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-8405 | mp-8405 | Li3LaSb2 | # generated using pymatgen
data_Li3LaSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64643410
_cell_length_b 4.64643410
_cell_length_c 7.45432200
_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_Li3LaSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64643410
_cell_length_b 4.64643410
_cell_length_c 7.45432200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
3.727161
],
[
9.3827042443833e-16,
2.6826199982752716,
4.793457036168
],
[
2.3232169983803423,
1.3413099991376356,
2.6608649638320014
],
[
0,
0,
0
],
[
2.3232169983803423,
1.3413099991376356,
5.533715936700002
],
[
9.3827042... | [
[
4.646433996760684,
0,
1.3162276272000811e-15
],
[
-2.3232169983803406,
4.023929997412907,
2.845120324007056e-16
],
[
0,
0,
7.454322
]
] | [
3,
3,
3,
57,
51,
51
] | [
1,
1,
1
] | -0.943903 | 0.2121 | 0 | 164 | 164 | [
"La",
"Li",
"Sb"
] |
mp-777446 | mp-777446 | Li3Mn2FeO6 | # generated using pymatgen
data_Li3Mn2FeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46019693
_cell_length_b 6.46019693
_cell_length_c 6.00202601
_cell_angle_alpha 75.76729785
_cell_angle_beta 75.76729785
_cell_angle_gamma 26.89998850
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li3Mn2FeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.56603000
_cell_length_b 3.00524000
_cell_length_c 6.00202601
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.64290692
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
0.7392092353104074,
3.857771665324421,
3.0909096866907615
],
[
1.8306936520501627,
1.9493093365457876,
1.1946164464982323
],
[
0.9108967273205512,
1.0080337698716435,
3.808799164782792
],
[
1.6590061600400188,
4.799047231998564,
... | [
[
2.9228161637768872,
0,
-0.699008680415892
],
[
-0.3529132764163169,
5.807081001870209,
-1.4756621163951151
],
[
0,
0,
6.460196930000001
]
] | [
3,
3,
3,
25,
25,
26,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.034384 | 0.3996 | 0.053842 | 12 | 12 | [
"Fe",
"Li",
"Mn",
"O"
] |
mp-755191 | mp-755191 | LiMnF4 | # generated using pymatgen
data_LiMnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04222626
_cell_length_b 5.04222626
_cell_length_c 6.43150300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 108.16290846
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiMnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91588801
_cell_length_b 8.16691201
_cell_length_c 6.43150300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8319067681088336,
3.0498404485968678,
4.82362725
],
[
2.638557376717713,
1.7411520905685887,
1.6078757500000003
],
[
0,
0,
0
],
[
0,
0,
3.2157515
],
[
0.8588979508953172,
0.9949933305338817,
1.6078757500000003
],
[
0.67768128340... | [
[
5.04222626,
0,
3.0874731249428646e-16
],
[
-1.5717621151734533,
4.7909925391654555,
3.0874731249428646e-16
],
[
0,
0,
6.431503
]
] | [
3,
3,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.888389 | 1.5264 | 0.047218 | 63 | 63 | [
"F",
"Li",
"Mn"
] |
mp-6989 | mp-6989 | BaSeO3 | # generated using pymatgen
data_BaSeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77056900
_cell_length_b 4.76147800
_cell_length_c 7.06238906
_cell_angle_alpha 72.08345991
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaSeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76147800
_cell_length_b 5.77056900
_cell_length_c 7.06238906
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.91654009
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9633165151063317,
1.4426422499999998,
1.1234068066769205
],
[
1.5672566414872668,
4.32792675,
4.4742025370389165
],
[
0.29331383673102596,
4.32792675,
1.060307175819767
],
[
4.237259319862573,
1.44264225,
4.53730216789607
],
[
3.747250649538035... | [
[
4.530573156593599,
0,
-1.4647797162841627
],
[
-3.5334544275544716e-16,
5.770569,
3.5334544275544716e-16
],
[
0,
0,
7.06238906
]
] | [
56,
56,
34,
34,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.31808 | 3.9277 | 0 | 11 | 11 | [
"Ba",
"O",
"Se"
] |
mp-1101752 | mp-1101752 | PrAsS | # generated using pymatgen
data_PrAsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94341300
_cell_length_b 3.99532600
_cell_length_c 17.74687900
_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_PrAsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94341300
_cell_length_b 3.99532600
_cell_length_c 17.74687900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.98585325,
0.8756915573540001,
15.163306102059
],
[
0.9858532499999999,
1.121971442646,
6.289866602059
],
[
2.95755975,
3.119634442646,
2.583572897941
],
[
2.95755975,
2.873354557354,
11.457012397941
],
[
2.95755975,
0.8223899131879999,
... | [
[
3.943413,
0,
2.414644054083031e-16
],
[
-2.446431598725099e-16,
3.995326,
2.446431598725099e-16
],
[
0,
0,
17.746879
]
] | [
59,
59,
59,
59,
33,
33,
33,
33,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.726193 | 0.1944 | 0 | 62 | 62 | [
"As",
"Pr",
"S"
] |
mp-1018757 | mp-1018757 | LaZnGa | # generated using pymatgen
data_LaZnGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54489120
_cell_length_b 4.54489120
_cell_length_c 7.89782900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998828
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaZnGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54489120
_cell_length_b 4.54489120
_cell_length_c 7.89782900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
3.9489145
],
[
0,
0,
0
],
[
2.2724460025585858,
1.3119970014063356,
1.9744572500000008
],
[
4.239241548495542e-16,
2.6239940028126716,
5.92337175
],
[
2.2724460025585858,
1.3119970014063356,
5.923371750000001
],
[
4.23924154... | [
[
4.5448920051171715,
0,
1.2874631220300328e-15
],
[
-2.2724460025585858,
3.935991004219007,
2.782943230276487e-16
],
[
0,
0,
7.897829
]
] | [
57,
57,
30,
30,
31,
31
] | [
1,
1,
1
] | -0.539026 | 0 | 0 | 194 | 194 | [
"Ga",
"La",
"Zn"
] |
mp-1179697 | mp-1179697 | RbTiCu3Se4 | # generated using pymatgen
data_RbTiCu3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20201100
_cell_length_b 6.20201100
_cell_length_c 6.20201100
_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_RbTiCu3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20201100
_cell_length_b 6.20201100
_cell_length_c 6.20201100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.1010055,
3.1010055,
3.1010055000000003
],
[
0,
0,
0
],
[
-1.8988182298566688e-16,
3.1010055,
1.8988182298566688e-16
],
[
0,
0,
3.1010055
],
[
3.1010055,
0,
1.8988182298566688e-16
],
[
1.367053466631,
1.367053466631,
1.36... | [
[
6.202011,
0,
3.7976364597133377e-16
],
[
-3.7976364597133377e-16,
6.202011,
3.7976364597133377e-16
],
[
0,
0,
6.202011
]
] | [
37,
22,
29,
29,
29,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.819035 | 1.5854 | 0.045127 | 215 | 215 | [
"Cu",
"Rb",
"Se",
"Ti"
] |
mp-675477 | mp-675477 | Sn4Bi2Se7 | # generated using pymatgen
data_Sn4Bi2Se7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42966350
_cell_length_b 7.42966350
_cell_length_c 9.50292532
_cell_angle_alpha 81.59583995
_cell_angle_beta 81.59583995
_cell_angle_gamma 47.73906141
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sn4Bi2Se7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.58839800
_cell_length_b 6.01290600
_cell_length_c 9.50292532
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.19672629
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.0064530010974955,
0.9926961000341225,
2.0589888246391883
],
[
3.006453001097495,
4.80659357767785,
-0.19929823913258973
],
[
1.4610712310519938e-15,
1.9002687039893242,
8.616342161292879
],
[
1.1678750071035344e-15,
5.714166181633052,
6.3580550975211
... | [
[
6.012906002194989,
0,
3.6818430445810005e-16
],
[
-3.006453001097494,
6.706862281667172,
-1.085881397839711
],
[
0,
0,
9.50292532
]
] | [
50,
50,
50,
50,
83,
83,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.63387 | 0 | 0.035015 | 12 | 12 | [
"Sn",
"Bi",
"Se"
] |
mp-1111660 | mp-1111660 | K2LiTlCl6 | # generated using pymatgen
data_K2LiTlCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32631498
_cell_length_b 7.32631498
_cell_length_c 7.32631498
_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_K2LiTlCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.36097401
_cell_length_b 10.36097401
_cell_length_c 10.36097401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.114924962935494,
1.495477782992396,
3.663157489999999
],
[
6.34477488880648,
4.486433348977186,
10.98947247
],
[
4.229849925870987,
2.9909555659847906,
7.3263149799999985
],
[
0,
0,
0
],
[
3.1815070008434168,
4.47353634857666,
5.5105317... | [
[
6.344774888806481,
0,
3.663157490000001
],
[
2.1149249629354925,
5.981911131969581,
3.6631574900000006
],
[
0,
0,
7.326314979999999
]
] | [
19,
19,
3,
81,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.771447 | 1.7493 | 0.036976 | 225 | 225 | [
"Cl",
"K",
"Li",
"Tl"
] |
mp-3630 | mp-3630 | HoInAu | # generated using pymatgen
data_HoInAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78052362
_cell_length_b 7.78052362
_cell_length_c 3.96032300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999677
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoInAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78052362
_cell_length_b 7.78052362
_cell_length_c 3.96032300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9801615000000015,
4.033324127160511,
5.451882697871428
],
[
1.980161500000001,
2.7048072018144858,
1.561620962765417
],
[
1.9801615000000026,
6.738131328974997,
0.7670191996505243
],
[
6.785644563236059e-16,
1.7723711122482668,
6.757244614628954
],
... | [
[
3.960323,
0,
2.4249984427698213e-16
],
[
2.579739869537272e-15,
6.738131328974997,
-3.8902621898563163
],
[
0,
0,
7.78052362
]
] | [
67,
67,
67,
49,
49,
49,
79,
79,
79
] | [
1,
1,
1
] | -0.736799 | 0 | 0 | 189 | 189 | [
"Au",
"Ho",
"In"
] |
mp-1111598 | mp-1111598 | K2RbRuF6 | # generated using pymatgen
data_K2RbRuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55048449
_cell_length_b 6.55048449
_cell_length_c 6.55048449
_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_K2RbRuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.26378401
_cell_length_b 9.26378401
_cell_length_c 9.26378401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8909619918119842,
1.337112047376274,
3.2752422449999994
],
[
5.672885975435954,
4.011336142128824,
9.825726735
],
[
3.78192398362397,
2.674224094752549,
6.5504844900000005
],
[
0,
0,
0
],
[
2.7160908207871124,
4.181539808863444,
4.70440... | [
[
5.672885975435953,
0,
3.2752422449999994
],
[
1.8909619918119844,
5.348448189505099,
3.2752422450000007
],
[
0,
0,
6.55048449
]
] | [
19,
19,
37,
44,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.54735 | 0 | 0.053725 | 225 | 225 | [
"F",
"K",
"Rb",
"Ru"
] |
mp-1079071 | mp-1079071 | EuTl3 | # generated using pymatgen
data_EuTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25807136
_cell_length_b 7.25807136
_cell_length_c 5.43029000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999420
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_EuTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25807136
_cell_length_b 7.25807136
_cell_length_c 5.43029000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.072717500000002,
4.190449698402825,
-4.241954242133155e-7
],
[
1.3575725000000016,
2.0952248492014123,
3.629035467902289
],
[
4.0727175,
1.0312026235817608,
1.786095128166534
],
[
4.0727175,
1.0312026235817608,
5.471976023058055
],
[
4.07271750... | [
[
5.43029,
0,
3.3250936334709405e-16
],
[
2.4065136824599403e-15,
6.285674547604239,
-3.629036316293136
],
[
0,
0,
7.25807136
]
] | [
63,
63,
81,
81,
81,
81,
81,
81
] | [
1,
1,
1
] | -0.256421 | 0 | 0.014788 | 194 | 194 | [
"Eu",
"Tl"
] |
mp-8453 | mp-8453 | RbNaO | # generated using pymatgen
data_RbNaO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12994100
_cell_length_b 4.12994100
_cell_length_c 6.65049700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | # generated using pymatgen
data_RbNaO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12994100
_cell_length_b 4.12994100
_cell_length_c 6.65049700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | [
[
2.0649705,
0,
4.273223643373999
],
[
-1.2644297565793546e-16,
2.0649705,
2.377273356626
],
[
0,
0,
0
],
[
2.0649705,
2.0649705,
2.528859513158709e-16
],
[
-1.2644297565793546e-16,
2.0649705,
5.355997710441
],
[
2.0649705,
0,
... | [
[
4.129941,
0,
2.528859513158709e-16
],
[
-2.528859513158709e-16,
4.129941,
2.528859513158709e-16
],
[
0,
0,
6.650497
]
] | [
37,
37,
11,
11,
8,
8
] | [
1,
1,
1
] | -1.273868 | 1.9907 | 0.011971 | 129 | 129 | [
"Na",
"O",
"Rb"
] |
mp-1183419 | mp-1183419 | Be2IrRu | # generated using pymatgen
data_Be2IrRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95358675
_cell_length_b 3.95358675
_cell_length_c 3.95358675
_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_Be2IrRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59121600
_cell_length_b 5.59121600
_cell_length_c 5.59121600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1413021871885192,
0.8070225159440414,
1.9767933750000004
],
[
3.4239065615655564,
2.4210675478321213,
5.930380124999999
],
[
2.282604374377038,
1.6140450318880812,
3.95358675
],
[
0,
0,
0
]
] | [
[
3.423906561565557,
0,
1.9767933749999997
],
[
1.1413021871885183,
3.228090063776161,
1.9767933749999995
],
[
0,
0,
3.95358675
]
] | [
4,
4,
77,
44
] | [
1,
1,
1
] | -0.387148 | 0 | 0 | 225 | 225 | [
"Be",
"Ir",
"Ru"
] |
mp-1189588 | mp-1189588 | Eu5CdCu2 | # generated using pymatgen
data_Eu5CdCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.40255702
_cell_length_b 9.40255702
_cell_length_c 9.40255702
_cell_angle_alpha 128.81045803
_cell_angle_beta 128.81045803
_cell_angle_gamma 75.31574650
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Eu5CdCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.12387400
_cell_length_b 8.12387400
_cell_length_c 14.88750001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.822798688985848,
3.5656121739763074,
-3.5095415361506794
],
[
0,
0,
0
],
[
2.6934664970715763,
4.944042184313808,
2.488165022125044
],
[
1.3713297414837764,
0.19039655886598614,
5.997706558432169
],
[
-0.6898165770454765,
3.7560087328422944... | [
[
7.32669414085158,
0,
-3.5095415356811417
],
[
-1.6810967628798856,
7.131224347952615,
-3.5095415366202163
],
[
0,
0,
9.402557019999998
]
] | [
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
48,
48,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.1567 | 0 | 0 | 140 | 140 | [
"Cd",
"Cu",
"Eu"
] |
mp-2170 | mp-2170 | Li2Pt | # generated using pymatgen
data_Li2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16255356
_cell_length_b 4.16255356
_cell_length_c 2.71921600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999300
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16255356
_cell_length_b 4.16255356
_cell_length_c 2.71921600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3596080000000008,
2.403251587899501,
-2.9361256085995996e-7
],
[
1.3596080000000004,
1.2016257939497506,
2.08127663319372
],
[
0,
0,
0
]
] | [
[
2.719216,
0,
1.6650395852951345e-16
],
[
1.3801520707617777e-15,
3.6048773818492514,
-2.081277220418841
],
[
0,
0,
4.16255356
]
] | [
3,
3,
78
] | [
1,
1,
1
] | -0.542244 | 0 | 0 | 191 | 191 | [
"Li",
"Pt"
] |
mp-867537 | mp-867537 | Li4Co3NiO8 | # generated using pymatgen
data_Li4Co3NiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77175117
_cell_length_b 5.77175117
_cell_length_c 5.77175139
_cell_angle_alpha 59.29588338
_cell_angle_beta 59.29588338
_cell_angle_gamma 59.29588940
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li4Co3NiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71021579
_cell_length_b 5.71021579
_cell_length_c 14.21261134
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.838719490097293,
2.3352735574766585,
4.298209764941401
],
[
4.1587597920443455,
4.670547114953318,
7.122877904824204
],
[
3.320040301947053,
2.3352735574766585,
5.710543834882803
],
[
0,
0,
2.885875695
],
[
3.320040301947053,
2.335273557476... | [
[
4.962641623699519,
0,
2.824668139882802
],
[
1.6774389801945861,
4.670547114953318,
2.8246681398828026
],
[
0,
0,
5.77175139
]
] | [
3,
3,
3,
3,
27,
27,
27,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.68595 | 0 | 0.010235 | 166 | 166 | [
"Co",
"Li",
"Ni",
"O"
] |
mp-8882 | mp-8882 | GaP | # generated using pymatgen
data_GaP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88035611
_cell_length_b 3.88035611
_cell_length_c 6.39536100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000189
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga... | # generated using pymatgen
data_GaP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88035611
_cell_length_b 3.88035611
_cell_length_c 6.39536100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga... | [
[
-1.4360201913323572e-16,
2.240324665993481,
3.1980706170210005
],
[
1.9401779995742732,
1.1201623329967405,
0.0003901170210006697
],
[
-1.4360201913323572e-16,
2.240324665993481,
0.8054253689790007
],
[
1.9401779995742732,
1.1201623329967405,
4.003105868... | [
[
3.880355999148547,
0,
1.0992153924948892e-15
],
[
-1.9401779995742736,
3.360486998990221,
2.3760328448316876e-16
],
[
0,
0,
6.395361
]
] | [
31,
31,
15,
15
] | [
1,
1,
1
] | -0.399077 | 1.2984 | 0.010762 | 186 | 186 | [
"Ga",
"P"
] |
mp-1183960 | mp-1183960 | Ca3Eu | # generated using pymatgen
data_Ca3Eu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82919186
_cell_length_b 7.82919186
_cell_length_c 6.46573000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999881
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca3Eu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82919186
_cell_length_b 7.82919186
_cell_length_c 6.46573000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.849297500000001,
5.646223197583681,
-1.9503614182808136
],
[
4.8492975000000005,
2.2681050708859467,
-0.000003961703153503796
],
[
4.849297500000001,
5.64622319758368,
1.950353354551407
],
[
1.6164325000000004,
1.1340559255825358,
5.864957207458357
]... | [
[
6.46573,
0,
3.959117774325508e-16
],
[
2.5958764420942038e-15,
6.780279123166216,
-3.9145960708224563
],
[
0,
0,
7.829191859999999
]
] | [
20,
20,
20,
20,
20,
20,
63,
63
] | [
1,
1,
1
] | 0.029497 | 0 | 0.029497 | 194 | 194 | [
"Ca",
"Eu"
] |
mp-1222839 | mp-1222839 | LaUTe6 | # generated using pymatgen
data_LaUTe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.11803742
_cell_length_b 13.11803742
_cell_length_c 4.42417600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 160.62453863
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LaUTe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41496200
_cell_length_b 25.86193600
_cell_length_c 4.42417600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.6176543457645836,
4.424176,
8.073434931770954
],
[
0.7209527428408392,
2.212088,
4.2231923386301515
],
[
2.506414014018962,
2.212088,
1.5640184658418064
],
[
1.8717136097653673,
4.424176,
10.964111941267621
],
[
1.2664283907638607,
2.212088... | [
[
4.352002552461898,
0,
-0.7429422876026163
],
[
1.6938261752143837e-15,
4.424176,
2.70902648863227e-16
],
[
0,
0,
13.11803742
]
] | [
57,
92,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.12697 | 0 | 0 | 38 | 38 | [
"La",
"Te",
"U"
] |
mp-867191 | mp-867191 | Sm2TlCd | # generated using pymatgen
data_Sm2TlCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44311425
_cell_length_b 5.44311425
_cell_length_c 5.44311425
_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_Sm2TlCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69772599
_cell_length_b 7.69772599
_cell_length_c 7.69772599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.713875216201082,
3.333213131042986,
8.164671374999998
],
[
1.5712917387336953,
1.111071043680994,
2.721557124999999
],
[
0,
0,
0
],
[
3.142583477467388,
2.22214208736199,
5.443114249999998
]
] | [
[
4.713875216201082,
0,
2.7215571250000004
],
[
1.5712917387336938,
4.4442841747239825,
2.721557125
],
[
0,
0,
5.443114249999999
]
] | [
62,
62,
81,
48
] | [
1,
1,
1
] | -0.359416 | 0 | 0 | 225 | 225 | [
"Sm",
"Tl",
"Cd"
] |
mp-1219136 | mp-1219136 | Sm3DyS4 | # generated using pymatgen
data_Sm3DyS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99625000
_cell_length_b 5.65167700
_cell_length_c 7.92647500
_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_Sm3DyS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99625000
_cell_length_b 5.65167700
_cell_length_c 7.92647500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9981249999999997,
2.8258385,
2.0038445859
],
[
0,
0,
3.9632375
],
[
1.9981249999999997,
2.8258385,
5.9226304141
],
[
0,
0,
0
],
[
-1.730327036966179e-16,
2.8258385,
3.9632375
],
[
1.998125,
0,
6.0099484627
],
[
-... | [
[
3.99625,
0,
2.446997385546305e-16
],
[
-3.460654073932358e-16,
5.651677,
3.460654073932358e-16
],
[
0,
0,
7.926475
]
] | [
62,
62,
62,
66,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.260452 | 0 | 0.00566 | 47 | 47 | [
"Dy",
"S",
"Sm"
] |
mp-1216080 | mp-1216080 | Y2FeSi4 | # generated using pymatgen
data_Y2FeSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00364700
_cell_length_b 4.10628400
_cell_length_c 7.85941407
_cell_angle_alpha 74.85673559
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y2FeSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10628400
_cell_length_b 15.17300200
_cell_length_c 4.00364700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.00091175,
0.4074600157730101,
1.5056006619146838
],
[
3.0027352499999993,
3.5708461126647952,
5.335108087067791
],
[
1.00091175,
1.2150511735163845,
4.4896977143772325
],
[
1.0009117499999998,
1.8061928230851596,
6.674006795994958
],
[
3.002735... | [
[
4.003647,
0,
2.451526741732952e-16
],
[
-2.4270637760313776e-16,
3.9636959451838587,
-1.0726988127098076
],
[
0,
0,
7.85941406958091
]
] | [
39,
39,
26,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.576457 | 0 | 0.059752 | 38 | 38 | [
"Fe",
"Si",
"Y"
] |
mp-1207408 | mp-1207408 | Zr5Si3N | # generated using pymatgen
data_Zr5Si3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.95418947
_cell_length_b 7.95418947
_cell_length_c 5.63446000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999563
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zr5Si3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.95418947
_cell_length_b 7.95418947
_cell_length_c 5.63446000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4086150000000026,
5.275980580565867,
3.0460882718906652
],
[
4.2258450000000005,
1.6125498703053431,
0.9310059377150122
],
[
1.4086150000000033,
6.88853045087121,
-2.115083138983083
],
[
4.225845,
2.559954085784652e-16,
6.092177348588761
],
[
1... | [
[
5.63446,
0,
3.4501117019618975e-16
],
[
2.637321206581066e-15,
6.88853045087121,
-3.9770952603943233
],
[
0,
0,
7.95418947
]
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
14,
14,
14,
14,
14,
14,
7,
7
] | [
1,
1,
1
] | -1.096204 | 0 | 0 | 193 | 193 | [
"N",
"Si",
"Zr"
] |
mp-1103015 | mp-1103015 | TmFe3 | # generated using pymatgen
data_TmFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06052147
_cell_length_b 5.06052147
_cell_length_c 8.52890658
_cell_angle_alpha 72.74236852
_cell_angle_beta 72.74236852
_cell_angle_gamma 60.00000689
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TmFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06052173
_cell_length_b 5.06052173
_cell_length_c 24.03858600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.020249493618059,
3.699641282685902,
6.207473577251767
],
[
0.9956060249254759,
0.6118326416554294,
5.324030420602341
],
[
0,
0,
0
],
[
4.025121154419659,
3.9571828660825075,
4.1009082806098025
],
[
2.9345078560301667,
1.8033515753863996,
... | [
[
4.832699011412248,
0,
1.5012987089270542
],
[
2.183156507131287,
4.311473924341332,
1.5012987089270533
],
[
0,
0,
8.52890658
]
] | [
69,
69,
69,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.114235 | 0 | 0 | 166 | 166 | [
"Fe",
"Tm"
] |
mp-1227868 | mp-1227868 | BaNa(FeAs)4 | # generated using pymatgen
data_BaNa(FeAs)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96934908
_cell_length_b 6.96934908
_cell_length_c 5.46282100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 133.88879631
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_BaNa(FeAs)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45873200
_cell_length_b 12.82534800
_cell_length_c 5.46282100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.5113585480565837,
2.7314104999999995,
5.900463208908633
],
[
0,
0,
0
],
[
2.511358548056584,
4.099541242524,
2.4157886689086325
],
[
7.084236006068047e-16,
1.363279757476,
3.48467454
],
[
1.7560201079802191e-15,
4.099541242524,
3.484674... | [
[
5.0227170961131655,
0,
-2.137771742182735
],
[
2.0914785488440818e-15,
5.462821,
3.3450131259824718e-16
],
[
0,
0,
6.96934908
]
] | [
56,
11,
26,
26,
26,
26,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.386594 | 0 | 0.019587 | 65 | 65 | [
"As",
"Ba",
"Fe",
"Na"
] |
mp-1220329 | mp-1220329 | NbAl6Mo | # generated using pymatgen
data_NbAl6Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83577700
_cell_length_b 3.83577700
_cell_length_c 8.49633300
_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_NbAl6Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83577700
_cell_length_b 3.83577700
_cell_length_c 8.49633300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9178884999999999,
1.9178885,
4.2481665
],
[
1.9178884999999999,
1.9178885,
2.3487360126465186e-16
],
[
0,
0,
4.2481665
],
[
-1.1743680063232593e-16,
1.9178885,
2.0882797027380002
],
[
1.9178885,
0,
6.408053297262001
],
[
1.91788... | [
[
3.835777,
0,
2.3487360126465186e-16
],
[
-2.3487360126465186e-16,
3.835777,
2.3487360126465186e-16
],
[
0,
0,
8.496333
]
] | [
41,
13,
13,
13,
13,
13,
13,
42
] | [
1,
1,
1
] | -0.348512 | 0 | 0.030996 | 123 | 123 | [
"Al",
"Mo",
"Nb"
] |
mp-1218806 | mp-1218806 | Sr2GdGaO5 | # generated using pymatgen
data_Sr2GdGaO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77167955
_cell_length_b 6.77167955
_cell_length_c 7.41621077
_cell_angle_alpha 63.02323842
_cell_angle_beta 63.02323842
_cell_angle_gamma 90.36604423
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr2GdGaO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.54596135
_cell_length_b 9.60714305
_cell_length_c 11.35232799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.3170297317705115,
4.361652684468911,
-0.8996407820653989
],
[
1.1056765772568369,
1.4538842281563038,
2.1721899980281028
],
[
3.8985617329031097,
3.9193985488745025,
-4.607746170140253
],
[
0.5241445761242375,
1.8961383637507137,
-1.535915390046751
]... | [
[
6.034857047715244,
0,
-3.071830780093502
],
[
-1.612150738687896,
5.815536912625215,
-3.071830780093502
],
[
0,
0,
7.416210776149708
]
] | [
38,
38,
38,
38,
64,
64,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.088459 | 2.3393 | 0.058485 | 69 | 69 | [
"Ga",
"Gd",
"O",
"Sr"
] |
mp-752496 | mp-752496 | TiOF | # generated using pymatgen
data_TiOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98776000
_cell_length_b 5.09870500
_cell_length_c 5.21102812
_cell_angle_alpha 77.79902647
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | # generated using pymatgen
data_TiOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09870500
_cell_length_b 4.98776000
_cell_length_c 5.21102812
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.20097353
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
2.3022502607999997,
1.5660166994034606,
3.343275747721163
],
[
0.1916297391999994,
1.5660166994034606,
0.7377616877211629
],
[
4.7961302608,
3.4175202993155374,
3.395698959020743
],
[
2.6855097392,
3.4175202993155374,
0.7901848990207432
],
[
3.72... | [
[
4.98776,
0,
3.0541221594576013e-16
],
[
-3.0515363169568144e-16,
4.983536998718998,
-1.077567473258094
],
[
0,
0,
5.21102812
]
] | [
22,
22,
22,
22,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.394761 | 0 | 0.072183 | 14 | 14 | [
"Ti",
"O",
"F"
] |
mp-12342 | mp-12342 | CsNdZnTe3 | # generated using pymatgen
data_CsNdZnTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.96081945
_cell_length_b 8.96081945
_cell_length_c 12.04062500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.73365691
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_CsNdZnTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52753600
_cell_length_b 17.34031599
_cell_length_c 12.04062500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.2637679983974297,
4.273243430869174,
3.0101562500000028
],
[
-5.356859325253814e-16,
4.396914564515337,
9.03046875
],
[
0,
0,
0
],
[
0,
0,
6.0203125
],
[
-1.7195047121925097e-15,
8.058408987546173,
3.0101562500000028
],
[
2.2637... | [
[
4.527535996794861,
0,
1.2825465650171352e-15
],
[
-2.263767998397433,
8.670157995384512,
5.486919428589923e-16
],
[
0,
0,
12.040625
]
] | [
55,
55,
60,
60,
30,
30,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.313553 | 1.3606 | 0 | 63 | 63 | [
"Cs",
"Nd",
"Te",
"Zn"
] |
mp-1223697 | mp-1223697 | InNi3Sb | # generated using pymatgen
data_InNi3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18150892
_cell_length_b 4.18150892
_cell_length_c 5.22506200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.01200712
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_InNi3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18150892
_cell_length_b 4.18150892
_cell_length_c 5.22506200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-8.748002318673595e-16,
2.4143413361284805,
3.918796500000001
],
[
2.0903750026078023,
3.621345414640529,
2.5861287617140016
],
[
2.0903750026078023,
3.621345414640529,
0.026402238286001307
],
[
-8.748002318673595e-16,
2.4143413361284805,
1.3062655000000... | [
[
4.180750005215606,
0,
1.1843100887945506e-15
],
[
-2.0903750026078045,
3.621512004192722,
2.560435757242053e-16
],
[
0,
0,
5.225062
]
] | [
49,
28,
28,
28,
51
] | [
1,
1,
1
] | -0.160894 | 0 | 0.062917 | 187 | 187 | [
"In",
"Ni",
"Sb"
] |
mp-19848 | mp-19848 | PrCuSb2 | # generated using pymatgen
data_PrCuSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38303300
_cell_length_b 4.38303300
_cell_length_c 10.22410900
_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_PrCuSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38303300
_cell_length_b 4.38303300
_cell_length_c 10.22410900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.3419168335018053e-16,
2.1915165,
7.667601216877
],
[
2.1915165,
0,
2.5565077831230005
],
[
2.1915165,
2.1915165,
5.1120545
],
[
0,
0,
5.1120545
],
[
2.1915165,
2.1915165,
2.6838336670036106e-16
],
[
0,
0,
0
],
[
... | [
[
4.383033,
0,
2.6838336670036106e-16
],
[
-2.6838336670036106e-16,
4.383033,
2.6838336670036106e-16
],
[
0,
0,
10.224109
]
] | [
59,
59,
29,
29,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.769589 | 0 | 0 | 129 | 129 | [
"Cu",
"Pr",
"Sb"
] |
mp-1147710 | mp-1147710 | CsPdCl3 | # generated using pymatgen
data_CsPdCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06322400
_cell_length_b 5.06322400
_cell_length_c 5.06322400
_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_CsPdCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06322400
_cell_length_b 5.06322400
_cell_length_c 5.06322400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.531612,
2.531612,
2.5316120000000004
],
[
0,
0,
0
],
[
0,
0,
2.531612
],
[
2.531612,
0,
1.5501652662415146e-16
],
[
-1.5501652662415146e-16,
2.531612,
1.5501652662415146e-16
]
] | [
[
5.063224,
0,
3.1003305324830293e-16
],
[
-3.1003305324830293e-16,
5.063224,
3.1003305324830293e-16
],
[
0,
0,
5.063224
]
] | [
55,
46,
17,
17,
17
] | [
1,
1,
1
] | -1.440792 | 0 | 0.052207 | 221 | 221 | [
"Cl",
"Cs",
"Pd"
] |
mp-1218282 | mp-1218282 | SrFe2AsP | # generated using pymatgen
data_SrFe2AsP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88105200
_cell_length_b 3.88105200
_cell_length_c 6.42551137
_cell_angle_alpha 72.42203085
_cell_angle_beta 72.42203085
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrFe2AsP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88105200
_cell_length_b 3.88105200
_cell_length_c 11.61996800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.012625077854731626,
0.013962616993052157,
0.0398524489777757
],
[
0.625151042529309,
2.7372840021965463,
1.9733645551824648
],
[
2.6607276767785413,
0.8967107003486683,
1.9733622114461646
],
[
1.177460760884119,
1.3022045343198387,
3.7167845962138104
... | [
[
3.6998335027670195,
0,
-1.172090729639446
],
[
-0.37131310869065676,
3.6811539660036874,
-1.1720907305297654
],
[
0,
0,
6.425511370445159
]
] | [
38,
26,
26,
33,
15
] | [
1,
1,
1
] | -0.680236 | 0 | 0.025039 | 107 | 107 | [
"As",
"Fe",
"P",
"Sr"
] |
mp-309 | mp-309 | ThAg2 | # generated using pymatgen
data_ThAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90670373
_cell_length_b 4.90670373
_cell_length_c 3.35894800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999635
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ThAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90670373
_cell_length_b 4.90670373
_cell_length_c 3.35894800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.679474000000001,
2.8328868235423,
-1.804676852066051e-7
],
[
1.6794740000000004,
1.4164434117711502,
2.4533517747661575
]
] | [
[
3.358948,
0,
2.0567624583512018e-16
],
[
1.6268852730324965e-15,
4.24933023531345,
-2.4533521357015284
],
[
0,
0,
4.90670373
]
] | [
90,
47,
47
] | [
1,
1,
1
] | -0.172781 | 0 | 0 | 191 | 191 | [
"Th",
"Ag"
] |
mp-12724 | mp-12724 | SrZn | # generated using pymatgen
data_SrZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60035500
_cell_length_b 6.39020800
_cell_length_c 8.68975300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr... | # generated using pymatgen
data_SrZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60035500
_cell_length_b 6.39020800
_cell_length_c 8.68975300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr... | [
[
3.45026625,
5.645678475712,
7.139657480354
],
[
1.15008875,
0.744529524288,
1.5500955196460002
],
[
1.1500887499999999,
2.4505744757120005,
5.8949720196460005
],
[
3.45026625,
3.9396335242880003,
2.7947809803540005
],
[
3.4502662500000003,
0.... | [
[
4.600355,
0,
2.8169050128457612e-16
],
[
-3.912873886542905e-16,
6.390208,
3.912873886542905e-16
],
[
0,
0,
8.689753
]
] | [
38,
38,
38,
38,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.208817 | 0 | 0 | 62 | 62 | [
"Sr",
"Zn"
] |
mp-756909 | mp-756909 | TlGaO3 | # generated using pymatgen
data_TlGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35239100
_cell_length_b 5.49830500
_cell_length_c 7.87435000
_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_TlGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35239100
_cell_length_b 5.49830500
_cell_length_c 7.87435000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.09741886859099967,
5.221030977155,
5.9057625
],
[
2.5787766314089997,
2.471878477155,
5.9057625
],
[
2.773614368591,
3.026426522845,
1.9685875000000004
],
[
5.254972131409,
0.277274022845,
1.9685875000000004
],
[
-1.683370404746472e-16,
2.7... | [
[
5.352391,
0,
3.2773942529675506e-16
],
[
-3.366740809492944e-16,
5.498305,
3.366740809492944e-16
],
[
0,
0,
7.87435
]
] | [
81,
81,
81,
81,
31,
31,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.616891 | 0.2374 | 0.069592 | 62 | 62 | [
"Ga",
"O",
"Tl"
] |
mp-1208207 | mp-1208207 | TiCr2O5 | # generated using pymatgen
data_TiCr2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08375900
_cell_length_b 5.61490221
_cell_length_c 7.24362120
_cell_angle_alpha 109.56061677
_cell_angle_beta 90.00009266
_cell_angle_gamma 63.08374105
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiCr2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.01326966
_cell_length_b 5.08375900
_cell_length_c 7.24362120
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.05393458
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.5417817465193178,
4.6402616676735065,
1.8799542070015804
],
[
2.5418224162511387,
4.640280228887228,
5.5017723266166945
],
[
2.5755765196192573,
1.1464751282465797,
2.533258751343401
],
[
2.5081226635829807,
1.1464612073362885,
6.155070846214729
],
... | [
[
5.083758999993352,
0,
0.000008221567330623582
],
[
2.5417944551514147,
4.64030343040438,
1.879891446174953
],
[
0,
0,
7.2436212
]
] | [
22,
22,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.730495 | 1.0656 | 0.061733 | 15 | 15 | [
"Cr",
"O",
"Ti"
] |
mp-1018045 | mp-1018045 | Rb | # generated using pymatgen
data_Rb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.42723973
_cell_length_b 9.20356217
_cell_length_c 9.06210622
_cell_angle_alpha 85.73994247
_cell_angle_beta 47.60801863
_cell_angle_gamma 46.65203890
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb
... | # generated using pymatgen
data_Rb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97816000
_cell_length_b 17.42713400
_cell_length_c 17.72117800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb... | [
[
2.3963237749966524,
6.404262620465168,
0.67316536212858
],
[
4.792647551317504,
6.666087881725042,
5.948111810323017
],
[
4.792647552256748,
2.3093043809949716,
10.549892896509606
],
[
4.792647552313193,
2.0474791197350974,
5.94811181001074
]
] | [
[
4.792647552754593,
0,
1.3463307233911423
],
[
2.396323774498808,
8.71356700146014,
0.6731653622847181
],
[
0,
0,
9.203562172962327
]
] | [
37,
37,
37,
37
] | [
1,
1,
1
] | 0.074532 | 0 | 0.074532 | 70 | 70 | [
"Rb"
] |
mp-753419 | mp-753419 | Li3Mn3O5F3 | # generated using pymatgen
data_Li3Mn3O5F3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81840300
_cell_length_b 5.90587453
_cell_length_c 5.98772742
_cell_angle_alpha 92.75080811
_cell_angle_beta 119.06547996
_cell_angle_gamma 117.10615680
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li3Mn3O5F3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81840300
_cell_length_b 5.90587453
_cell_length_c 5.98772742
_cell_angle_alpha 92.75080811
_cell_angle_beta 119.06547996
_cell_angle_gamma 117.10615680
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
-0.02591455578108329,
0.11178696542002482,
5.928222109274555
],
[
-0.7788263193892168,
3.05623541280725,
4.356936844977711
],
[
1.7758325620534545,
1.1379040090882315,
3.011750182691012
],
[
3.392900015233869,
0.6415580454860167,
0.12784906380609512
],... | [
[
5.085662859435112,
0,
-2.8266316970152454
],
[
-3.2362026592117616,
4.932140543570475,
-0.2834360087952561
],
[
0,
0,
5.98772742
]
] | [
3,
3,
3,
25,
25,
25,
8,
8,
8,
8,
8,
9,
9,
9
] | [
1,
1,
1
] | -2.39342 | 0.7852 | 0.069634 | 1 | 1 | [
"F",
"Li",
"Mn",
"O"
] |
mp-3585 | mp-3585 | La(SiIr)2 | # generated using pymatgen
data_La(SiIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95163608
_cell_length_b 5.95163608
_cell_length_c 5.95163608
_cell_angle_alpha 139.23027707
_cell_angle_beta 139.23027707
_cell_angle_gamma 59.02389978
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_La(SiIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14620000
_cell_length_b 4.14620000
_cell_length_c 10.35885801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.1008025482789585,
2.4140136369335643,
-0.29817664163997715
],
[
1.2490705213430149,
1.4352958941733756,
3.3613675563412624
],
[
0.5691346461988797,
2.886982148330204,
1.5315954572013806
],
[
2.7807384234230934,
0.96232738277673... | [
[
3.8865403120352005,
0,
-1.444222582350835
],
[
-0.5366672424132273,
3.8493095311069387,
-1.444222582947881
],
[
0,
0,
5.95163608
]
] | [
57,
14,
14,
77,
77
] | [
1,
1,
1
] | -1.027117 | 0 | 0 | 139 | 139 | [
"Ir",
"La",
"Si"
] |
mp-1183061 | mp-1183061 | Ac2ZnSn | # generated using pymatgen
data_Ac2ZnSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68420231
_cell_length_b 5.68420231
_cell_length_c 5.68420231
_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_Ac2ZnSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03867600
_cell_length_b 8.03867600
_cell_length_c 8.03867600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6408878669033957,
1.16028293785412,
2.842101155
],
[
4.922663600710188,
3.4808488135623614,
8.526303464999998
],
[
0,
0,
0
],
[
3.2817757338067923,
2.3205658757082412,
5.68420231
]
] | [
[
4.922663600710189,
0,
2.8421011549999995
],
[
1.6408878669033948,
4.641131751416482,
2.842101155
],
[
0,
0,
5.684202309999999
]
] | [
89,
89,
30,
50
] | [
1,
1,
1
] | -0.436167 | 0 | 0 | 225 | 225 | [
"Ac",
"Sn",
"Zn"
] |
mp-550514 | mp-550514 | LaTaN2O | # generated using pymatgen
data_LaTaN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67030219
_cell_length_b 5.67030219
_cell_length_c 5.73464904
_cell_angle_alpha 60.99891914
_cell_angle_beta 60.99891914
_cell_angle_gamma 90.74234074
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaTaN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96690200
_cell_length_b 8.07079800
_cell_length_c 5.73464904
_cell_angle_alpha 90.00000000
_cell_angle_beta 133.64063033
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.514993417717908,
3.5205919881819425,
-1.2983311048710295
],
[
0.8363918043241481,
1.1708159013618977,
1.5347589307458842
],
[
2.4796530904571537,
0,
-1.374555303531286
],
[
4.155345701478181,
2.34570394477192,
-4.123665910593859
],
[
-0.0895780... | [
[
4.959306180914307,
0,
-2.7491106070625726
],
[
-1.6079209588722518,
4.69140788954384,
-2.7491106070625726
],
[
0,
0,
5.73464904
]
] | [
57,
57,
73,
73,
7,
7,
7,
7,
8,
8
] | [
1,
1,
1
] | -2.21808 | 0.6997 | 0 | 12 | 12 | [
"La",
"N",
"O",
"Ta"
] |
mp-545769 | mp-545769 | MnCo(BiO3)2 | # generated using pymatgen
data_MnCo(BiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55812221
_cell_length_b 5.55812221
_cell_length_c 9.73910375
_cell_angle_alpha 74.21691133
_cell_angle_beta 74.21691133
_cell_angle_gamma 59.54847378
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_MnCo(BiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.64877599
_cell_length_b 5.52014600
_cell_length_c 9.73910375
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.26206266
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.03352384663772249,
2.313899646601793,
6.53658042369051
],
[
2.7935968449681603,
2.267499238691543,
1.6907350478076757
],
[
2.7583507127794795,
4.5813988852933365,
8.227315471498185
],
[
0.08069901432518528,
4.5813988852933365,
3.357763596498186
],
... | [
[
5.520145996660877,
0,
3.380114562818409e-16
],
[
-2.760072998330439,
4.581398885293337,
-1.5117882785018146
],
[
0,
0,
9.73910375
]
] | [
25,
25,
27,
27,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.633574 | 0 | 0.02859 | 5 | 5 | [
"Bi",
"Co",
"Mn",
"O"
] |
mp-865924 | mp-865924 | LiZrAu2 | # generated using pymatgen
data_LiZrAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69673476
_cell_length_b 4.69673476
_cell_length_c 4.69673476
_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_LiZrAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64218600
_cell_length_b 6.64218600
_cell_length_c 6.64218600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.711661077998272,
1.9174339365322024,
4.696734760000001
],
[
0,
0,
0
],
[
1.355830538999136,
0.9587169682661012,
2.3483673800000004
],
[
4.067491616997408,
2.8761509047983025,
7.04510214
]
] | [
[
4.067491616997409,
0,
2.3483673799999996
],
[
1.355830538999135,
3.834867873064403,
2.34836738
],
[
0,
0,
4.696734759999999
]
] | [
3,
40,
79,
79
] | [
1,
1,
1
] | -0.535846 | 0 | 0 | 225 | 225 | [
"Li",
"Zr",
"Au"
] |
mp-1019519 | mp-1019519 | Ba2NaO | # generated using pymatgen
data_Ba2NaO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46858200
_cell_length_b 8.46858200
_cell_length_c 6.97787700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 133.59910733
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ba2NaO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67238000
_cell_length_b 15.56749400
_cell_length_c 6.97787700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.602349394790058,
5.626436672024999,
4.602397259739053
],
[
0.53045038407298,
1.3514403279750002,
1.2376068466894241
],
[
2.5359495053585386,
1.3514403279750002,
5.916686206524814
],
[
3.596850273504499,
5.626436672024999,
-0.07668210009633629
],
[
... | [
[
6.132799778863035,
0,
-2.6285778935715225
],
[
2.6715281467162286e-15,
6.977877,
4.272717366446968e-16
],
[
0,
0,
8.468582
]
] | [
56,
56,
56,
56,
11,
11,
8,
8
] | [
1,
1,
1
] | -1.453643 | 0 | 0 | 67 | 67 | [
"Ba",
"Na",
"O"
] |
mp-996986 | mp-996986 | LiCuO2 | # generated using pymatgen
data_LiCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35000633
_cell_length_b 5.35000633
_cell_length_c 5.29642100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 144.27575218
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28198800
_cell_length_b 10.18424399
_cell_length_c 5.29642100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.241717426524547,
1.3241052499999997,
1.6062035194633415
],
[
0.882070143810707,
3.97231575,
2.7371268785675347
],
[
3.11117683991381,
1.3241052499999997,
4.304198397659816
],
[
0.012610730421444493,
3.97231575,
0.03913200037106149
],
[
2.731446... | [
[
3.123787570335253,
0,
-1.0066759319691245
],
[
8.517294572322979e-16,
5.296421,
3.2431225122934114e-16
],
[
0,
0,
5.350006330000001
]
] | [
3,
3,
29,
29,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.405479 | 0.1615 | 0.045102 | 63 | 63 | [
"Cu",
"Li",
"O"
] |
mp-1516529 | mp-1516529 | BaNaSmWO6 | # generated using pymatgen
data_BaNaSmWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02273711
_cell_length_b 6.02273711
_cell_length_c 6.02273711
_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_BaNaSmWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.51743650
_cell_length_b 8.51743650
_cell_length_c 8.51743650
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.215843337575272,
3.6881581936061494,
9.034105664999998
],
[
1.7386144458584236,
1.229386064535382,
3.011368554999999
],
[
0,
0,
0
],
[
3.4772288917168477,
2.458772129070766,
6.022737109999998
],
[
2.6789592991634974,
3.587695813289758,
... | [
[
5.215843337575273,
0,
3.011368554999999
],
[
1.7386144458584227,
4.9175442581415325,
3.011368555
],
[
0,
0,
6.022737109999999
]
] | [
56,
11,
62,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.873897 | 2.8395 | 0.027334 | 216 | 216 | [
"Ba",
"Na",
"O",
"Sm",
"W"
] |
mp-541183 | mp-541183 | Ta2NiSe7 | # generated using pymatgen
data_Ta2NiSe7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54910155
_cell_length_b 7.54910155
_cell_length_c 18.64952338
_cell_angle_alpha 72.72597029
_cell_angle_beta 72.72597029
_cell_angle_gamma 26.92481236
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ta2NiSe7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.68334801
_cell_length_b 3.51497200
_cell_length_c 18.64952338
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.77812192
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.4871896229593276,
6.618793724988092,
8.228145751654793
],
[
0.6933539602252952,
0.6914948134256298,
10.88532281211337
],
[
3.3154111144735494,
2.671186742224912,
2.197932964496469
],
[
1.8651324687110726,
4.639101796188807,
16.915535599271692
],
[
... | [
[
3.4980297232540543,
0,
0.34469729450983133
],
[
1.6825138599305682,
7.310288538413719,
0.8472088340491691
],
[
0,
0,
17.921562435209157
]
] | [
73,
73,
73,
73,
28,
28,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.928091 | 0 | 0.004483 | 12 | 12 | [
"Ni",
"Se",
"Ta"
] |
mp-22971 | mp-22971 | SbSBr | # generated using pymatgen
data_SbSBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99459500
_cell_length_b 8.67747100
_cell_length_c 10.38560300
_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_SbSBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99459500
_cell_length_b 8.67747100
_cell_length_c 10.38560300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9986487499999999,
0.9082882445120001,
9.019979290323999
],
[
2.9959462499999994,
7.769182755488001,
1.3656237096760007
],
[
2.99594625,
3.4304472554880006,
3.8271777903240003
],
[
0.9986487499999996,
5.247023744512,
6.558425209676001
],
[
2.995... | [
[
3.994595,
0,
2.4459839903200107e-16
],
[
-5.313418542421991e-16,
8.677471,
5.313418542421991e-16
],
[
0,
0,
10.385603
]
] | [
51,
51,
51,
51,
16,
16,
16,
16,
35,
35,
35,
35
] | [
1,
1,
1
] | -0.788562 | 1.8194 | 0 | 62 | 62 | [
"Br",
"S",
"Sb"
] |
mp-18667 | mp-18667 | TbGe2Ir | # generated using pymatgen
data_TbGe2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.48937619
_cell_length_b 9.48937619
_cell_length_c 9.48937619
_cell_angle_alpha 153.84710583
_cell_angle_beta 123.86196195
_cell_angle_gamma 62.94696829
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_TbGe2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29396000
_cell_length_b 8.93016400
_cell_length_c 16.18663400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.036044372390244,
2.3036884693468624,
3.5815850378482303
],
[
3.4627038973948294,
5.767462539071996,
5.418465341814144
],
[
0.17056474118450388,
5.515444077940381,
0.7343256048819394
],
[
-0.2560947838200817,
2.051670008215248,
-1.1025546990839745
],
... | [
[
4.182613564261249,
0,
-0.9715123587687956
],
[
-0.9760044506865018,
7.819132547287243,
-4.201953188501033
],
[
0,
0,
9.489376189999998
]
] | [
65,
65,
65,
65,
32,
32,
32,
32,
32,
32,
32,
32,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.806667 | 0 | 0 | 71 | 71 | [
"Ge",
"Ir",
"Tb"
] |
mp-753014 | mp-753014 | VO2F | # generated using pymatgen
data_VO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61187100
_cell_length_b 4.87343200
_cell_length_c 13.62777100
_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_VO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61187100
_cell_length_b 4.87343200
_cell_length_c 13.62777100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
0.90296775,
0.365039550528,
1.214043607306
],
[
2.7089032499999997,
2.801755550528,
5.599841892694
],
[
0.9029677499999998,
2.071676449472,
8.027929107305999
],
[
2.708903249999999,
4.508392449472001,
12.413727392694
],
[
2.708903249999999,
4... | [
[
3.611871,
0,
2.2116331295415748e-16
],
[
-2.984116449831142e-16,
4.873432,
2.984116449831142e-16
],
[
0,
0,
13.627771
]
] | [
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.460762 | 3.0636 | 0.005366 | 62 | 62 | [
"F",
"O",
"V"
] |
mp-30676 | mp-30676 | Zr3Ti2Ga3 | # generated using pymatgen
data_Zr3Ti2Ga3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96150784
_cell_length_b 7.96150784
_cell_length_c 5.49760200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999870
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Zr3Ti2Ga3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96150784
_cell_length_b 7.96150784
_cell_length_c 5.49760200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.123201500000001,
5.220649357463047,
3.0141431539389054
],
[
1.374400500000002,
5.220649357463047,
-3.0141433908444544
],
[
1.3744005000000026,
6.894868132189411,
2.0475324683437672
],
[
4.1232014999999995,
4.865739073740345e-17,
1.93322129521664
],
... | [
[
5.497602,
0,
3.3663103461430433e-16
],
[
2.63974763141293e-15,
6.894868132189411,
-3.9807540764395926
],
[
0,
0,
7.9615078399999994
]
] | [
40,
40,
40,
40,
40,
40,
22,
22,
22,
22,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.512443 | 0 | 0 | 193 | 193 | [
"Ga",
"Ti",
"Zr"
] |
mp-1207222 | mp-1207222 | Rb2VCl6 | # generated using pymatgen
data_Rb2VCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19531354
_cell_length_b 7.19531354
_cell_length_c 7.19531354
_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_Rb2VCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.17570999
_cell_length_b 10.17570999
_cell_length_c 10.17570999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
6.231324313834137,
4.406211678084729,
10.79297031
],
[
2.0771081046113786,
1.4687372260282423,
3.5976567699999977
],
[
0,
0,
0
],
[
3.0269571782015343,
4.531659462034253,
5.24284362498038
],
[
5.281475240243982,
1.3432894420787183,
9.1477... | [
[
6.231324313834138,
0,
3.597656770000001
],
[
2.0771081046113777,
5.874948904112972,
3.5976567700000004
],
[
0,
0,
7.195313539999998
]
] | [
37,
37,
23,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.955506 | 0 | 0 | 225 | 225 | [
"Cl",
"Rb",
"V"
] |
mp-1308806 | mp-1308806 | Li5MnO3F | # generated using pymatgen
data_Li5MnO3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74271461
_cell_length_b 6.79539215
_cell_length_c 6.79545058
_cell_angle_alpha 90.11913408
_cell_angle_beta 78.67993901
_cell_angle_gamma 78.68024724
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li5MnO3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.60018073
_cell_length_b 9.62016299
_cell_length_c 4.74271461
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.13375020
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.5743996280250914,
3.4322482660450016,
3.0403442408215056
],
[
3.124015384975651,
1.5253571294678516,
0.8658697905817565
],
[
1.0901835938067748,
0.20946390744686016,
2.9031587920220185
],
[
-0.35340852999075456,
1.9060057215094395,
4.89527184027352
]... | [
[
4.6504498008645,
0,
-0.9309449616098615
],
[
-1.3631197328457647,
6.657256148196641,
-0.01412952604124966
],
[
0,
0,
6.79545058
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
25,
25,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.189378 | 1.3229 | 0.079685 | 8 | 8 | [
"F",
"Li",
"Mn",
"O"
] |
mp-1186642 | mp-1186642 | PmSc3 | # generated using pymatgen
data_PmSc3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78502003
_cell_length_b 5.78502003
_cell_length_c 5.78502003
_cell_angle_alpha 131.23807015
_cell_angle_beta 131.23807015
_cell_angle_gamma 71.43510748
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PmSc3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77613400
_cell_length_b 4.77613400
_cell_length_c 9.39377001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
0,
0,
0
],
[
3.0392602450719575,
1.0643601512796474,
0.9209130368690817
],
[
0.417375830090868,
3.193080453838943,
0.9209130366980165
],
[
1.7283180375814131,
2.1287203025592953,
-1.971596978216451
]
] | [
[
4.350202452562503,
0,
-1.9715969780453861
],
[
-0.8935663773996771,
4.257440605118591,
-1.971596978387516
],
[
0,
0,
5.78502003
]
] | [
61,
21,
21,
21
] | [
1,
1,
1
] | 0.063267 | 0 | 0.063267 | 139 | 139 | [
"Pm",
"Sc"
] |
mp-1190110 | mp-1190110 | Zr5AgSb3 | # generated using pymatgen
data_Zr5AgSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.76183900
_cell_length_b 8.76183911
_cell_length_c 5.89188200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000335
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Zr5AgSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.76183905
_cell_length_b 8.76183905
_cell_length_c 5.89188200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.891882000000001,
2.5293249672411036,
4.380919684552581
],
[
5.891882000000002,
5.058649934482205,
2.5910516275045485e-7
],
[
2.9459410000000017,
5.058649934482205,
2.5910516275045485e-7
],
[
2.945941000000001,
2.5293249672411036,
4.380919684552581
],... | [
[
5.891882,
0,
3.607737216126953e-16
],
[
2.9051083196981147e-15,
7.587974901723307,
-4.380919166342255
],
[
0,
0,
8.76183911
]
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
47,
47,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.694182 | 0 | 0 | 193 | 193 | [
"Ag",
"Sb",
"Zr"
] |
mp-558747 | mp-558747 | TiTlPS5 | # generated using pymatgen
data_TiTlPS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74694400
_cell_length_b 7.11729269
_cell_length_c 9.40704604
_cell_angle_alpha 106.78025896
_cell_angle_beta 99.71960459
_cell_angle_gamma 91.61313930
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiTlPS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74694400
_cell_length_b 7.11729269
_cell_length_c 9.40704604
_cell_angle_alpha 106.78025896
_cell_angle_beta 99.71960459
_cell_angle_gamma 91.61313930
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1917783127204857,
1.8810281608270758,
-1.1370849242231211
],
[
2.9030895805459234,
4.910545362279005,
7.350290860678124
],
[
4.451921167581372,
4.702010097252033,
1.9065920242081156
],
[
1.6429467256850365,
2.0895634258540476,
4.306613912246887
],
... | [
[
6.6500967484464155,
0,
-1.1390639031408276
],
[
-0.5552288551800063,
6.791573523106081,
-2.05477620040417
],
[
0,
0,
9.40704604
]
] | [
22,
22,
81,
81,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.030374 | 1.1772 | 0.003341 | 2 | 2 | [
"Ti",
"Tl",
"P",
"S"
] |
mp-1220349 | mp-1220349 | NbB2W | # generated using pymatgen
data_NbB2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62751073
_cell_length_b 4.62751073
_cell_length_c 3.13692000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 138.95091287
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NbB2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.24489000
_cell_length_b 8.66753201
_cell_length_c 3.13692000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
1.5684600000000004,
2.592850659331814,
2.29833762238271
],
[
1.5684600000000002,
1.701939153706646,
-0.08140529152000688
],
[
3.13692,
1.347994132518559,
3.600671295172527
],
[
3.13692,
0.4350383653716526,
1.1620452320262007
]
] | [
[
3.13692,
0,
1.9208095185906576e-16
],
[
4.886941859457196e-16,
3.0389111554643353,
-1.1376863009692848
],
[
0,
0,
4.62751073
]
] | [
41,
5,
5,
74
] | [
1,
1,
1
] | -0.58503 | 0 | 0 | 38 | 38 | [
"B",
"Nb",
"W"
] |
mp-1120803 | mp-1120803 | K2SrCl4 | # generated using pymatgen
data_K2SrCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.49263271
_cell_length_b 9.49263271
_cell_length_c 9.49263301
_cell_angle_alpha 32.60765878
_cell_angle_beta 32.60765878
_cell_angle_gamma 32.60765979
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2SrCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32974996
_cell_length_b 5.32974996
_cell_length_c 26.94015582
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.74078437278795,
3.5036317909091457,
8.850816487762016
],
[
1.7135309078831458,
1.0457771924029302,
3.634267604896715
],
[
0,
0,
0
],
[
6.6368601583621425,
4.050511695384107,
5.787236275460069
],
[
0.8174551223089538,
0.49889728792796895,
... | [
[
5.115422109850802,
0,
1.496225541329366
],
[
2.338893170820295,
4.549408983312077,
1.496225541329365
],
[
0,
0,
9.49263301
]
] | [
19,
19,
38,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.468395 | 4.8208 | 0.063229 | 166 | 166 | [
"Cl",
"K",
"Sr"
] |
mp-38901 | mp-38901 | Nd2SmS4 | # generated using pymatgen
data_Nd2SmS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40124099
_cell_length_b 7.40124099
_cell_length_c 7.40124099
_cell_angle_alpha 109.49830575
_cell_angle_beta 109.49830575
_cell_angle_gamma 109.41706397
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Nd2SmS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54336000
_cell_length_b 8.54336000
_cell_length_c 8.55192800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.0006372022528850699,
1.5114346882182839,
3.701522087050872
],
[
4.358508361114128,
3.021636381105712,
-2.4663327346400683
],
[
-0.43958340386690975,
5.288582914211328,
2.47128029723132
],
[
3.051508738115974,
2.2665355346619984,
1.234287760411163
],... | [
[
6.976789895779513,
0,
-2.4703787054367146
],
[
-3.491891649224359,
6.044094759098662,
-2.4604835795366427
],
[
0,
0,
7.40124099
]
] | [
60,
60,
60,
60,
62,
62,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.299538 | 0 | 0.039379 | 122 | 122 | [
"Nd",
"S",
"Sm"
] |
mp-1225922 | mp-1225922 | CsMgAlF6 | # generated using pymatgen
data_CsMgAlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22298141
_cell_length_b 7.22298141
_cell_length_c 7.22298141
_cell_angle_alpha 120.46534322
_cell_angle_beta 119.31925575
_cell_angle_gamma 90.18950051
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CsMgAlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17211800
_cell_length_b 7.29717400
_cell_length_c 10.19793199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
7.280729545431844,
5.20917961100014,
8.93924751370682
],
[
1.0532567214083688,
0.725212372321866,
5.381457350817802
],
[
4.166993133420107,
2.967195991661003,
7.160352432262311
],
[
3.1128738523399604,
1.0949641872266609e-17,
1.7804031890668692
],
[
... | [
[
6.225747704679921,
0,
3.5608063781337385
],
[
2.108238562160292,
5.934391983322006,
3.5369170760012762
],
[
0,
0,
7.222981410389607
]
] | [
55,
55,
12,
12,
13,
13,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.741058 | 6.8485 | 0 | 74 | 74 | [
"Al",
"Cs",
"F",
"Mg"
] |
mp-1224732 | mp-1224732 | Fe(RhSe2)2 | # generated using pymatgen
data_Fe(RhSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67351245
_cell_length_b 6.26576435
_cell_length_c 6.48655093
_cell_angle_alpha 115.87166079
_cell_angle_beta 73.62360700
_cell_angle_gamma 90.06467684
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Fe(RhSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.44679604
_cell_length_b 3.67351245
_cell_length_c 6.26576435
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.03114371
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.7445075442683822,
1.6449817134529243,
4.217977800183309
],
[
2.1023390792613252,
3.9431740718839188,
6.1533087651853835
],
[
-0.7136118354631039,
5.575318842144581,
9.180159099587947
],
[
2.7423850698510814,
3.018294640000046,
3.938477834005455
],
... | [
[
3.524478870574263,
0,
1.0357327894686787
],
[
-0.7960960456400883,
5.5812796488095096,
2.7341088964472386
],
[
0,
0,
6.48655093
]
] | [
26,
45,
45,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.586687 | 0 | 0.050816 | 8 | 8 | [
"Fe",
"Rh",
"Se"
] |
mp-1205422 | mp-1205422 | Hf2Co7 | # generated using pymatgen
data_Hf2Co7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75111132
_cell_length_b 4.75111132
_cell_length_c 12.06912537
_cell_angle_alpha 87.85060611
_cell_angle_beta 87.85060611
_cell_angle_gamma 121.66504605
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Hf2Co7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63104200
_cell_length_b 8.29733000
_cell_length_c 12.06912537
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.41357198
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.724553403721766,
4.148664999234471,
11.111470238858562
],
[
3.510064360103238,
4.148664999234471,
1.6704206904886103
],
[
5.95604218451645,
4.148664999234471,
7.907629301500436
],
[
3.2785755793085545,
4.148664999234471,
4.874261627846735
],
[
... | [
[
4.617308881912503,
0,
0.3563827796735871
],
[
2.3086544409562504,
4.148664999234471,
0.17819138983679234
],
[
0,
0,
12.06912537
]
] | [
72,
72,
72,
72,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.25502 | 0 | 0.008048 | 12 | 12 | [
"Co",
"Hf"
] |
mp-1092318 | mp-1092318 | TmInAu | # generated using pymatgen
data_TmInAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72642000
_cell_length_b 7.72642000
_cell_length_c 3.93417800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmInAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72642000
_cell_length_b 7.72642000
_cell_length_c 3.93417800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9670890000000016,
3.9795427233192755,
5.4288299374400015
],
[
1.9670890000000012,
2.711733276988887,
1.5656199374400004
],
[
1.967089,
3.6392725003205825e-16,
4.595180125120001
],
[
6.687530235495339e-16,
1.746744217328445,
6.71793675592
],
[
1... | [
[
3.934178,
0,
2.408989247487968e-16
],
[
2.561800985066095e-15,
6.6912760003081635,
-3.8632099999999987
],
[
0,
0,
7.72642
]
] | [
69,
69,
69,
49,
49,
49,
79,
79,
79
] | [
1,
1,
1
] | -0.723812 | 0 | 0 | 189 | 189 | [
"Au",
"In",
"Tm"
] |
mp-510374 | mp-510374 | GdAs | # generated using pymatgen
data_GdAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16986950
_cell_length_b 4.16986950
_cell_length_c 4.16986950
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd... | # generated using pymatgen
data_GdAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89708600
_cell_length_b 5.89708600
_cell_length_c 5.89708600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd... | [
[
2.407475278310611,
1.7023420948324035,
4.169869500000001
],
[
0,
0,
0
]
] | [
[
3.6112129174659153,
0,
2.0849347499999995
],
[
1.2037376391553045,
3.404684189664807,
2.0849347499999995
],
[
0,
0,
4.1698695
]
] | [
64,
33
] | [
1,
1,
1
] | -1.532647 | 0 | 0 | 225 | 225 | [
"Gd",
"As"
] |
mp-1181496 | mp-1181496 | Gd(CoB)4 | # generated using pymatgen
data_Gd(CoB)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01623200
_cell_length_b 5.01623200
_cell_length_c 6.99858700
_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_Gd(CoB)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01623200
_cell_length_b 5.01623200
_cell_length_c 6.99858700
_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
],
[
2.508116,
2.508116,
3.4992935000000003
],
[
1.2757180897759997,
2.508116,
6.039234691213999
],
[
3.7405139102239993,
2.508116,
6.039234691214
],
[
-2.3169301532744085e-16,
3.783834089776,
2.5399411912140004
],
[
-7.54... | [
[
5.016232,
0,
3.071556231290263e-16
],
[
-3.071556231290263e-16,
5.016232,
3.071556231290263e-16
],
[
0,
0,
6.998587
]
] | [
64,
64,
27,
27,
27,
27,
27,
27,
27,
27,
5,
5,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.47949 | 0 | 0.000976 | 137 | 137 | [
"B",
"Co",
"Gd"
] |
mp-763878 | mp-763878 | LiMn2O2F3 | # generated using pymatgen
data_LiMn2O2F3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31336939
_cell_length_b 5.31336939
_cell_length_c 9.99362393
_cell_angle_alpha 89.37440106
_cell_angle_beta 89.37440106
_cell_angle_gamma 44.80241033
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiMn2O2F3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.82482401
_cell_length_b 4.04974200
_cell_length_c 9.99362393
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.67666341
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.3352920579905227e-16,
1.3425569913975273,
0.585210169942393
],
[
2.024871001735234,
3.569512434683183,
9.350399500742608
],
[
-3.167483064248443e-16,
1.3792697982880544,
4.403879930713492
],
[
-8.789058187635381e-17,
1.8077397901862229,
7.4676714929502... | [
[
4.049742003470465,
0,
2.4797517909613473e-16
],
[
-2.0248710017352303,
4.91206942608071,
-0.05801425931499879
],
[
0,
0,
9.99362393
]
] | [
3,
3,
25,
25,
25,
25,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.517703 | 0 | 0.064091 | 12 | 12 | [
"F",
"Li",
"Mn",
"O"
] |
mp-559734 | mp-559734 | UOF4 | # generated using pymatgen
data_UOF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03099111
_cell_length_b 8.03099111
_cell_length_c 8.03099147
_cell_angle_alpha 114.43791264
_cell_angle_beta 114.43791264
_cell_angle_gamma 114.43791523
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_UOF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.50404405
_cell_length_b 13.50404405
_cell_length_c 5.77873367
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8112188778829674,
7.537348483827591e-16,
3.150637181362873
],
[
-0.3592224784430703,
2.817389232876936,
-1.586779076579416
],
[
2.445802755443478,
3.934632817510433,
1.7356978980273245
],
[
0.5834063276550385,
4.019384198286894,
-2.534506500335347
],... | [
[
5.610050261636968,
0,
-1.3860371307417438
],
[
-2.8050245079302836,
6.7520220503873665,
-3.3224770804163986
],
[
0,
0,
8.03099111
]
] | [
92,
92,
92,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.65864 | 2.4777 | 0.024583 | 160 | 160 | [
"F",
"O",
"U"
] |
mp-1813 | mp-1813 | Ba2Mg17 | # generated using pymatgen
data_Ba2Mg17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04690872
_cell_length_b 8.04690872
_cell_length_c 8.04690901
_cell_angle_alpha 83.01232783
_cell_angle_beta 83.01232783
_cell_angle_gamma 83.01232060
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ba2Mg17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.66538247
_cell_length_b 10.66538247
_cell_length_c 15.54102679
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
5.862034608554633,
5.25724643689681,
6.624388090853336
],
[
2.9913977127083293,
2.682774158911818,
3.3804268835521123
],
[
2.985898447120798,
5.57657818521904,
0.9789529822027241
],
[
5.401836820277625,
1.2701174545879315,
6.10434243426093
],
[
7... | [
[
7.987139100244118,
0,
0.9789529822027241
],
[
0.8662932210188447,
7.940020595808629,
0.9789529822027241
],
[
0,
0,
8.04690901
]
] | [
56,
56,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.056612 | 0 | 0 | 166 | 166 | [
"Ba",
"Mg"
] |
mp-982261 | mp-982261 | PbSe2 | # generated using pymatgen
data_PbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06259992
_cell_length_b 6.06259992
_cell_length_c 6.06259992
_cell_angle_alpha 115.10710616
_cell_angle_beta 115.10710616
_cell_angle_gamma 98.70670709
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50530400
_cell_length_b 6.50530400
_cell_length_c 7.89826000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
4.672061384351013,
1.255343555645293,
-1.2862161405885428
],
[
3.0366195082475125,
3.7660306669358783,
1.2862161406821762
],
[
0.10025190868156023,
1.853303862192927,
4.317516100646509
],
[
2.1186466615142026,
3.1680703603882456,
-1.7450838193289748
],... | [
[
5.489782322402762,
0,
-2.572432281223902
],
[
-3.270883752206999,
5.021374222581172,
-0.9177353574585635
],
[
0,
0,
6.06259992
]
] | [
82,
82,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.634514 | 0 | 0 | 140 | 140 | [
"Pb",
"Se"
] |
mp-1184820 | mp-1184820 | HoScAl2 | # generated using pymatgen
data_HoScAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91697307
_cell_length_b 4.91697307
_cell_length_c 4.91697307
_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_HoScAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95365000
_cell_length_b 6.95365000
_cell_length_c 6.95365000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8388157255626396,
2.007345850084352,
4.916973069999999
],
[
0,
0,
0
],
[
1.41940786278132,
1.0036729250421765,
2.458486535
],
[
4.25822358834396,
3.0110187751265283,
7.375459604999998
]
] | [
[
4.25822358834396,
0,
2.458486534999999
],
[
1.4194078627813194,
4.014691700168704,
2.458486534999999
],
[
0,
0,
4.916973069999999
]
] | [
67,
21,
13,
13
] | [
1,
1,
1
] | -0.406942 | 0 | 0.023411 | 225 | 225 | [
"Al",
"Ho",
"Sc"
] |
mp-569765 | mp-569765 | InBi | # generated using pymatgen
data_InBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85883800
_cell_length_b 4.85883800
_cell_length_c 5.17545000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In... | # generated using pymatgen
data_InBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85883800
_cell_length_b 4.85883800
_cell_length_c 5.17545000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In... | [
[
-1.487590101068882e-16,
2.429419,
2.6128880379000003
],
[
2.429419,
0,
2.5625619621
],
[
2.429419,
2.429419,
2.975180202137764e-16
],
[
0,
0,
0
]
] | [
[
4.858838,
0,
2.975180202137764e-16
],
[
-2.975180202137764e-16,
4.858838,
2.975180202137764e-16
],
[
0,
0,
5.17545
]
] | [
49,
49,
83,
83
] | [
1,
1,
1
] | 0.06032 | 0 | 0.061485 | 129 | 129 | [
"Bi",
"In"
] |
mp-1651 | mp-1651 | Th2Al | # generated using pymatgen
data_Th2Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14221423
_cell_length_b 6.14221423
_cell_length_c 6.14221423
_cell_angle_alpha 102.52085982
_cell_angle_beta 102.52085982
_cell_angle_gamma 124.50025575
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Th2Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68736800
_cell_length_b 7.68736800
_cell_length_c 5.71978400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
3.796458056109296,
4.436180869253732,
5.068509505349717
],
[
2.0655414656048308,
2.717895021758039,
2.2162443937546743
],
[
5.527374646100941,
2.717895021758039,
7.9207746166749535
],
[
3.796458055596476,
0.9996091742623455,
5.06850950507991
],
[
... | [
[
5.061944073929747,
0,
2.663203186668575
],
[
2.530972037776025,
5.435790043516079,
1.3316015937610521
],
[
0,
0,
6.14221423
]
] | [
90,
90,
90,
90,
13,
13
] | [
1,
1,
1
] | -0.228722 | 0 | 0 | 140 | 140 | [
"Th",
"Al"
] |
mp-14006 | mp-14006 | BaGeF6 | # generated using pymatgen
data_BaGeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94815540
_cell_length_b 4.94815540
_cell_length_c 4.94815550
_cell_angle_alpha 98.24469656
_cell_angle_beta 98.24469656
_cell_angle_gamma 98.24470333
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaGeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48268785
_cell_length_b 7.48268785
_cell_length_c 7.23784011
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0386087243936295,
2.41395340943248,
1.7645072344529706
],
[
0,
0,
0
],
[
2.996754824858635,
3.5485115118657458,
-0.6730851748081331
],
[
3.538007828303802,
0.36099224866017054,
3.0623039569844512
],
[
0.5392096204834569,
4.466914570204789,
... | [
[
4.897014554401027,
0,
-0.7095705155470295
],
[
-0.8197971056137681,
4.82790681886496,
-0.7095705155470297
],
[
0,
0,
4.9481555
]
] | [
56,
32,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.403496 | 5.6074 | 0 | 166 | 166 | [
"Ba",
"Ge",
"F"
] |
mp-20318 | mp-20318 | Mn2B | # generated using pymatgen
data_Mn2B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12852433
_cell_length_b 4.12852433
_cell_length_c 4.12852433
_cell_angle_alpha 104.30156438
_cell_angle_beta 104.30156438
_cell_angle_gamma 120.39437334
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn2B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06640600
_cell_length_b 5.06640600
_cell_length_c 4.10389000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn... | [
[
4.451392269396826,
2.927618023031762,
4.6138888244490825
],
[
0.8902784538743123,
0.6548720137422083,
2.5741874968869225
],
[
3.2356315739175203,
1.7912450183869852,
2.6079606564110724
],
[
2.1060391493536184,
1.791245018386985,
4.580115664924933
],
... | [
[
3.5611138156881172,
0,
2.0397013276570117
],
[
1.780556907583021,
3.5824900367739705,
1.0198506636789926
],
[
0,
0,
4.128524330000001
]
] | [
25,
25,
25,
25,
5,
5
] | [
1,
1,
1
] | -0.396921 | 0 | 0 | 140 | 140 | [
"Mn",
"B"
] |
mp-1207906 | mp-1207906 | V2Fe2Pb(O4F)2 | # generated using pymatgen
data_V2Fe2Pb(O4F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62527316
_cell_length_b 5.62527316
_cell_length_c 7.91068900
_cell_angle_alpha 69.43136627
_cell_angle_beta 69.43136627
_cell_angle_gamma 67.15594300
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_V2Fe2Pb(O4F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.37321200
_cell_length_b 6.22235400
_cell_length_c 7.91068900
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.94170219
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
2.924994898157615,
2.1414596407713686,
7.752462906501714
],
[
3.9326263310997787,
2.8791710288416246,
4.110871024147603
],
[
0.7954739651633536,
2.5103153348064966,
4.943505732662329
],
[
4.224284579792051,
5.020630669612993,
6.9198281979869884
],
[
... | [
[
5.266673298930687,
0,
1.9763224653246592
],
[
1.5909479303267071,
5.020630669612993,
1.9763224653246592
],
[
0,
0,
7.910689
]
] | [
23,
23,
26,
26,
82,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.171951 | 0 | 0.031474 | 12 | 12 | [
"F",
"Fe",
"O",
"Pb",
"V"
] |
mp-20844 | mp-20844 | Dy3(CuSn)4 | # generated using pymatgen
data_Dy3(CuSn)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44270189
_cell_length_b 8.44270189
_cell_length_c 8.44270189
_cell_angle_alpha 149.32598391
_cell_angle_beta 131.33492817
_cell_angle_gamma 58.63130189
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Dy3(CuSn)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46612200
_cell_length_b 6.95732400
_cell_length_c 14.72298400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
0.06901212668991734,
3.970801140372832,
0.2516271632941609
],
[
3.4518426674022837,
2.319556973934659,
4.1431642442806575
],
[
2.115958161006285,
6.1795660368401935,
-0.7276524014733797
],
[
1.4048966330859163,
0.1107920774672984... | [
[
4.307069007580746,
0,
-1.181271468426922
],
[
-0.7862142134885445,
6.290358114307491,
-2.8666390139982587
],
[
0,
0,
8.44270189
]
] | [
66,
66,
66,
29,
29,
29,
29,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.508701 | 0 | 0 | 71 | 71 | [
"Cu",
"Dy",
"Sn"
] |
mp-35082 | mp-35082 | BH6N | # generated using pymatgen
data_BH6N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94102800
_cell_length_b 5.02302300
_cell_length_c 5.41648300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BH... | # generated using pymatgen
data_BH6N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94102800
_cell_length_b 5.02302300
_cell_length_c 5.41648300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BH... | [
[
0.8837967373319997,
4.984305538716,
3.593176334715741e-16
],
[
4.057231262668,
2.472794038716,
2.7082415000000006
],
[
3.556838534024,
1.994115015885,
1.7016964641100005
],
[
4.18806474308,
4.503165234615,
1.8777104956780006
],
[
3.556838534024,
... | [
[
4.941028,
0,
3.0255070623487244e-16
],
[
-3.075714519496768e-16,
5.023023,
3.075714519496768e-16
],
[
0,
0,
5.416483
]
] | [
5,
5,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
7,
7
] | [
1,
1,
1
] | -0.325561 | 6.0653 | 0.039784 | 31 | 31 | [
"B",
"H",
"N"
] |
mp-1078419 | mp-1078419 | Na3PSe4 | # generated using pymatgen
data_Na3PSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39092107
_cell_length_b 6.39092107
_cell_length_c 6.39092107
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Na3PSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37960000
_cell_length_b 7.37960000
_cell_length_c 7.37960000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-8.881784197001252e-16,
5.218165202489366,
-4.440892098500626e-16
],
[
1.5063545425005214,
2.609082601244683,
4.260614046430539
],
[
-1.506354542500522,
2.6090826012446824,
2.1303070235694612
],
[
0,
0,
0
],
[
3.0127090850010427,
5.2181652024... | [
[
6.025418170002087,
0,
-2.1303070242778452
],
[
-3.0127090850010445,
5.218165202489366,
-2.1303070228610776
],
[
0,
0,
6.39092107
]
] | [
11,
11,
11,
15,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.98136 | 1.522 | 0 | 217 | 217 | [
"Na",
"P",
"Se"
] |
mp-7045 | mp-7045 | RbGdS2 | # generated using pymatgen
data_RbGdS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04341412
_cell_length_b 8.04341412
_cell_length_c 8.04341362
_cell_angle_alpha 29.78076596
_cell_angle_beta 29.78076596
_cell_angle_gamma 29.78076847
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbGdS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13384176
_cell_length_b 4.13384176
_cell_length_c 23.04349433
_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
],
[
2.9256531634269884,
1.7687872456148666,
5.083982017294621
],
[
4.5002221420644135,
2.720737928481314,
7.205730355505924
],
[
1.3510841847895638,
0.8168365627484191,
2.9622336790833206
]
] | [
[
3.9950240510496013,
0,
1.0622752072946204
],
[
1.8562822758043755,
3.537574491229732,
1.0622752072946204
],
[
0,
0,
8.04341362
]
] | [
37,
64,
16,
16
] | [
1,
1,
1
] | -2.103391 | 2.0019 | 0 | 166 | 166 | [
"Gd",
"Rb",
"S"
] |
mp-1219015 | mp-1219015 | Sn2Pd3Au | # generated using pymatgen
data_Sn2Pd3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62606851
_cell_length_b 4.62606851
_cell_length_c 5.79300500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000734
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sn2Pd3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62606851
_cell_length_b 4.62606851
_cell_length_c 5.79300500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.313033998382582,
1.3354309991551168,
4.523520091295
],
[
1.0130389861504917e-15,
2.670861998310234,
1.2694849087050009
],
[
2.313033998382582,
1.3354309991551168,
1.6001496341050012
],
[
1.0130389861504917e-15,
2.670861998310234,
4.192855365895
],
... | [
[
4.626067996765164,
0,
1.3104584089418751e-15
],
[
-2.313033998382582,
4.0062929974653505,
2.8326499967039323e-16
],
[
0,
0,
5.793005
]
] | [
50,
50,
46,
46,
46,
79
] | [
1,
1,
1
] | -0.415571 | 0 | 0.032038 | 164 | 164 | [
"Au",
"Pd",
"Sn"
] |
mp-1217095 | mp-1217095 | Ti3B4Mo | # generated using pymatgen
data_Ti3B4Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05944200
_cell_length_b 4.55387800
_cell_length_c 6.04776696
_cell_angle_alpha 89.63020373
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti3B4Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55387800
_cell_length_b 3.05944200
_cell_length_c 6.04776696
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.36979627
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5297209999999999,
3.9841367558805585,
1.0887608603904093
],
[
-1.0559179139522209e-16,
1.7244448190080472,
1.989384813033565
],
[
-3.3159231023566915e-17,
0.5415313386137728,
4.971923218191565
],
[
1.529721,
0.4656106659090846,
3.20238275026036
],
... | [
[
3.059442,
0,
1.8733679262384883e-16
],
[
-2.788387980353595e-16,
4.553783151672759,
0.02939126443885974
],
[
0,
0,
6.04776696
]
] | [
22,
22,
22,
5,
5,
5,
5,
42
] | [
1,
1,
1
] | -0.831067 | 0 | 0.001557 | 6 | 6 | [
"B",
"Mo",
"Ti"
] |
mp-1028409 | mp-1028409 | Mo3WSe8 | # generated using pymatgen
data_Mo3WSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32354577
_cell_length_b 3.32354577
_cell_length_c 37.82531500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999540
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Mo3WSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32354577
_cell_length_b 3.32354577
_cell_length_c 37.82531500
_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,
34.272723589885004
],
[
1.6617730005413651,
0.9594250002508239,
27.166141233
],
[
1.6617730005413651,
0.9594250002508239,
12.953619549585
],
[
0,
0,
20.060277557099997
],
[
0,
0,
25.489988049405003
],
[
0,
0,
11.2779... | [
[
3.3235460010827294,
0,
9.414839573628299e-16
],
[
-1.6617730005413647,
2.878275000752472,
2.0350848445251126e-16
],
[
0,
0,
37.825315
]
] | [
42,
42,
42,
74,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.957905 | 1.3976 | 0.063051 | 156 | 156 | [
"Mo",
"Se",
"W"
] |
mp-1105276 | mp-1105276 | Gd2TiZnO6 | # generated using pymatgen
data_Gd2TiZnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72995700
_cell_length_b 5.39904000
_cell_length_c 9.38925553
_cell_angle_alpha 55.47362008
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Gd2TiZnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39904000
_cell_length_b 5.72995700
_cell_length_c 9.38925553
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.52637992
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.601732114148942,
3.2600876849349993,
1.9261788541190767
],
[
5.301117182531699,
5.334847815064999,
5.767122762131938
],
[
2.797038022616572,
2.469869315065,
5.755708961906646
],
[
0.09765295423381455,
0.3951091849350006,
1.9147650538937857
],
[
... | [
[
5.398770136765514,
0,
-0.05398084816737941
],
[
-3.508586749650985e-16,
5.729957,
3.508586749650985e-16
],
[
0,
0,
7.735868664193102
]
] | [
64,
64,
64,
64,
22,
22,
30,
30,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.369564 | 2.7602 | 0.051316 | 14 | 14 | [
"Gd",
"O",
"Ti",
"Zn"
] |
mp-753107 | mp-753107 | Mn6O5F7 | # generated using pymatgen
data_Mn6O5F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72781200
_cell_length_b 5.72318105
_cell_length_c 7.92406492
_cell_angle_alpha 85.91259866
_cell_angle_beta 89.39205383
_cell_angle_gamma 88.10527967
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn6O5F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72781200
_cell_length_b 5.72318105
_cell_length_c 7.92406492
_cell_angle_alpha 85.91259866
_cell_angle_beta 89.39205383
_cell_angle_gamma 88.10527967
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.323462222076231,
2.80405968550563,
8.031587847974706
],
[
2.5806503514076766,
0.9092832015958537,
2.8432857726551295
],
[
2.5171319992855237,
4.754163649592327,
5.6635693616642255
],
[
0.18079764181407756,
3.83353765841292,
2.7189372565898675
],
[
... | [
[
4.727545859408909,
0,
0.05016427543272028
],
[
0.18490800261369753,
5.70562856315559,
0.4079375699192134
],
[
0,
0,
7.92406492
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.416727 | 0 | 0.067225 | 1 | 1 | [
"F",
"Mn",
"O"
] |
mp-4815 | mp-4815 | Pr(SiRh)2 | # generated using pymatgen
data_Pr(SiRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89459858
_cell_length_b 5.89459858
_cell_length_c 5.89459858
_cell_angle_alpha 139.05090496
_cell_angle_beta 139.05090496
_cell_angle_gamma 59.29724063
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Pr(SiRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12375800
_cell_length_b 4.12375800
_cell_length_c 10.24570200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.07888240867621,
2.3920620157428596,
-0.3268361900906729
],
[
1.2457867986935067,
1.4334621662252822,
3.3365258442049677
],
[
2.7627926007390338,
0.9563810454920354,
1.5048448270932013
],
[
0.561876606630683,
2.8691431364761066,... | [
[
3.863250597793209,
0,
-1.4424544628707447
],
[
-0.5385813904234924,
3.8255241819681425,
-1.442454463014962
],
[
0,
0,
5.894598580000001
]
] | [
59,
14,
14,
45,
45
] | [
1,
1,
1
] | -1.073772 | 0 | 0 | 139 | 139 | [
"Pr",
"Rh",
"Si"
] |
mp-1039481 | mp-1039481 | CeMg | # generated using pymatgen
data_CeMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46039237
_cell_length_b 6.46039237
_cell_length_c 7.99955783
_cell_angle_alpha 77.34982613
_cell_angle_beta 77.34982613
_cell_angle_gamma 28.15028411
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce... | # generated using pymatgen
data_CeMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.53287199
_cell_length_b 3.14226000
_cell_length_c 7.99955783
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.04852005
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-7.07237573053826e-17,
4.650618332036474,
1.3170467543435185
],
[
1.571129999345064,
2.166753566205705,
2.2495203662788854
],
[
-1.3841493672426001e-15,
0.6326596135283391,
4.429929629042861
],
[
1.5711299993450643,
6.102018943357025,
6.478621764472062
... | [
[
3.1422599986901285,
0,
1.9240793247423162e-16
],
[
-1.571129999345064,
6.104631725735639,
-1.4148115042839113
],
[
0,
0,
7.99955783
]
] | [
58,
58,
58,
12,
12,
12
] | [
1,
1,
1
] | 0.044585 | 0 | 0.06339 | 8 | 8 | [
"Ce",
"Mg"
] |
mp-1205647 | mp-1205647 | La2ScSi2 | # generated using pymatgen
data_La2ScSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46296000
_cell_length_b 7.46296000
_cell_length_c 4.55417900
_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_La2ScSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46296000
_cell_length_b 7.46296000
_cell_length_c 4.55417900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2770894999999998,
5.063454174880001,
1.3319741748800007
],
[
2.2770895,
2.3995058251200003,
6.130985825120001
],
[
2.2770895,
1.3319741748800003,
2.3995058251200003
],
[
2.2770894999999998,
6.130985825120001,
5.063454174880001
],
[
0,
0,
... | [
[
4.554179,
0,
2.7886303675470473e-16
],
[
-4.569745038082366e-16,
7.46296,
4.569745038082366e-16
],
[
0,
0,
7.46296
]
] | [
57,
57,
57,
57,
21,
21,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.66026 | 0 | 0 | 127 | 127 | [
"La",
"Sc",
"Si"
] |
mp-10212 | mp-10212 | ScGe2 | # generated using pymatgen
data_ScGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67730593
_cell_length_b 7.67730593
_cell_length_c 3.84777000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.41859077
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91986200
_cell_length_b 14.84583400
_cell_length_c 3.84777000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9619425000000001,
0.3809836138454185,
1.4429129106590721
],
[
2.8858275000000004,
3.408993046906429,
5.2336957534584725
],
[
0.9619425000000003,
1.6687570435423247,
6.320143427106708
],
[
2.8858275000000004,
2.1212196172095235,
0.35646523701083616
],... | [
[
3.84777,
0,
2.356079607177606e-16
],
[
6.094747309900872e-16,
3.7899766607518477,
-1.0006972658824569
],
[
0,
0,
7.67730593
]
] | [
21,
21,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.572224 | 0 | 0 | 63 | 63 | [
"Sc",
"Ge"
] |
mp-5221 | mp-5221 | HfAlCo2 | # generated using pymatgen
data_HfAlCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26619159
_cell_length_b 4.26619159
_cell_length_c 4.26619159
_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_HfAlCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03330601
_cell_length_b 6.03330601
_cell_length_c 6.03330601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.463086862901018,
1.7416654234088103,
4.266191590000002
],
[
0,
0,
0
],
[
3.694630294351527,
2.612498135113215,
6.399287385000001
],
[
1.231543431450509,
0.8708327117044051,
2.133095795000002
]
] | [
[
3.6946302943515263,
0,
2.1330957950000005
],
[
1.231543431450509,
3.483330846817619,
2.1330957950000005
],
[
0,
0,
4.26619159
]
] | [
72,
13,
27,
27
] | [
1,
1,
1
] | -0.585678 | 0 | 0 | 225 | 225 | [
"Hf",
"Al",
"Co"
] |
mp-1223202 | mp-1223202 | La2NiPt | # generated using pymatgen
data_La2NiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87764761
_cell_length_b 5.87764761
_cell_length_c 4.45972900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 140.51691079
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La2NiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97067800
_cell_length_b 11.06438800
_cell_length_c 4.45972900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2249577438457955,
2.2298645,
3.1087732883687567
],
[
0.5008212761722551,
4.459729,
1.3955503110484335
],
[
2.1886927992019896,
2.2298645,
0.22119655265345028
],
[
1.5601416545481814,
4.008827688321106e-32,
4.347371557224897
]
] | [
[
3.737304868231676,
0,
-1.3412069623963598
],
[
7.171791216319737e-16,
4.459729,
2.7307964224573135e-16
],
[
0,
0,
5.8776476099999995
]
] | [
57,
57,
28,
78
] | [
1,
1,
1
] | -0.751228 | 0 | 0.003491 | 38 | 38 | [
"La",
"Ni",
"Pt"
] |
mp-1227557 | mp-1227557 | BiTe2Pb2AuS3 | # generated using pymatgen
data_BiTe2Pb2AuS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18142500
_cell_length_b 9.66654700
_cell_length_c 12.29890200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_BiTe2Pb2AuS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18142500
_cell_length_b 9.66654700
_cell_length_c 12.29890200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.0453562499999998,
3.2407968806729994,
5.184159377628
],
[
3.1360687499999993,
6.425750119327,
11.333610377628002
],
[
3.1360687499999993,
9.585628335063,
4.852322702766001
],
[
3.1360687499999993,
9.584681013457,
1.2849277864500008
],
[
1.04535... | [
[
4.181425,
0,
2.560384371062361e-16
],
[
-5.919052921178725e-16,
9.666547,
5.919052921178725e-16
],
[
0,
0,
12.298902
]
] | [
83,
83,
52,
52,
52,
52,
82,
82,
82,
82,
79,
79,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.590826 | 0 | 0.017602 | 31 | 31 | [
"Au",
"Bi",
"Pb",
"S",
"Te"
] |
mp-21008 | mp-21008 | Ni3Ge | # generated using pymatgen
data_Ni3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57906600
_cell_length_b 3.57906600
_cell_length_c 3.57906600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_Ni3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57906600
_cell_length_b 3.57906600
_cell_length_c 3.57906600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
1.789533,
0,
1.789533
],
[
-1.0957729302092803e-16,
1.789533,
1.789533
],
[
1.789533,
1.789533,
2.1915458604185605e-16
],
[
0,
0,
0
]
] | [
[
3.579066,
0,
2.1915458604185605e-16
],
[
-2.1915458604185605e-16,
3.579066,
2.1915458604185605e-16
],
[
0,
0,
3.579066
]
] | [
28,
28,
28,
32
] | [
1,
1,
1
] | -0.289814 | 0 | 0 | 221 | 221 | [
"Ni",
"Ge"
] |
mp-1219126 | mp-1219126 | SmFe2Ni2B | # generated using pymatgen
data_SmFe2Ni2B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04517857
_cell_length_b 5.04517857
_cell_length_c 7.04993300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.67247866
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SmFe2Ni2B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07013400
_cell_length_b 8.72405000
_cell_length_c 7.04993300
_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,
7.03294266147
],
[
0,
0,
3.5658913610650007
],
[
1.273803217880719,
2.1918006431620487,
5.029661899922001
],
[
2.5225892849999996,
5.911966677029523e-17,
2.007341522956
],
[
-1.2487860671192805,
2.1918006431620487,
2.007341522956
... | [
[
5.045178569999999,
0,
3.08928089343866e-16
],
[
-2.497572134238561,
4.383601286324097,
3.0892808934386605e-16
],
[
0,
0,
7.049933
]
] | [
62,
62,
26,
26,
26,
26,
28,
28,
28,
28,
5,
5
] | [
1,
1,
1
] | -0.267525 | 0 | 0.067791 | 35 | 35 | [
"B",
"Fe",
"Ni",
"Sm"
] |
mp-1094122 | mp-1094122 | Mg | # generated using pymatgen
data_Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86392161
_cell_length_b 7.86392161
_cell_length_c 7.86392107
_cell_angle_alpha 23.56252642
_cell_angle_beta 23.56252642
_cell_angle_gamma 23.56251851
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg
_... | # generated using pymatgen
data_Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21124648
_cell_length_b 3.21124648
_cell_length_c 22.92673172
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | [
[
0,
0,
0
],
[
1.0326061728261147,
0.6134683608452518,
2.9130278231165834
],
[
3.6144190145033903,
2.1473159531544774,
6.262210897392236
]
] | [
[
3.1435996086016167,
0,
0.6556588252544089
],
[
1.503425578727888,
2.760784313999729,
0.655658825254409
],
[
0,
0,
7.86392107
]
] | [
12,
12,
12
] | [
1,
1,
1
] | 0.003384 | 0 | 0.003384 | 166 | 166 | [
"Mg"
] |
mp-23289 | mp-23289 | KCl | # generated using pymatgen
data_KCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83919600
_cell_length_b 3.83919600
_cell_length_c 3.83919600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCl... | # generated using pymatgen
data_KCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83919600
_cell_length_b 3.83919600
_cell_length_c 3.83919600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCl... | [
[
0,
0,
0
],
[
1.9195979999999997,
1.919598,
1.9195980000000001
]
] | [
[
3.839196,
0,
2.350829546349661e-16
],
[
-2.350829546349661e-16,
3.839196,
2.350829546349661e-16
],
[
0,
0,
3.839196
]
] | [
19,
17
] | [
1,
1,
1
] | -2.180585 | 4.8217 | 0.077649 | 221 | 221 | [
"K",
"Cl"
] |
mp-571343 | mp-571343 | Cs(CoSe)2 | # generated using pymatgen
data_Cs(CoSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81141652
_cell_length_b 7.81141652
_cell_length_c 7.81141652
_cell_angle_alpha 150.84330408
_cell_angle_beta 150.84330408
_cell_angle_gamma 41.70491594
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Cs(CoSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93232400
_cell_length_b 3.93232400
_cell_length_c 14.59954000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.789935459491824,
0.9492511012886117,
2.9159279814175543
],
[
0.7583657708404412,
2.847753303865835,
2.915927981737674
],
[
1.2030728219515368,
1.2873971255940462,
4.62583339504868
],
[
2.345228408380729,
2.509607279560401,
... | [
[
3.8057203038175156,
0,
-0.9897802787425062
],
[
-0.25741907348525017,
3.7970044051544467,
-0.9897802781022662
],
[
0,
0,
7.811416520000001
]
] | [
55,
27,
27,
34,
34
] | [
1,
1,
1
] | -0.654589 | 0 | 0.023685 | 139 | 139 | [
"Cs",
"Co",
"Se"
] |
mp-1104864 | mp-1104864 | Tb3Pt4 | # generated using pymatgen
data_Tb3Pt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91518885
_cell_length_b 7.91518885
_cell_length_c 7.91518903
_cell_angle_alpha 114.35782555
_cell_angle_beta 114.35782555
_cell_angle_gamma 114.35782837
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Tb3Pt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.30332998
_cell_length_b 13.30332998
_cell_length_c 5.73726196
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.8779717028587115,
5.8320734214948375,
1.2416819515905981
],
[
4.368378259753935,
2.5084492878752886,
-0.5704925462879782
],
[
1.927727001878201,
4.962807236191922,
-2.457469961394
],
[
1.9056691729987585,
0.8195915512861871,
2.0228109561618193
],
[... | [
[
5.567280910752447,
0,
-1.3862027538380508
],
[
-2.7836400348949772,
6.651664972781024,
-3.2644931884095314
],
[
0,
0,
7.91518885
]
] | [
65,
65,
65,
65,
65,
65,
78,
78,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.211388 | 0 | 0 | 148 | 148 | [
"Pt",
"Tb"
] |
mp-1228832 | mp-1228832 | AlNi6Ge | # generated using pymatgen
data_AlNi6Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55216700
_cell_length_b 3.55216700
_cell_length_c 7.10339900
_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_AlNi6Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55216700
_cell_length_b 3.55216700
_cell_length_c 7.10339900
_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
],
[
1.7760835,
1.7760835,
2.175074973293428e-16
],
[
1.7760835,
1.7760835,
3.5516995
],
[
1.7760835,
0,
1.774890791135
],
[
1.7760835,
0,
5.328508208865
],
[
-1.087537486646714e-16,
1.7760835,
1.774890791135
],
... | [
[
3.552167,
0,
2.175074973293428e-16
],
[
-2.175074973293428e-16,
3.552167,
2.175074973293428e-16
],
[
0,
0,
7.103399
]
] | [
13,
28,
28,
28,
28,
28,
28,
32
] | [
1,
1,
1
] | -0.359454 | 0 | 0.002501 | 123 | 123 | [
"Al",
"Ge",
"Ni"
] |
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