 | 0 | 166 | 166 | [
"Cl",
"Os",
"S"
] |
mp-1227940 | mp-1227940 | BaGaSi | # generated using pymatgen
data_BaGaSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27208240
_cell_length_b 4.27208240
_cell_length_c 5.13248000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000618
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaGaSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27208240
_cell_length_b 4.27208240
_cell_length_c 5.13248000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1360410004709642,
1.2332440002195098,
5.132480000000001
],
[
8.191980797589783e-16,
2.46648800043902,
2.5662400000000005
],
[
0,
0,
2.56624
]
] | [
[
4.272082000941928,
0,
1.2101823375139152e-15
],
[
-2.136041000470964,
3.69973200065853,
2.6158960184268717e-16
],
[
0,
0,
5.13248
]
] | [
56,
31,
14
] | [
1,
1,
1
] | -0.428512 | 0 | 0 | 187 | 187 | [
"Ba",
"Ga",
"Si"
] |
mp-626791 | mp-626791 | VHO2 | # generated using pymatgen
data_VHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15276700
_cell_length_b 4.64864300
_cell_length_c 10.07522000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_VHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15276700
_cell_length_b 4.64864300
_cell_length_c 10.07522000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
-8.33692057444253e-17,
1.361522453698,
6.5860000352600006
],
[
-2.0127808277201217e-16,
3.287120546302,
1.54839003526
],
[
1.5763835,
0.9629849920219999,
3.6511892014600003
],
[
1.5763834999999997,
3.685658007978,
8.68879920146
],
[
-1.8550947693... | [
[
3.152767,
0,
1.9305130075037015e-16
],
[
-2.8464728851643746e-16,
4.648643,
2.8464728851643746e-16
],
[
0,
0,
10.07522
]
] | [
23,
23,
23,
23,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.075192 | 0 | 0.00418 | 26 | 26 | [
"H",
"O",
"V"
] |
mp-765238 | mp-765238 | Li4V3OF11 | # generated using pymatgen
data_Li4V3OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71613124
_cell_length_b 6.38520632
_cell_length_c 6.06456228
_cell_angle_alpha 100.63083849
_cell_angle_beta 97.22386061
_cell_angle_gamma 100.58811156
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li4V3OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71613124
_cell_length_b 6.06456228
_cell_length_c 6.38520632
_cell_angle_alpha 100.63083849
_cell_angle_beta 100.58811156
_cell_angle_gamma 97.22386061
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.2210930540842595,
3.8708822586713127,
1.1842081661752464
],
[
1.3994431261473732,
5.030622045755637,
2.980783196026153
],
[
3.4541759547315705,
2.3386259443078043,
4.27749204981318
],
[
0.5317704998679403,
2.1744209835779613,
3.375649749040204
],
[... | [
[
5.618805511442211,
0,
-1.0503242249375095
],
[
-0.984942150417892,
5.878529364187282,
-1.118792707661634
],
[
0,
0,
6.38520632
]
] | [
3,
3,
3,
3,
23,
23,
23,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.126792 | 2.1408 | 0.03692 | 1 | 1 | [
"F",
"Li",
"O",
"V"
] |
mp-1094254 | mp-1094254 | Zr5Sn | # generated using pymatgen
data_Zr5Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56650188
_cell_length_b 5.56650188
_cell_length_c 5.14705100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999854
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zr5Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56650188
_cell_length_b 5.56650188
_cell_length_c 5.14705100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.152168019752281e-16,
1.606910703072032,
2.7832508990530123
],
[
1.2304336039504564e-15,
3.213821406144065,
-8.189397696213114e-8
],
[
2.5735255,
1.2109686149218805e-16,
1.7983196638546797
],
[
2.5735255000000006,
1.5573905359354618,
-0.8991598716124647... | [
[
5.147051,
0,
3.151659766099092e-16
],
[
1.8456504059256843e-15,
4.820732109216097,
-2.783251062840965
],
[
0,
0,
5.56650188
]
] | [
40,
40,
40,
40,
40,
50
] | [
1,
1,
1
] | -0.184715 | 0 | 0.066413 | 189 | 189 | [
"Sn",
"Zr"
] |
mp-4291 | mp-4291 | Ho(NiGe)2 | # generated using pymatgen
data_Ho(NiGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67327311
_cell_length_b 5.67327311
_cell_length_c 5.67327311
_cell_angle_alpha 138.13482920
_cell_angle_beta 138.13482920
_cell_angle_gamma 60.69656408
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ho(NiGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05377200
_cell_length_b 4.05377200
_cell_length_c 9.79173000
_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
],
[
0.531063655190678,
2.809110218856053,
1.3883484950973752
],
[
2.7011738031701653,
0.9363700729520175,
1.388348495410491
],
[
2.0298354271382353,
2.3521503868145923,
-0.3667172367913614
],
[
1.202402031222609,
1.3933299049934775,
... | [
[
3.7862288771599095,
0,
-1.4482880594329512
],
[
-0.5539914187990659,
3.7454802918080703,
-1.4482880600591828
],
[
0,
0,
5.67327311
]
] | [
67,
28,
28,
32,
32
] | [
1,
1,
1
] | -0.683193 | 0 | 0 | 139 | 139 | [
"Ho",
"Ni",
"Ge"
] |
mp-756552 | mp-756552 | Mg(NiO2)4 | # generated using pymatgen
data_Mg(NiO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.42530315
_cell_length_b 10.42529848
_cell_length_c 14.83749300
_cell_angle_alpha 18.41136805
_cell_angle_beta 18.41140775
_cell_angle_gamma 31.74818721
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Mg(NiO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70312152
_cell_length_b 5.70312152
_cell_length_c 14.83749300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.3782334829022864,
2.3431215286871128,
5.707912171847961
],
[
2.5016814040642132,
0.000004686233684905461,
1.3685453007037254
],
[
6.756446696444215,
4.686228998673171,
5.474199578398835
],
[
0.8765503257539283,
2.343112156219743,
1.368565904314988
],... | [
[
5.0033693086987565,
0,
2.737078718047999
],
[
1.7530841441989116,
4.686233684906855,
2.7371144512560197
],
[
0,
0,
5.941643992581536
]
] | [
12,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.186564 | 0.7473 | 0.036788 | 166 | 166 | [
"Mg",
"Ni",
"O"
] |
mp-677318 | mp-677318 | LiNi4O5 | # generated using pymatgen
data_LiNi4O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10153091
_cell_length_b 5.10153091
_cell_length_c 5.10153091
_cell_angle_alpha 99.59762802
_cell_angle_beta 99.59762802
_cell_angle_gamma 131.80089730
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiNi4O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58580600
_cell_length_b 6.58580600
_cell_length_c 4.16614800
_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
],
[
2.6576290679828913,
0.9096772681450914,
4.26173281257756
],
[
1.5300653661289583,
1.851770995013943,
1.6809550850933566
],
[
4.174458038314498,
2.805097087698296,
5.9722788527470785
],
[
3.0468943364605647,
3.7471908145671473,
... | [
[
3.8030156024629806,
0,
1.7011353516702692
],
[
1.9015078019804754,
4.656868082712239,
0.8505676761701648
],
[
0,
0,
5.10153091
]
] | [
3,
28,
28,
28,
28,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.315416 | 0 | 0.0147 | 87 | 87 | [
"Li",
"Ni",
"O"
] |
mp-510596 | mp-510596 | EuCuSeO | # generated using pymatgen
data_EuCuSeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02216300
_cell_length_b 4.02216300
_cell_length_c 8.99274000
_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_EuCuSeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02216300
_cell_length_b 4.02216300
_cell_length_c 8.99274000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0110815,
0,
5.62035458712
],
[
-1.2314322608997289e-16,
2.0110815,
3.37238541288
],
[
0,
0,
0
],
[
2.0110815,
2.0110815,
2.4628645217994577e-16
],
[
2.0110815,
0,
1.4749802220600001
],
[
-1.2314322608997289e-16,
2.0110815,
... | [
[
4.022163,
0,
2.4628645217994577e-16
],
[
-2.4628645217994577e-16,
4.022163,
2.4628645217994577e-16
],
[
0,
0,
8.99274
]
] | [
63,
63,
29,
29,
34,
34,
8,
8
] | [
1,
1,
1
] | -1.901449 | 0 | 0 | 129 | 129 | [
"Cu",
"Eu",
"O",
"Se"
] |
mp-755802 | mp-755802 | K2MgO2 | # generated using pymatgen
data_K2MgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57047800
_cell_length_b 6.11355900
_cell_length_c 10.45099000
_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_K2MgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57047800
_cell_length_b 6.11355900
_cell_length_c 10.45099000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.252715652968,
2.3050990802730005,
1.6278671043800004
],
[
2.4674766529679997,
3.808459919727,
1.6278671043800004
],
[
2.467476652968,
0.7516804197270001,
3.5976278956199996
],
[
5.252715652968,
5.361878580273,
3.59762789562
],
[
0.3177623470319... | [
[
5.570478,
0,
3.4109340262103746e-16
],
[
-3.743475230374247e-16,
6.113559,
3.743475230374247e-16
],
[
0,
0,
10.45099
]
] | [
19,
19,
19,
19,
19,
19,
19,
19,
12,
12,
12,
12,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.979675 | 2.5286 | 0 | 60 | 60 | [
"K",
"Mg",
"O"
] |
mp-1219327 | mp-1219327 | Si5GeW10 | # generated using pymatgen
data_Si5GeW10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01332300
_cell_length_b 7.31110798
_cell_length_c 7.31110798
_cell_angle_alpha 96.75076113
_cell_angle_beta 110.05100425
_cell_angle_gamma 69.94899575
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Si5GeW10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.71277000
_cell_length_b 9.71277000
_cell_length_c 5.01332300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9716504278619897,
3.433982765147154,
1.9090036948966833
],
[
5.092530353102722,
3.433982765147154,
7.980381039900971
],
[
3.532087877345165,
5.750664293929439,
4.94469145027129
],
[
3.5320929036195454,
1.1173012363648689,
4.9446932845263625
],
[
... | [
[
4.709454167055085,
0,
1.7188510554252474
],
[
2.354726613909627,
6.867965530294308,
0.8594253566509572
],
[
0,
0,
7.311108322721449
]
] | [
14,
14,
14,
14,
14,
32,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | [
1,
1,
1
] | -0.101471 | 0 | 0.060717 | 97 | 97 | [
"Ge",
"Si",
"W"
] |
mp-22921 | mp-22921 | TbBi | # generated using pymatgen
data_TbBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49268920
_cell_length_b 4.49268920
_cell_length_c 4.49268920
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb... | # generated using pymatgen
data_TbBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35362200
_cell_length_b 6.35362200
_cell_length_c 6.35362200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb... | [
[
0,
0,
0
],
[
2.5938553190053244,
1.834132685485459,
4.492689199999999
]
] | [
[
3.8907829785079864,
0,
2.2463446000000005
],
[
1.2969276595026609,
3.6682653709709196,
2.246344600000001
],
[
0,
0,
4.492689199999999
]
] | [
65,
83
] | [
1,
1,
1
] | -0.870746 | 0 | 0 | 225 | 225 | [
"Tb",
"Bi"
] |
mp-1101152 | mp-1101152 | Li2MnCrO4 | # generated using pymatgen
data_Li2MnCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84955268
_cell_length_b 6.00950232
_cell_length_c 5.90577809
_cell_angle_alpha 60.73582875
_cell_angle_beta 90.00003248
_cell_angle_gamma 119.12374750
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li2MnCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24972440
_cell_length_b 2.92477634
_cell_length_c 5.26682249
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.67132512
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.555010753310007,
0.000004894550319755599,
-1.423459409145679
],
[
-0.0000016084046132159157,
0.000004894550319755599,
-0.0000028869753403675233
],
[
-0.8042039150125712,
2.44728005442812,
1.561244360805862
],
[
1.750808446702049,
2.447280054428119,
0.1... | [
[
5.11002472342924,
0,
-2.846913044340677
],
[
-1.6084046132159158,
4.894550319755599,
-2.8869753403675236
],
[
0,
0,
6.009469835929929
]
] | [
3,
3,
3,
3,
25,
25,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.260455 | 0.8481 | 0.023791 | 10 | 10 | [
"Cr",
"Li",
"Mn",
"O"
] |
mp-1220924 | mp-1220924 | NaPrTi2O6 | # generated using pymatgen
data_NaPrTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48416500
_cell_length_b 5.51320600
_cell_length_c 7.75354200
_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_NaPrTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48416500
_cell_length_b 5.51320600
_cell_length_c 7.75354200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.7239134613549996,
4.222079313272,
3.8767710000000006
],
[
5.4659959613549995,
1.291126686728,
4.1375443112104664e-16
],
[
0.0491106975749999,
1.5420878238480002,
3.876771
],
[
2.7911931975749997,
3.9711181761520002,
4.140721489336256e-16
],
[
2... | [
[
5.484165,
0,
3.358082556622972e-16
],
[
-3.3758650404699915e-16,
5.513206,
3.3758650404699915e-16
],
[
0,
0,
7.753542
]
] | [
11,
11,
59,
59,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.40118 | 2.119 | 0.009985 | 31 | 31 | [
"Na",
"O",
"Pr",
"Ti"
] |
mp-1219014 | mp-1219014 | SmGa3Cu | # generated using pymatgen
data_SmGa3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09064088
_cell_length_b 6.09064088
_cell_length_c 6.09064088
_cell_angle_alpha 140.11330056
_cell_angle_beta 140.11330056
_cell_angle_gamma 57.68130826
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SmGa3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15492400
_cell_length_b 4.15492400
_cell_length_c 10.67037199
_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
],
[
2.087995968661649,
2.3836532809637236,
-0.33622260932395726
],
[
1.3035238650457848,
1.4881010233570997,
3.592450204819924
],
[
2.8007572432203083,
0.9679385760802057,
1.6281137978570972
],
[
0.5907625904871255,
2.903815728240618... | [
[
3.9057545695869,
0,
-1.4172066420337888
],
[
-0.5142347358794659,
3.8717543043208242,
-1.4172066424702445
],
[
0,
0,
6.09064088
]
] | [
62,
31,
31,
31,
29
] | [
1,
1,
1
] | -0.494363 | 0 | 0 | 119 | 119 | [
"Cu",
"Ga",
"Sm"
] |
mp-20782 | mp-20782 | LiInTe2 | # generated using pymatgen
data_LiInTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87941571
_cell_length_b 7.87941571
_cell_length_c 7.87941571
_cell_angle_alpha 130.95088918
_cell_angle_beta 130.95088918
_cell_angle_gamma 71.89111743
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiInTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54122600
_cell_length_b 6.54122600
_cell_length_c 12.75795801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.5586957515377294,
4.365555752404909,
1.224554904764649
],
[
2.3561635789153472,
2.910370501603272,
5.164262760073286
],
[
4.1536314062929645,
1.455185250801636,
1.224554905381924
],
[
0,
0,
0
],
[
4.733246484296735,
2.227067894495853,
-... | [
[
5.951099233670582,
0,
-2.7151529493094384
],
[
-1.2387720758398877,
5.820741003206544,
-2.7151529505439886
],
[
0,
0,
7.87941571
]
] | [
3,
3,
49,
49,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.838971 | 1.7492 | 0 | 122 | 122 | [
"In",
"Li",
"Te"
] |
mp-1215947 | mp-1215947 | YLu(BIr)8 | # generated using pymatgen
data_YLu(BIr)8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39752700
_cell_length_b 5.39752700
_cell_length_c 7.45430100
_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_YLu(BIr)8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39752700
_cell_length_b 5.39752700
_cell_length_c 7.45430100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
3.7271505
],
[
2.6987635,
2.6987635,
3.305032081930708e-16
],
[
1.7657631753610001,
0,
1.141320571809
],
[
3.6317638246390005,
0,
1.1413205718090003
],
[
2.6987634999999996,
4.4677921791960005,
4.871795690055
],
[
2.6987635,... | [
[
5.397527,
0,
3.305032081930708e-16
],
[
-3.305032081930708e-16,
5.397527,
3.305032081930708e-16
],
[
0,
0,
7.454301
]
] | [
39,
71,
5,
5,
5,
5,
5,
5,
5,
5,
77,
77,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.507097 | 0 | 0.026723 | 115 | 115 | [
"B",
"Ir",
"Lu",
"Y"
] |
mp-560262 | mp-560262 | Zn(InS2)2 | # generated using pymatgen
data_Zn(InS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92475875
_cell_length_b 3.92475875
_cell_length_c 25.30956600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001268
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Zn(InS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92475875
_cell_length_b 3.92475875
_cell_length_c 25.30956600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
2.2300511698260013
],
[
0,
0,
14.884834169826002
],
[
-6.633493013326069e-16,
2.2659606655800792,
10.190770202070002
],
[
1.9623789988940206,
1.1329803327900396,
22.84555320207
],
[
1.9623789988940206,
1.1329803327900396,
6.18661969... | [
[
3.924757997788042,
0,
1.1117934550161577e-15
],
[
-1.9623789988940226,
3.398940998370118,
2.4032216203065333e-16
],
[
0,
0,
25.309566
]
] | [
30,
30,
49,
49,
49,
49,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.848908 | 0.1306 | 0.059375 | 186 | 186 | [
"In",
"S",
"Zn"
] |
mp-757956 | mp-757956 | LiP2WO7 | # generated using pymatgen
data_LiP2WO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46579952
_cell_length_b 5.46579952
_cell_length_c 4.58253873
_cell_angle_alpha 82.18326241
_cell_angle_beta 82.18326241
_cell_angle_gamma 103.72110330
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiP2WO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75111000
_cell_length_b 8.59781201
_cell_length_c 4.58253873
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.72215136
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.8478138237060374,
4.774607437100792,
-0.7099743783130519
],
[
2.656815255081348,
0.01943260573948957,
2.8218411437827724
],
[
1.4934804619858197,
2.1750193612590385,
4.648069250431067
],
[
-0.5023543144376377,
2.829093580108057,
1.8064741161662745
]... | [
[
4.539958477323321,
0,
-0.6232481336756047
],
[
-0.9283276837146051,
5.228034904355548,
-1.296465635225784
],
[
0,
0,
5.46579952
]
] | [
3,
15,
15,
74,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.490707 | 3.7443 | 0.042555 | 5 | 5 | [
"Li",
"O",
"P",
"W"
] |
mp-1219315 | mp-1219315 | Sm2(InSn)3 | # generated using pymatgen
data_Sm2(InSn)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71155600
_cell_length_b 4.74013100
_cell_length_c 9.42056400
_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_Sm2(InSn)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71155600
_cell_length_b 4.74013100
_cell_length_c 9.42056400
_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,
2.3132665930200003
],
[
0,
0,
7.107297406980001
],
[
2.355778,
2.3700655,
2.3735958848760004
],
[
2.355778,
2.3700655,
7.046968115124001
],
[
-1.4512465641722856e-16,
2.3700655,
4.710282
],
[
-1.4512465641722856e-16,
2.3... | [
[
4.711556,
0,
2.884995987201753e-16
],
[
-2.902493128344571e-16,
4.740131,
2.902493128344571e-16
],
[
0,
0,
9.420564
]
] | [
62,
62,
49,
49,
49,
50,
50,
50
] | [
1,
1,
1
] | -0.467136 | 0 | 0 | 47 | 47 | [
"In",
"Sm",
"Sn"
] |
mp-1521908 | mp-1521908 | Sr2ZrNbO6 | # generated using pymatgen
data_Sr2ZrNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85842423
_cell_length_b 5.85842423
_cell_length_c 5.85842423
_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_Sr2ZrNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.28506300
_cell_length_b 8.28506300
_cell_length_c 8.28506300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.073544209326289,
3.5875375150643594,
8.787636345000001
],
[
1.6911814031087626,
1.1958458383547854,
2.9292121149999995
],
[
3.3823628062175257,
2.3916916767095726,
5.858424229999999
],
[
0,
0,
0
],
[
2.522701881272816,
3.60743581580858,
... | [
[
5.073544209326289,
0,
2.9292121150000003
],
[
1.691181403108763,
4.783383353419146,
2.9292121150000003
],
[
0,
0,
5.85842423
]
] | [
38,
38,
40,
41,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.371352 | 0 | 0.054187 | 225 | 225 | [
"Nb",
"O",
"Sr",
"Zr"
] |
mp-1106409 | mp-1106409 | Tb4ZrAl15 | # generated using pymatgen
data_Tb4ZrAl15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.51443202
_cell_length_b 12.51443202
_cell_length_c 12.51443257
_cell_angle_alpha 28.06630933
_cell_angle_beta 28.06630933
_cell_angle_gamma 28.06630856
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Tb4ZrAl15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06908215
_cell_length_b 6.06908215
_cell_length_c 36.04161268
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
7.516475639694948,
4.520451361786498,
7.47050517579837
],
[
1.1315411026331819,
0.6805152791692083,
7.987230932612607
],
[
5.190159136008681,
3.121391335369412,
4.263471037955818
],
[
3.457857606319448,
2.079575305586293,
11.19426507045516
],
[
0... | [
[
5.887953886436735,
0,
1.4716517692054885
],
[
2.760062855891394,
5.200966640955705,
1.471651769205492
],
[
0,
0,
12.51443257
]
] | [
65,
65,
65,
65,
40,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.416475 | 0 | 0.029336 | 166 | 166 | [
"Al",
"Tb",
"Zr"
] |
mp-1179901 | mp-1179901 | NaCu3NiSe4 | # generated using pymatgen
data_NaCu3NiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83630500
_cell_length_b 5.83630500
_cell_length_c 5.83630500
_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_NaCu3NiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83630500
_cell_length_b 5.83630500
_cell_length_c 5.83630500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.9181525,
2.9181525,
2.9181525000000006
],
[
-1.7868530592744235e-16,
2.9181525,
1.7868530592744235e-16
],
[
0,
0,
2.9181525
],
[
2.9181525,
0,
1.7868530592744235e-16
],
[
0,
0,
0
],
[
1.331115262875,
1.331115262875,
1.33... | [
[
5.836305,
0,
3.573706118548847e-16
],
[
-3.573706118548847e-16,
5.836305,
3.573706118548847e-16
],
[
0,
0,
5.836305
]
] | [
11,
29,
29,
29,
28,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.462589 | 0 | 0.079955 | 215 | 215 | [
"Cu",
"Na",
"Ni",
"Se"
] |
mp-1187638 | mp-1187638 | Tl3In | # generated using pymatgen
data_Tl3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92998200
_cell_length_b 4.92998200
_cell_length_c 4.92998200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_Tl3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92998200
_cell_length_b 4.92998200
_cell_length_c 4.92998200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
2.464991,
2.464991,
3.018743338077033e-16
],
[
2.464991,
0,
2.464991
],
[
-1.5093716690385166e-16,
2.464991,
2.464991
],
[
0,
0,
0
]
] | [
[
4.929982,
0,
3.018743338077033e-16
],
[
-3.018743338077033e-16,
4.929982,
3.018743338077033e-16
],
[
0,
0,
4.929982
]
] | [
81,
81,
81,
49
] | [
1,
1,
1
] | 0.031417 | 0 | 0.031417 | 221 | 221 | [
"In",
"Tl"
] |
mp-764046 | mp-764046 | V3(O2F)2 | # generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71532200
_cell_length_b 8.96750727
_cell_length_c 4.73741294
_cell_angle_alpha 91.76346417
_cell_angle_beta 90.00124675
_cell_angle_gamma 89.99689873
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73741294
_cell_length_b 4.71532200
_cell_length_c 10.01222197
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.46177242
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.357698279151808,
2.367381006754731,
4.556414249263284
],
[
4.607084139412838,
4.573467943753291,
6.00506609006769
],
[
0.10827469126952177,
0.16154503372578924,
3.107841877232151
],
[
4.7151239485217395,
0.00005208686161875503,
-0.00011910101239672687
... | [
[
4.71532199309259,
0,
-0.00025522799019454963
],
[
-0.0000951945674576912,
4.735169238063936,
0.14578628848571723
],
[
0,
0,
8.967507270000002
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.694534 | 0 | 0.034247 | 14 | 14 | [
"F",
"O",
"V"
] |
mp-1190067 | mp-1190067 | Er5Pt3 | # generated using pymatgen
data_Er5Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11425400
_cell_length_b 8.35662875
_cell_length_c 8.34777619
_cell_angle_alpha 120.03509118
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Er5Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.34777588
_cell_length_b 8.34777588
_cell_length_c 6.11425400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0571881425399994,
4.822994929330766,
0.005905251353754095
],
[
3.05718814254,
2.411497464665383,
4.176840720676878
],
[
0.00006114253999957407,
2.411497464665383,
4.176840720676878
],
[
0.00006114253999942642,
4.822994929330766,
0.005905251353753632
... | [
[
6.114254,
0,
3.7439007951369505e-16
],
[
-4.4298489768816276e-16,
7.234492393996148,
-4.165030217969369
],
[
0,
0,
8.34777619
]
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.032067 | 0 | 0.027263 | 193 | 193 | [
"Er",
"Pt"
] |
mp-1018029 | mp-1018029 | CuPd | # generated using pymatgen
data_CuPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01813100
_cell_length_b 3.01813100
_cell_length_c 3.01813100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu... | # generated using pymatgen
data_CuPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01813100
_cell_length_b 3.01813100
_cell_length_c 3.01813100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu... | [
[
0,
0,
0
],
[
1.5090655,
1.5090655,
1.5090655000000002
]
] | [
[
3.018131,
0,
1.8480722342787e-16
],
[
-1.8480722342787e-16,
3.018131,
1.8480722342787e-16
],
[
0,
0,
3.018131
]
] | [
29,
46
] | [
1,
1,
1
] | -0.123097 | 0 | 0 | 221 | 221 | [
"Cu",
"Pd"
] |
mp-9897 | mp-9897 | Te3As2 | # generated using pymatgen
data_Te3As2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.37431555
_cell_length_b 10.37431555
_cell_length_c 10.37431532
_cell_angle_alpha 22.73438318
_cell_angle_beta 22.73438318
_cell_angle_gamma 22.73438323
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Te3As2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08947197
_cell_length_b 4.08947197
_cell_length_c 30.30621143
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2966976941203294,
0.7688244192164129,
3.9243519493417995
],
[
4.636162062471985,
2.7488246653289923,
8.061999974694217
],
[
0,
0,
0
],
[
3.588739403884639,
2.12779779004884,
2.897717657852237
],
[
2.344120352707676,
1.389851294496566,
9... | [
[
4.009253709438793,
0,
0.8060183020180081
],
[
1.9236060471535212,
3.5176490845454054,
0.8060183020180081
],
[
0,
0,
10.37431532
]
] | [
52,
52,
52,
33,
33
] | [
1,
1,
1
] | -0.005502 | 0.2794 | 0.009404 | 166 | 166 | [
"As",
"Te"
] |
mp-642737 | mp-642737 | Cu2H3ClO3 | # generated using pymatgen
data_Cu2H3ClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14297082
_cell_length_b 6.14297082
_cell_length_c 6.14297065
_cell_angle_alpha 68.52442217
_cell_angle_beta 68.52442217
_cell_angle_gamma 68.52441426
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cu2H3ClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91675230
_cell_length_b 6.91675230
_cell_length_c 14.00358585
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.6242293379742687,
2.753692428265372,
5.320455233576048
],
[
3.6242293379742687,
2.753692428265372,
2.2489699085760484
],
[
4.3902151223963335,
5.507384856530744,
6.444940187864072
],
[
0.765985784422065,
2.753692428265372,
4.195970279288024
],
[
... | [
[
5.716487107104407,
0,
2.248969908576048
],
[
1.53197156884413,
5.507384856530744,
2.248969908576048
],
[
0,
0,
6.14297065
]
] | [
29,
29,
29,
29,
1,
1,
1,
1,
1,
1,
17,
17,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.056438 | 0 | 0.051431 | 166 | 166 | [
"Cl",
"Cu",
"H",
"O"
] |
mp-1261316 | mp-1261316 | Ca2AlCrO5 | # generated using pymatgen
data_Ca2AlCrO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41876084
_cell_length_b 5.69567226
_cell_length_c 8.14247781
_cell_angle_alpha 69.53226700
_cell_angle_beta 70.58380602
_cell_angle_gamma 90.01792919
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ca2AlCrO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41876084
_cell_length_b 5.69567226
_cell_length_c 14.26345623
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.3372626433830685,
1.903772530460262,
4.040029174699806
],
[
3.0869499076607316,
0.40613616504423145,
0.5075740561926454
],
[
0.13915427287903656,
3.3873702740733838,
0.2859998466063332
],
[
1.3891740365613825,
4.884170881296175,
3.8174790054031997
],... | [
[
5.110202303046578,
0,
-1.8024431927400526
],
[
-0.7008477338566569,
5.289608817976433,
-1.9923688162756061
],
[
0,
0,
8.14288065620213
]
] | [
20,
20,
20,
20,
13,
13,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.121868 | 2.8595 | 0.012956 | 46 | 46 | [
"Al",
"Ca",
"Cr",
"O"
] |
mp-1186228 | mp-1186228 | NbSiRu2 | # generated using pymatgen
data_NbSiRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34573403
_cell_length_b 4.34573403
_cell_length_c 4.34573403
_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_NbSiRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14579600
_cell_length_b 6.14579600
_cell_length_c 6.14579600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.509010712047017,
1.7741384885581344,
4.345734029999999
],
[
0,
0,
0
],
[
3.7635160680705257,
2.6612077328372017,
6.518601045
],
[
1.2545053560235087,
0.8870692442790676,
2.172867015
]
] | [
[
3.763516068070526,
0,
2.1728670149999996
],
[
1.254505356023508,
3.5482769771162688,
2.1728670149999996
],
[
0,
0,
4.34573403
]
] | [
41,
14,
44,
44
] | [
1,
1,
1
] | -0.417455 | 0 | 0.064323 | 225 | 225 | [
"Nb",
"Ru",
"Si"
] |
mp-1112492 | mp-1112492 | Cs2TlGaBr6 | # generated using pymatgen
data_Cs2TlGaBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.16374154
_cell_length_b 8.16374154
_cell_length_c 8.16374154
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs2TlGaBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.54527401
_cell_length_b 11.54527401
_cell_length_c 11.54527401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.3566691878567654,
1.6664167637469132,
4.081870770000002
],
[
7.070007563570295,
4.999250291240738,
12.24561231
],
[
4.713338375713531,
3.3328335274938263,
8.163741540000002
],
[
0,
0,
0
],
[
3.412273163819943,
5.1728175956855615,
5.9102... | [
[
7.070007563570296,
0,
4.081870769999999
],
[
2.356669187856764,
6.66566705498765,
4.081870769999999
],
[
0,
0,
8.16374154
]
] | [
55,
55,
81,
31,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.539758 | 1.7562 | 0.06942 | 225 | 225 | [
"Br",
"Cs",
"Ga",
"Tl"
] |
mp-7263 | mp-7263 | CaGaN | # generated using pymatgen
data_CaGaN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59225600
_cell_length_b 3.59225600
_cell_length_c 7.56092000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CaGaN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59225600
_cell_length_b 3.59225600
_cell_length_c 7.56092000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
-1.0998112030294685e-16,
1.796128,
4.8985764105200005
],
[
1.796128,
0,
2.6623435894800003
],
[
-1.0998112030294685e-16,
1.796128,
0.6316014522000001
],
[
1.796128,
0,
6.9293185478
],
[
-1.0998112030294685e-16,
1.796128,
2.49063509628
]... | [
[
3.592256,
0,
2.199622406058937e-16
],
[
-2.199622406058937e-16,
3.592256,
2.199622406058937e-16
],
[
0,
0,
7.56092
]
] | [
20,
20,
31,
31,
7,
7
] | [
1,
1,
1
] | -0.843398 | 0 | 0 | 129 | 129 | [
"Ca",
"Ga",
"N"
] |
mp-11690 | mp-11690 | Tc2P3 | # generated using pymatgen
data_Tc2P3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39718865
_cell_length_b 6.39718865
_cell_length_c 9.04489134
_cell_angle_alpha 57.28714639
_cell_angle_beta 57.28714639
_cell_angle_gamma 28.17949614
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_Tc2P3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.40946600
_cell_length_b 3.11468200
_cell_length_c 9.04489134
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.86181903
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.718781070461103,
3.595963223915562,
2.2479961772479324
],
[
1.6672501542375457,
2.5354495456418364,
7.379954017870403
],
[
2.4709120930834128,
0.8390961003394702,
3.4577115762672337
],
[
1.915119131615236,
5.2923166692179295,
6.170238618851101
],
[... | [
[
3.0512887417419887,
0,
0.6252047553604632
],
[
1.33474248295666,
6.131412769557398,
1.2442919983621152
],
[
0,
0,
7.758453441395757
]
] | [
43,
43,
43,
43,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.533976 | 0 | 0.00564 | 12 | 12 | [
"Tc",
"P"
] |
mp-1215491 | mp-1215491 | Zr2Al3Cr | # generated using pymatgen
data_Zr2Al3Cr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24153282
_cell_length_b 5.24153282
_cell_length_c 5.24153307
_cell_angle_alpha 60.66610988
_cell_angle_beta 60.66610988
_cell_angle_gamma 60.66609703
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zr2Al3Cr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29421657
_cell_length_b 5.29421657
_cell_length_c 12.77406792
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.2531594251932865,
1.6013325578430369,
3.8507179752391725
],
[
3.81880272054852,
2.7140436934991063,
6.526449977522991
],
[
3.787231314173443,
4.315376251342143,
3.851726162071622
],
[
0.7512502413025396,
2.1576881256710716,
1.2839087206905406
],
[
... | [
[
4.569461663136727,
0,
2.5678174413810813
],
[
1.5025004826050792,
4.315376251342143,
2.5678174413810813
],
[
0,
0,
5.24153307
]
] | [
40,
40,
13,
13,
13,
24
] | [
1,
1,
1
] | -0.369016 | 0 | 0.065478 | 166 | 166 | [
"Al",
"Cr",
"Zr"
] |
mp-1217687 | mp-1217687 | Tb2Al3Fe | # generated using pymatgen
data_Tb2Al3Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39655421
_cell_length_b 5.39655421
_cell_length_c 5.39655397
_cell_angle_alpha 61.61239033
_cell_angle_beta 61.61239033
_cell_angle_gamma 61.61238363
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tb2Al3Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52753621
_cell_length_b 5.52753621
_cell_length_c 13.05542785
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.3495377793843746,
1.6821643776547812,
3.9404170353087156
],
[
3.9279323016092498,
2.8122245377718142,
6.587547342548338
],
[
3.9036570013682086,
4.494388915426595,
9.245111775892791
],
[
0.7649219608713963,
2.2471944577132974,
6.679406571964264
],
... | [
[
4.7476261592508315,
0,
2.5657052039285264
],
[
1.5298439217427926,
4.494388915426595,
2.565705203928527
],
[
0,
0,
5.39655397
]
] | [
65,
65,
13,
13,
13,
26
] | [
1,
1,
1
] | -0.395414 | 0 | 0.017669 | 166 | 166 | [
"Al",
"Fe",
"Tb"
] |
mp-23066 | mp-23066 | Pb5(SI3)2 | # generated using pymatgen
data_Pb5(SI3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86460754
_cell_length_b 7.86460754
_cell_length_c 15.01029181
_cell_angle_alpha 81.87949004
_cell_angle_beta 81.87949004
_cell_angle_gamma 33.37834292
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Pb5(SI3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.06665000
_cell_length_b 4.51710800
_cell_length_c 15.01029181
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.48018822
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.258554000667046,
4.114212871640888,
3.0242052202973357
],
[
2.2585540006670466,
5.491925643780523,
7.113146093948015
],
[
3.840733522545354e-17,
1.9590368672502563,
6.786225717352876
],
[
-4.569977921700163e-16,
3.3367496393898914,
10.875166591003557
... | [
[
4.517108001334093,
0,
2.765930927618348e-16
],
[
-2.2585540006670466,
7.45096251103078,
-1.1109199986991085
],
[
0,
0,
15.01029181
]
] | [
82,
82,
82,
82,
82,
16,
16,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.853922 | 1.9432 | 0.025141 | 12 | 12 | [
"I",
"Pb",
"S"
] |
mp-1079893 | mp-1079893 | BaTiSe3 | # generated using pymatgen
data_BaTiSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12279216
_cell_length_b 7.12279216
_cell_length_c 6.06651300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000147
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaTiSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12279216
_cell_length_b 7.12279216
_cell_length_c 6.06651300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5166282500000015,
4.11234591004283,
1.055077446313466e-7
],
[
4.54988475,
2.056172955021414,
3.561396132753873
],
[
3.0332565,
0,
1.8573339318589517e-16
],
[
0,
0,
0
],
[
4.549884750000001,
5.129086425187729,
1.7610463880241463
],
[... | [
[
6.066513,
0,
3.7146678637179035e-16
],
[
2.3616598245525354e-15,
6.168518865064244,
-3.5613959217383826
],
[
0,
0,
7.12279216
]
] | [
56,
56,
22,
22,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.77017 | 0 | 0 | 194 | 194 | [
"Ba",
"Se",
"Ti"
] |
mp-1077503 | mp-1077503 | TiSi2 | # generated using pymatgen
data_TiSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97971100
_cell_length_b 6.97971100
_cell_length_c 3.57180800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.45694381
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55916800
_cell_length_b 13.49806600
_cell_length_c 3.57180800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.08791674026427,
2.6788559999999997,
4.731145011467138
],
[
0.35362149523587527,
0.8929519999999999,
1.341101707590936
],
[
1.9264698580859163,
2.6788559999999997,
0.3263833723971384
],
[
1.5150683774142288,
0.8929519999999999,
5.745863346660936
],
... | [
[
3.4415382355001447,
0,
-0.9074642809419257
],
[
5.743905345096206e-16,
3.571808,
2.1871016171844545e-16
],
[
0,
0,
6.979711
]
] | [
22,
22,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.514055 | 0 | 0 | 63 | 63 | [
"Si",
"Ti"
] |
mp-1103757 | mp-1103757 | Cu5Sn2Se7 | # generated using pymatgen
data_Cu5Sn2Se7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98932052
_cell_length_b 6.98932052
_cell_length_c 9.03011780
_cell_angle_alpha 82.58986953
_cell_angle_beta 82.58986953
_cell_angle_gamma 48.27268935
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cu5Sn2Se7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.75655801
_cell_length_b 5.71599800
_cell_length_c 9.03011780
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.12460631
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.526868818400008,
0,
4.5150589
],
[
-1.3843261182148847,
4.485290793475701,
0.018204534925329648
],
[
1.4736728829905719,
1.8289697728643644,
8.110494083581123
],
[
1.524313767292932,
3.6307250826878024,
2.7100919603492852
],
[
4.382312768498388... | [
[
5.715998002410914,
0,
3.500039328792595e-16
],
[
-2.8579990012054566,
6.314260566340066,
-0.9014191814935464
],
[
0,
0,
9.0301178
]
] | [
29,
29,
29,
29,
29,
50,
50,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.518272 | 0 | 0 | 5 | 5 | [
"Cu",
"Se",
"Sn"
] |
mp-1209102 | mp-1209102 | Sr2GdTaO6 | # generated using pymatgen
data_Sr2GdTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85682661
_cell_length_b 6.00863600
_cell_length_c 8.36740687
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.12495377
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr2GdTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85682661
_cell_length_b 6.00863600
_cell_length_c 10.20304680
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.90648711
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.06486420045424947,
2.742227306316,
2.1134153113001375
],
[
5.791948481645041,
3.2664086936839998,
6.241218680989487
],
[
2.863542140595395,
5.746545306316,
2.0639016848446747
],
[
2.9932705415038945,
0.262090693684,
6.29073230744495
],
[
0,
... | [
[
5.8568126820992905,
0,
-0.012772877710375967
],
[
-3.679228422320778e-16,
6.008636,
3.679228422320778e-16
],
[
0,
0,
8.36740687
]
] | [
38,
38,
38,
38,
64,
64,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.564721 | 3.557 | 0 | 14 | 14 | [
"Gd",
"O",
"Sr",
"Ta"
] |
mp-570232 | mp-570232 | TbCl3 | # generated using pymatgen
data_TbCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53127800
_cell_length_b 6.53127800
_cell_length_c 11.73480300
_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_TbCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53127800
_cell_length_b 6.53127800
_cell_length_c 11.73480300
_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,
7.8996816227519995
],
[
0,
0,
3.835121377248
],
[
3.265639,
3.265639,
9.702522877248
],
[
3.265639,
3.265639,
2.032280122752
],
[
5.161943317076,
1.369334682924,
9.728679753135001
],
[
1.2245362496639998,
5.306741750336,... | [
[
6.531278,
0,
3.9992543485207636e-16
],
[
-3.9992543485207636e-16,
6.531278,
3.9992543485207636e-16
],
[
0,
0,
11.734803
]
] | [
65,
65,
65,
65,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.723705 | 4.6475 | 0 | 136 | 136 | [
"Tb",
"Cl"
] |
mp-1120769 | mp-1120769 | RuPt | # generated using pymatgen
data_RuPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.74632800
_cell_length_b 2.74632800
_cell_length_c 3.91487400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ru... | # generated using pymatgen
data_RuPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.74632800
_cell_length_b 2.74632800
_cell_length_c 3.91487400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ru... | [
[
0,
0,
0
],
[
1.373164,
1.373164,
1.9574370000000003
]
] | [
[
2.746328,
0,
1.681640897304376e-16
],
[
-1.681640897304376e-16,
2.746328,
1.681640897304376e-16
],
[
0,
0,
3.914874
]
] | [
44,
78
] | [
1,
1,
1
] | 0.075696 | 0 | 0.075696 | 123 | 123 | [
"Pt",
"Ru"
] |
mp-1215923 | mp-1215923 | YTh | # generated using pymatgen
data_YTh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52874988
_cell_length_b 3.52874988
_cell_length_c 5.94979200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999767
_symmetry_Int_Tables_number 1
_chemical_formula_structural YT... | # generated using pymatgen
data_YTh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52874988
_cell_length_b 3.52874988
_cell_length_c 5.94979200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YT... | [
[
0,
0,
0
],
[
1.7643750021376463,
1.018662334602034,
2.974896000000001
]
] | [
[
3.5287500042752917,
0,
9.99613520464857e-16
],
[
-1.7643750021376454,
3.055987003806102,
2.1607361227668033e-16
],
[
0,
0,
5.949792
]
] | [
39,
90
] | [
1,
1,
1
] | 0.069214 | 0 | 0.069214 | 187 | 187 | [
"Th",
"Y"
] |
mp-1211056 | mp-1211056 | LiMoN2 | # generated using pymatgen
data_LiMoN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58436205
_cell_length_b 5.58436205
_cell_length_c 5.58436172
_cell_angle_alpha 30.26088121
_cell_angle_beta 30.26088121
_cell_angle_gamma 30.26088640
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiMoN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.91523171
_cell_length_b 2.91523171
_cell_length_c 15.97404640
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7039156235002209,
1.031733248681943,
4.867044310602547
],
[
2.4126071994691234,
1.4608511298161715,
2.246053663020495
],
[
3.468264418698301,
2.1000592204448005,
3.926223781943012
],
[
4.106070363532983,
2.4862553386194612,
1.5673931240528582
]
] | [
[
2.8141723628232276,
0,
0.7609258680577212
],
[
1.3042119698644918,
2.4937115361124373,
0.7609258680577213
],
[
0,
0,
5.58436172
]
] | [
3,
42,
7,
7
] | [
1,
1,
1
] | -0.67168 | 0 | 0 | 160 | 160 | [
"Li",
"Mo",
"N"
] |
mp-12668 | mp-12668 | Tb2SO2 | # generated using pymatgen
data_Tb2SO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83263005
_cell_length_b 3.83263005
_cell_length_c 6.64590500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000085
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tb2SO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83263005
_cell_length_b 3.83263005
_cell_length_c 6.64590500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.50283144076345e-16,
2.2127700005481175,
1.8751288039399994
],
[
1.9163150003796725,
1.1063850002740585,
4.77077619606
],
[
0,
0,
0
],
[
4.50283144076345e-16,
2.2127700005481175,
4.183052233290001
],
[
1.9163150003796725,
1.1063850002740585,... | [
[
3.8326300007593446,
0,
1.0856957174797336e-15
],
[
-1.9163150003796723,
3.319155000822176,
2.34680906152423e-16
],
[
0,
0,
6.645905
]
] | [
65,
65,
16,
8,
8
] | [
1,
1,
1
] | -3.577321 | 3.1344 | 0 | 164 | 164 | [
"O",
"S",
"Tb"
] |
mp-865487 | mp-865487 | VZnRh2 | # generated using pymatgen
data_VZnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28407997
_cell_length_b 4.28407997
_cell_length_c 4.28407997
_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_VZnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05860400
_cell_length_b 6.05860400
_cell_length_c 6.05860400
_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
],
[
2.473414723909384,
1.7489683239629772,
4.28407997
],
[
1.236707361954692,
0.8744841619814897,
2.142039985000001
],
[
3.710122085864075,
2.623452485944466,
6.426119954999999
]
] | [
[
3.710122085864075,
0,
2.1420399850000003
],
[
1.2367073619546909,
3.4979366479259544,
2.142039985
],
[
0,
0,
4.284079969999999
]
] | [
23,
30,
45,
45
] | [
1,
1,
1
] | -0.409903 | 0 | 0 | 225 | 225 | [
"V",
"Zn",
"Rh"
] |
mp-1102776 | mp-1102776 | Yb2Pt | # generated using pymatgen
data_Yb2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40739700
_cell_length_b 7.56800800
_cell_length_c 8.91534100
_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_Yb2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40739700
_cell_length_b 7.56800800
_cell_length_c 8.91534100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
1.1018492499999994,
6.477919695688,
8.291570251594
],
[
1.1018492499999997,
2.693915695688,
5.081441248406
],
[
3.3055477499999997,
1.090088304312,
0.6237707484060002
],
[
3.3055477499999992,
4.874092304312,
3.8338997515940005
],
[
1.101849249999... | [
[
4.407397,
0,
2.698752314310823e-16
],
[
-4.634068386560781e-16,
7.568008,
4.634068386560781e-16
],
[
0,
0,
8.915341
]
] | [
70,
70,
70,
70,
70,
70,
70,
70,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.949677 | 0 | 0 | 62 | 62 | [
"Pt",
"Yb"
] |
mp-11512 | mp-11512 | LiAl2Ir | # generated using pymatgen
data_LiAl2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27494840
_cell_length_b 4.27494840
_cell_length_c 4.27494840
_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_LiAl2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04569001
_cell_length_b 6.04569001
_cell_length_c 6.04569001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.468142609511761,
1.745240376121226,
4.2749483999999995
],
[
1.2340713047558804,
0.8726201880606133,
2.1374741999999998
],
[
3.702213914267641,
2.6178605641818398,
6.4124226
],
[
0,
0,
0
]
] | [
[
3.7022139142676407,
0,
2.1374741999999998
],
[
1.2340713047558811,
3.490480752242453,
2.1374741999999998
],
[
0,
0,
4.2749484
]
] | [
3,
13,
13,
77
] | [
1,
1,
1
] | -0.736202 | 0 | 0 | 225 | 225 | [
"Li",
"Al",
"Ir"
] |
mp-1113356 | mp-1113356 | Cs2NdCuBr6 | # generated using pymatgen
data_Cs2NdCuBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.94165768
_cell_length_b 7.94165768
_cell_length_c 7.94165768
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs2NdCuBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.23120000
_cell_length_b 11.23120000
_cell_length_c 11.23120000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.2925590996799263,
1.6210840856546054,
3.9708288399999967
],
[
6.877677299039787,
4.863252256963813,
11.912486519999998
],
[
4.585118199359857,
3.2421681713092094,
7.941657679999998
],
[
0,
0,
0
],
[
3.403005950791895,
4.913927345481376,
... | [
[
6.877677299039789,
0,
3.970828839999999
],
[
2.2925590996799277,
6.484336342618416,
3.9708288400000002
],
[
0,
0,
7.941657679999999
]
] | [
55,
55,
60,
29,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.843026 | 2.2676 | 0.024891 | 225 | 225 | [
"Br",
"Cs",
"Cu",
"Nd"
] |
mp-1105674 | mp-1105674 | Mg2BeB2Ir5 | # generated using pymatgen
data_Mg2BeB2Ir5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.28687200
_cell_length_b 9.28687200
_cell_length_c 2.89891100
_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_Mg2BeB2Ir5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.28687200
_cell_length_b 9.28687200
_cell_length_c 2.89891100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-4.682161719029533e-16,
7.6465503723840005,
3.0031143723840006
],
[
-1.004407315416055e-16,
1.640321627616,
6.2837576276160005
],
[
2.898911,
3.003114372384,
1.6403216276160006
],
[
-3.8476918326388487e-16,
6.283757627616,
7.6465503723840005
],
[
... | [
[
2.898911,
0,
1.7750710385815264e-16
],
[
-5.68656903444559e-16,
9.286872,
5.68656903444559e-16
],
[
0,
0,
9.286872
]
] | [
12,
12,
12,
12,
4,
4,
5,
5,
5,
5,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.520426 | 0 | 0 | 127 | 127 | [
"B",
"Be",
"Ir",
"Mg"
] |
mp-568404 | mp-568404 | Li9Al4 | # generated using pymatgen
data_Li9Al4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.60870096
_cell_length_b 9.60870096
_cell_length_c 5.36843891
_cell_angle_alpha 75.18806097
_cell_angle_beta 75.18806097
_cell_angle_gamma 26.90675221
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li9Al4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.69006800
_cell_length_b 4.47100600
_cell_length_c 5.36843891
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.23984504
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.736070286190799,
4.364343696376439,
3.076981712977097
],
[
1.183773259395866,
2.4493797355084093,
4.948506602979765
],
[
2.836236878376684,
2.730272263409741,
2.247570339306518
],
[
2.256554902439464,
1.6878414003674684,
-0.1756640620328471
],
[
... | [
[
4.3483196394212955,
0,
-1.0401975637161438
],
[
-0.3283095016487459,
5.17965199891815,
-1.3724264539975732
],
[
0,
0,
9.60870096
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.144831 | 0 | 0.005553 | 12 | 12 | [
"Li",
"Al"
] |
mp-984048 | mp-984048 | CeYIn2 | # generated using pymatgen
data_CeYIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40199175
_cell_length_b 5.40199175
_cell_length_c 5.40199175
_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_CeYIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63957000
_cell_length_b 7.63957000
_cell_length_c 7.63957000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.118841391022637,
2.2053538970373907,
5.401991749999999
],
[
1.5594206955113181,
1.1026769485186942,
2.7009958749999994
],
[
4.678262086533956,
3.308030845556087,
8.102987625
]
] | [
[
4.678262086533956,
0,
2.7009958750000003
],
[
1.5594206955113188,
4.410707794074783,
2.7009958750000003
],
[
0,
0,
5.40199175
]
] | [
58,
39,
49,
49
] | [
1,
1,
1
] | -0.423221 | 0 | 0 | 225 | 225 | [
"Ce",
"In",
"Y"
] |
mp-568809 | mp-568809 | Ba5Al5Pb | # generated using pymatgen
data_Ba5Al5Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11798934
_cell_length_b 6.11798934
_cell_length_c 11.22353600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999288
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ba5Al5Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11798934
_cell_length_b 6.11798934
_cell_length_c 11.22353600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-2.2552702298559726e-15,
3.5322226656371054,
8.969243900256
],
[
-2.2552702298559726e-15,
3.5322226656371054,
2.2542920997440006
],
[
0,
0,
7.526974630111999
],
[
0,
0,
3.696561369888
],
[
3.0589949992052134,
1.766111332818553,
1.28026327... | [
[
6.117989998410429,
0,
1.7330855155707793e-15
],
[
-3.0589949992052174,
5.298333998455658,
3.7461880312243145e-16
],
[
0,
0,
11.223536
]
] | [
56,
56,
56,
56,
56,
13,
13,
13,
13,
13,
82
] | [
1,
1,
1
] | -0.330828 | 0 | 0 | 187 | 187 | [
"Ba",
"Al",
"Pb"
] |
mp-626727 | mp-626727 | SrH4O3 | # generated using pymatgen
data_SrH4O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84351100
_cell_length_b 3.69473900
_cell_length_c 6.20974860
_cell_angle_alpha 89.82012427
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrH4O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69473900
_cell_length_b 6.84351100
_cell_length_c 6.20974860
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.17987573
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.6792952740133043,
3.8626122574167954,
5.161711328239
],
[
0.03493872609328943,
2.3471057410250658,
1.7399558282390002
],
[
2.905421173816648,
0.7368389279771129,
5.615689317446002
],
[
0.7602686114520318,
0.7009343385101221,
5.697681422737001
],
[
... | [
[
3.694739,
0,
2.2623751450174466e-16
],
[
0.019495000106593403,
6.209717998441862,
3.802374373249879e-16
],
[
0,
0,
6.843511
]
] | [
38,
38,
1,
1,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.797637 | 4.3531 | 0.005584 | 4 | 4 | [
"H",
"O",
"Sr"
] |
mp-11687 | mp-11687 | VTe2 | # generated using pymatgen
data_VTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62561958
_cell_length_b 7.62561958
_cell_length_c 9.36610582
_cell_angle_alpha 68.21364616
_cell_angle_beta 68.21364616
_cell_angle_gamma 27.11787531
_symmetry_Int_Tables_number 1
_chemical_formula_structural VT... | # generated using pymatgen
data_VTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.82617601
_cell_length_b 3.57558400
_cell_length_c 9.36610582
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.44444110
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.7877920004362087,
1.8975087921801699,
1.940387744493276
],
[
3.119957441724384e-16,
4.954039134780935,
4.595494630863058
],
[
1.7877920004362096,
1.9631329182246031,
-0.6232770121493822
],
[
-5.3897338880847505e-18,
4.888415008... | [
[
3.5755840008724182,
0,
2.189413750875447e-16
],
[
-1.7877920004362087,
6.851547926961106,
-2.8302234446436665
],
[
0,
0,
9.36610582
]
] | [
23,
23,
23,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.607792 | 0 | 0 | 12 | 12 | [
"V",
"Te"
] |
mp-867339 | mp-867339 | CsK2Bi | # generated using pymatgen
data_CsK2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30664013
_cell_length_b 6.30664013
_cell_length_c 6.30664013
_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_CsK2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.91893600
_cell_length_b 8.91893600
_cell_length_c 8.91893600
_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
],
[
1.8205701883687984,
1.2873375258216464,
3.153320064999999
],
[
5.4617105651063955,
3.862012577464941,
9.459960194999999
],
[
3.6411403767375967,
2.5746750516432937,
6.306640129999998
]
] | [
[
5.461710565106395,
0,
3.153320064999999
],
[
1.8205701883687992,
5.149350103286588,
3.1533200649999986
],
[
0,
0,
6.30664013
]
] | [
55,
19,
19,
83
] | [
1,
1,
1
] | -0.345126 | 0.5693 | 0 | 225 | 225 | [
"Cs",
"K",
"Bi"
] |
mp-1106002 | mp-1106002 | PuReB2 | # generated using pymatgen
data_PuReB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37345900
_cell_length_b 5.78738000
_cell_length_c 6.46330300
_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_PuReB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37345900
_cell_length_b 5.78738000
_cell_length_c 6.46330300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.03009425,
2.87804092448,
1.0576872194350004
],
[
4.03009425,
5.77173092448,
2.173964280565001
],
[
1.3433647499999999,
2.90933907552,
5.405615780565
],
[
1.34336475,
0.01564907552,
4.289338719435
],
[
4.03009425,
1.82694854364,
4.440405... | [
[
5.373459,
0,
3.290294682349769e-16
],
[
-3.5437481962247045e-16,
5.78738,
3.5437481962247045e-16
],
[
0,
0,
6.463303
]
] | [
94,
94,
94,
94,
75,
75,
75,
75,
5,
5,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.382754 | 0 | 0.003865 | 62 | 62 | [
"B",
"Pu",
"Re"
] |
mp-27837 | mp-27837 | NaHF2 | # generated using pymatgen
data_NaHF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04911029
_cell_length_b 5.04911029
_cell_length_c 5.04911109
_cell_angle_alpha 40.83379218
_cell_angle_beta 40.83379218
_cell_angle_gamma 40.83378746
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NaHF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52274833
_cell_length_b 3.52274833
_cell_length_c 13.86406819
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.36172540287448,
1.4897526222636241,
3.753461588389012
],
[
2.752949939311443,
1.7365331236468382,
2.702439306867469
],
[
1.970500866437516,
1.2429721208804103,
4.804483869910555
]
] | [
[
3.3014463682501067,
0,
1.2289060433890118
],
[
1.4220044374988527,
2.9795052445272487,
1.228906043389012
],
[
0,
0,
5.04911109
]
] | [
11,
1,
9,
9
] | [
1,
1,
1
] | -2.474585 | 6.8217 | 0 | 166 | 166 | [
"Na",
"H",
"F"
] |
mp-14635 | mp-14635 | Rb2VAgSe4 | # generated using pymatgen
data_Rb2VAgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.16300263
_cell_length_b 12.63641405
_cell_length_c 7.69558378
_cell_angle_alpha 84.59784614
_cell_angle_beta 62.65417209
_cell_angle_gamma 32.74798177
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Rb2VAgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05150000
_cell_length_b 14.15158600
_cell_length_c 24.53762800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.000682036017247,
0,
9.050858749838403
],
[
1.874776591676187,
0,
5.034568130919259
],
[
4.000682033254879,
3.537896501033956,
2.7326517237913017
],
[
1.8747765889138193,
3.537896501033956,
11.352775153017287
],
[
2.9377293110843494,
3.53789... | [
[
5.875458627693434,
0,
1.4490128326125313
],
[
2.9377293083219813,
7.075793002067912,
0.7245064123571944
],
[
0,
0,
12.636414048145129
]
] | [
37,
37,
37,
37,
23,
23,
47,
47,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.104366 | 1.0475 | 0 | 70 | 70 | [
"Ag",
"Rb",
"Se",
"V"
] |
mp-1206621 | mp-1206621 | KYbI3 | # generated using pymatgen
data_KYbI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04725340
_cell_length_b 8.04725340
_cell_length_c 11.78395400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.84840330
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KYbI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59149800
_cell_length_b 15.42567001
_cell_length_c 11.78395400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.295749001082677,
3.8717043412679337,
8.837965500000001
],
[
-1.7569318712632327e-15,
3.8411306633097877,
2.9459885000000003
],
[
0,
0,
0
],
[
0,
0,
5.891977
],
[
-2.3740418217021353e-15,
5.659786306049196,
11.12658612611
],
[
2.... | [
[
4.5914980021653555,
0,
1.3006655264870404e-15
],
[
-2.295749001082681,
7.712835004577722,
4.927521559118828e-16
],
[
0,
0,
11.783954
]
] | [
19,
19,
70,
70,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.810278 | 3.6207 | 0.01112 | 63 | 63 | [
"I",
"K",
"Yb"
] |
mp-1188590 | mp-1188590 | TaReSi | # generated using pymatgen
data_TaReSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55859750
_cell_length_b 7.55859750
_cell_length_c 7.55859750
_cell_angle_alpha 127.24930486
_cell_angle_beta 124.52978386
_cell_angle_gamma 80.08896109
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaReSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71581000
_cell_length_b 7.03530800
_cell_length_c 11.57289601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.202307950101297,
2.677157629476128,
0.044201922514238434
],
[
-0.32568999142509153,
3.334482370335536,
2.5046664430730927
],
[
0.35489720741299435,
0.20638561283353354,
3.9822625702760326
],
[
1.438076389702422,
5.805254386978129,
-1.3919251897639668
... | [
[
6.016714254120932,
0,
-2.983496872553185
],
[
-1.6235333580875972,
6.011639999811663,
-3.2741231893648233
],
[
0,
0,
7.5585975
]
] | [
73,
73,
73,
73,
73,
73,
75,
75,
75,
75,
75,
75,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.477729 | 0 | 0 | 46 | 46 | [
"Re",
"Si",
"Ta"
] |
mp-1228698 | mp-1228698 | Al4InAgS8 | # generated using pymatgen
data_Al4InAgS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36590611
_cell_length_b 7.36590611
_cell_length_c 7.36590641
_cell_angle_alpha 59.21344404
_cell_angle_beta 59.21344404
_cell_angle_gamma 59.21344782
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Al4InAgS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27816186
_cell_length_b 7.27816186
_cell_length_c 18.14922176
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.1785102068327773,
2.2343564032604015,
9.138150684013894
],
[
7.3948304923800725,
3.1132943944549125,
9.084017905540787
],
[
8.398976224104308,
5.904120196568125,
10.769387569766359
],
[
5.4329996044592965,
5.904120196568125,
9.084017905540787
],
[
... | [
[
6.327902771508877,
0,
3.595731435855487
],
[
2.142342092884436,
5.954218995193684,
3.5957314358554857
],
[
0,
0,
7.36590641
]
] | [
13,
13,
13,
13,
49,
47,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.116713 | 1.3479 | 0.05609 | 160 | 160 | [
"Ag",
"Al",
"In",
"S"
] |
mp-568252 | mp-568252 | Rb2Hg2PdCl8 | # generated using pymatgen
data_Rb2Hg2PdCl8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85821787
_cell_length_b 6.85821787
_cell_length_c 10.28368456
_cell_angle_alpha 73.76418123
_cell_angle_beta 73.76418123
_cell_angle_gamma 61.88704633
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Rb2Hg2PdCl8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.76423800
_cell_length_b 7.05289400
_cell_length_c 10.28368456
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.02542713
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
3.672125572256428,
2.32872081356779,
10.105999050696264
],
[
5.720100458196741,
3.627467724235881,
4.012682765971362
],
[
8.148563812856743,
5.167505788758936,
7.384278311480759
],
[
1.2436622175964263,
0.7886827490447368,
6.734403505186867
],
[
... | [
[
6.584705867593881,
0,
1.9174986283338136
],
[
2.8075201628592894,
5.956188537803671,
1.9174986283338136
],
[
0,
0,
10.28368456
]
] | [
37,
37,
80,
80,
46,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.406806 | 1.7758 | 0 | 12 | 12 | [
"Cl",
"Hg",
"Pd",
"Rb"
] |
mp-1539332 | mp-1539332 | TiZnF6 | # generated using pymatgen
data_TiZnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49309159
_cell_length_b 5.49309159
_cell_length_c 5.49309209
_cell_angle_alpha 58.15879566
_cell_angle_beta 58.15879566
_cell_angle_gamma 58.15880153
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiZnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33951788
_cell_length_b 5.33951788
_cell_length_c 13.63947071
_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
],
[
3.139040753502258,
2.1896614418818663,
5.341665049336618
],
[
5.042234185864763,
2.9499425497634366,
5.268620904584935
],
[
2.477906705960402,
3.713175321268664,
4.138620451169627
],
[
2.750876991480552,
3.3362820352461897,
6... | [
[
4.666455529724827,
0,
2.59511900433662
],
[
1.6116259772796893,
4.379322883763733,
2.5951190043366195
],
[
0,
0,
5.49309209
]
] | [
22,
30,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.324814 | 4.1957 | 0 | 148 | 148 | [
"F",
"Ti",
"Zn"
] |
mp-754167 | mp-754167 | Mn5OF11 | # generated using pymatgen
data_Mn5OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26325424
_cell_length_b 5.70992589
_cell_length_c 9.23451623
_cell_angle_alpha 73.24115398
_cell_angle_beta 91.37187183
_cell_angle_gamma 116.04404864
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn5OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26325424
_cell_length_b 5.70992589
_cell_length_c 9.35263038
_cell_angle_alpha 70.98516887
_cell_angle_beta 75.85272789
_cell_angle_gamma 63.95595136
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.090261070945725,
2.1500549427155082,
6.217169198108525
],
[
5.06603653689851,
4.44088955742522,
9.21096209821236
],
[
2.728279267085449,
1.9709202864464863,
1.7091737021970856
],
[
2.4711163624075545,
4.5728390943981285,
4.911081076604869
],
[
... | [
[
5.2617456007003245,
0,
0.12600963609485363
],
[
2.4683013403078866,
4.87852763607456,
1.6464234773542743
],
[
0,
0,
9.23451623
]
] | [
25,
25,
25,
25,
25,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.715278 | 0 | 0.055547 | 1 | 1 | [
"F",
"Mn",
"O"
] |
mp-756124 | mp-756124 | TbCrO3 | # generated using pymatgen
data_TbCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32639400
_cell_length_b 5.60689500
_cell_length_c 7.68288000
_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_TbCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32639400
_cell_length_b 5.60689500
_cell_length_c 7.68288000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7666888354199997,
3.171725184285,
1.9207200000000004
],
[
5.22290216458,
0.368277684285,
1.9207200000000004
],
[
2.55970516458,
2.435169815715,
5.762160000000001
],
[
0.10349183541999966,
5.238617315715,
5.762160000000001
],
[
2.663197,
0,
... | [
[
5.326394,
0,
3.2614756815488336e-16
],
[
-3.433233007452649e-16,
5.606895,
3.433233007452649e-16
],
[
0,
0,
7.68288
]
] | [
65,
65,
65,
65,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.215348 | 2.5126 | 0 | 62 | 62 | [
"Cr",
"O",
"Tb"
] |
mp-1224283 | mp-1224283 | HfTaB4 | # generated using pymatgen
data_HfTaB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12568285
_cell_length_b 3.12568285
_cell_length_c 6.79959000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001803
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HfTaB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12568285
_cell_length_b 3.12568285
_cell_length_c 6.79959000
_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
],
[
0,
0,
3.399795
],
[
-6.568314782311911e-16,
1.8046139987820127,
1.7381587929300009
],
[
-6.568314782311911e-16,
1.8046139987820127,
5.06143120707
],
[
1.562840999089192,
0.9023069993910064,
1.738158792930001
],
[
1.56... | [
[
3.125681998178385,
0,
8.854336471178851e-16
],
[
-1.5628409990891934,
2.7069209981730196,
1.9139287487011384e-16
],
[
0,
0,
6.79959
]
] | [
72,
73,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.846194 | 0 | 0 | 191 | 191 | [
"B",
"Hf",
"Ta"
] |
mp-1077547 | mp-1077547 | TmNi4Au | # generated using pymatgen
data_TmNi4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90292993
_cell_length_b 4.90292993
_cell_length_c 4.90292993
_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_TmNi4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93379000
_cell_length_b 6.93379000
_cell_length_c 6.93379000
_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
],
[
2.830710745611286,
3.4954323795085704,
4.90292993
],
[
2.1265169529747325,
1.5036715553374451,
3.683230502778865
],
[
2.1265169529747325,
1.5036715553374456,
6.122629357221134
],
[
4.239098330884397,
1.5036715553374451,
4.902... | [
[
4.246061872355059,
0,
2.4514649649999996
],
[
1.4153539574516856,
4.0032255243732155,
2.4514649649999996
],
[
0,
0,
4.90292993
]
] | [
69,
28,
28,
28,
28,
79
] | [
1,
1,
1
] | -0.411837 | 0 | 0 | 216 | 216 | [
"Au",
"Ni",
"Tm"
] |
mp-27652 | mp-27652 | ThI2 | # generated using pymatgen
data_ThI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96975776
_cell_length_b 3.96975776
_cell_length_c 37.95277900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999603
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ThI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96975776
_cell_length_b 3.96975776
_cell_length_c 37.95277900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4074016767484144e-15,
2.2919406655098027,
9.48819475
],
[
1.9848789991056912,
1.1459703327549013,
28.46458425
],
[
0,
0,
18.9763895
],
[
0,
0,
0
],
[
1.9848789991056912,
1.1459703327549013,
21.257617187353002
],
[
1.407401676748... | [
[
3.9697579982113806,
0,
1.1245409176557878e-15
],
[
-1.984878999105689,
3.437910998264704,
2.430775567087183e-16
],
[
0,
0,
37.952779
]
] | [
90,
90,
90,
90,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.318681 | 0 | 0.007519 | 194 | 194 | [
"I",
"Th"
] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.