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-22594 | mp-22594 | Ba2LuIrO6 | # generated using pymatgen
data_Ba2LuIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90521419
_cell_length_b 5.90521419
_cell_length_c 5.90521419
_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_Ba2LuIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.35123400
_cell_length_b 8.35123400
_cell_length_c 8.35123400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7046885011094506,
1.2053967989452221,
2.952607095000001
],
[
5.114065503328347,
3.616190396835667,
8.857821285
],
[
0,
0,
0
],
[
3.409377002218899,
2.4107935978904442,
5.90521419
],
[
4.223706699198884,
1.2591574961781784,
7.31567459928... | [
[
5.114065503328347,
0,
2.9526070949999994
],
[
1.7046885011094475,
4.82158719578089,
2.952607095
],
[
0,
0,
5.905214189999999
]
] | [
56,
56,
71,
77,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.81677 | 0 | 0 | 225 | 225 | [
"Ba",
"Ir",
"Lu",
"O"
] |
mp-1187629 | mp-1187629 | YbPaIr2 | # generated using pymatgen
data_YbPaIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83508303
_cell_length_b 4.83508303
_cell_length_c 4.83508303
_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_YbPaIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83784000
_cell_length_b 6.83784000
_cell_length_c 6.83784000
_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
],
[
2.7915364889246908,
1.9739143812483344,
4.835083029999999
],
[
4.187304733387036,
2.9608715718725014,
7.252624545
],
[
1.395768244462345,
0.9869571906241663,
2.417541514999999
]
] | [
[
4.187304733387037,
0,
2.4175415150000004
],
[
1.3957682444623445,
3.947828762496669,
2.417541515
],
[
0,
0,
4.835083029999999
]
] | [
70,
91,
77,
77
] | [
1,
1,
1
] | -0.687467 | 0 | 0 | 225 | 225 | [
"Ir",
"Pa",
"Yb"
] |
mp-1209887 | mp-1209887 | NbFeSi | # generated using pymatgen
data_NbFeSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68283800
_cell_length_b 6.23130900
_cell_length_c 7.13281600
_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_NbFeSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68283800
_cell_length_b 6.23130900
_cell_length_c 7.13281600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9207094999999997,
3.2670628460820006,
1.298536285616
],
[
2.7621284999999998,
2.9642461539180003,
5.834279714384
],
[
2.7621284999999993,
6.079900653918,
4.864944285616001
],
[
0.9207095,
0.15140834608200002,
2.267871714384
],
[
0.9207094999999... | [
[
3.682838,
0,
2.25508788423912e-16
],
[
-3.8155763106740475e-16,
6.231309,
3.8155763106740475e-16
],
[
0,
0,
7.132816
]
] | [
41,
41,
41,
41,
26,
26,
26,
26,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.581008 | 0 | 0 | 62 | 62 | [
"Fe",
"Nb",
"Si"
] |
mp-1103670 | mp-1103670 | TbGaNi | # generated using pymatgen
data_TbGaNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32016200
_cell_length_b 6.86019400
_cell_length_c 7.34609800
_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_TbGaNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32016200
_cell_length_b 6.86019400
_cell_length_c 7.34609800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0800405,
0.13319752670399998,
5.879515649182
],
[
1.0800404999999997,
3.563294526704,
5.139631350818
],
[
3.2401214999999994,
6.726996473296,
1.4665823508180007
],
[
3.2401215,
3.296899473296,
2.206466649182
],
[
1.0800405,
1.25198540499999... | [
[
4.320162,
0,
2.645336282549014e-16
],
[
-4.2006573118149386e-16,
6.860194,
4.2006573118149386e-16
],
[
0,
0,
7.346098
]
] | [
65,
65,
65,
65,
31,
31,
31,
31,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.631738 | 0 | 0 | 62 | 62 | [
"Ga",
"Ni",
"Tb"
] |
mp-1106121 | mp-1106121 | Fe9Se8 | # generated using pymatgen
data_Fe9Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19898900
_cell_length_b 7.19898900
_cell_length_c 6.06291100
_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_Fe9Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19898900
_cell_length_b 7.19898900
_cell_length_c 6.06291100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4075290402939997,
1.4041354299110714e-34,
1.747568977728
],
[
1.4075290402939997,
5.5250297520523965e-33,
5.451420022272
],
[
1.4075290402939993,
5.451420022271999,
4.199895007493095e-16
],
[
1.4075290402939997,
1.7475689777279997,
1.9319403443833999e-... | [
[
6.062911,
0,
3.712462274832639e-16
],
[
-4.4081094179735024e-16,
7.198989,
4.4081094179735024e-16
],
[
0,
0,
7.198989
]
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.420308 | 0 | 0.057728 | 99 | 99 | [
"Fe",
"Se"
] |
mp-1228298 | mp-1228298 | Ba3SrTl2Cu2HgO10 | # generated using pymatgen
data_Ba3SrTl2Cu2HgO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 21.66580014
_cell_length_b 21.66580014
_cell_length_c 21.66580014
_cell_angle_alpha 169.67066164
_cell_angle_beta 169.67066164
_cell_angle_gamma 14.62781042
_symmetry_Int_Tables_number 1
_chemical_formul... | # generated using pymatgen
data_Ba3SrTl2Cu2HgO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90064400
_cell_length_b 3.90064400
_cell_length_c 42.97903600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_st... | [
[
2.536988922555068,
2.5578002708692096,
6.4027643047229965
],
[
1.658061104367098,
1.6716624594468688,
18.34434299159078
],
[
2.1909292276576964,
2.208901789888081,
2.574052731885133
],
[
1.3272518634346302,
1.3381395344784255,
14.684358347798412
],
[... | [
[
3.8848077638541714,
0,
-0.3511299724943298
],
[
-0.03173702992214273,
3.884678123467702,
-0.3511299726151137
],
[
0,
0,
21.66580014
]
] | [
56,
56,
56,
38,
81,
81,
29,
29,
80,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.869328 | 0 | 0.020037 | 107 | 107 | [
"Ba",
"Cu",
"Hg",
"O",
"Sr",
"Tl"
] |
mp-773602 | mp-773602 | MnCo3O8 | # generated using pymatgen
data_MnCo3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75216663
_cell_length_b 5.75216663
_cell_length_c 5.75216686
_cell_angle_alpha 59.64939365
_cell_angle_beta 59.64939365
_cell_angle_gamma 59.64938621
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnCo3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72165638
_cell_length_b 5.72165638
_cell_length_c 14.12709230
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
3.315035039563198,
2.3379077274187496,
2.845654475275035
],
[
2.481914920818497,
8.223817896068442e-17,
1.4228272376375175
],
[
0.833120118744701,
2.3379077274187496,
1.4228272376375175
],
[
2.626315420128743,
3.5692977548965694,... | [
[
4.963829841636994,
0,
2.845654475275035
],
[
1.666240237489402,
4.675815454837499,
2.845654475275035
],
[
0,
0,
5.75216686
]
] | [
25,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.240555 | 0 | 0.021501 | 166 | 166 | [
"Mn",
"Co",
"O"
] |
mp-1226310 | mp-1226310 | CrFeB2 | # generated using pymatgen
data_CrFeB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93763500
_cell_length_b 4.11291400
_cell_length_c 5.49128000
_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_CrFeB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93763500
_cell_length_b 4.11291400
_cell_length_c 5.49128000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-3.1747624325434594e-17,
0.518478051754,
3.7323406467999996
],
[
-2.2009572393798225e-16,
3.594435948246,
0.9867006468000002
],
[
1.4688175,
1.498075456618,
1.76345867664
],
[
1.4688174999999999,
2.614838543382,
4.50909867664
],
[
-1.582538268684... | [
[
2.937635,
0,
1.7987826499066175e-16
],
[
-2.5184334826341684e-16,
4.112914,
2.5184334826341684e-16
],
[
0,
0,
5.49128
]
] | [
24,
24,
26,
26,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.414063 | 0 | 0.040125 | 26 | 26 | [
"B",
"Cr",
"Fe"
] |
mp-1025025 | mp-1025025 | ThCoSi | # generated using pymatgen
data_ThCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46212398
_cell_length_b 7.46212398
_cell_length_c 7.46212398
_cell_angle_alpha 148.02969890
_cell_angle_beta 148.02969890
_cell_angle_gamma 45.84152622
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ThCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10996200
_cell_length_b 4.10996200
_cell_length_c 13.74589400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.093410081002034,
2.272865710666566,
-0.15438785151271237
],
[
1.0245916878210568,
3.25729483393432,
3.576674138342925
],
[
0.6173739804966203,
0.6702977900330145,
2.1551468501114823
],
[
3.4995981028496357,
1.6547269133007698,
4.754373742944881
],
... | [
[
3.951042515533992,
0,
-1.1318350970222402
],
[
-0.3242310571899163,
3.9377164930710205,
-1.1318350975996867
],
[
0,
0,
7.46212398
]
] | [
90,
90,
27,
27,
14,
14
] | [
1,
1,
1
] | -0.685268 | 0 | 0 | 109 | 109 | [
"Co",
"Si",
"Th"
] |
mp-22023 | mp-22023 | Pb3SO6 | # generated using pymatgen
data_Pb3SO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88815000
_cell_length_b 7.36357200
_cell_length_c 8.33041138
_cell_angle_alpha 75.96219349
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pb3SO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36357200
_cell_length_b 5.88815000
_cell_length_c 8.33041138
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.03780651
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.4161125000000006,
1.7078503809349923,
6.592942267779218
],
[
1.4720374999999992,
5.435815045944746,
-0.04865430680353644
],
[
4.4161125000000006,
4.339333839572974,
2.363981021319546
],
[
1.4720374999999992,
2.8043315873067636,
4.180306939656136
],
... | [
[
5.88815,
0,
3.6054520251997444e-16
],
[
-4.374233499603941e-16,
7.143665426879738,
-1.7861234190243178
],
[
0,
0,
8.33041138
]
] | [
82,
82,
82,
82,
82,
82,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.80657 | 2.9588 | 0.006725 | 11 | 11 | [
"O",
"Pb",
"S"
] |
mp-1078690 | mp-1078690 | YbCdGe | # generated using pymatgen
data_YbCdGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29567038
_cell_length_b 7.29567038
_cell_length_c 4.44690000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000347
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbCdGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29567038
_cell_length_b 7.29567038
_cell_length_c 4.44690000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2234500000000015,
3.6544359179169708,
-2.1098894133967168
],
[
2.223450000000001,
2.6637997478771167,
1.5379457166074584
],
[
2.2234500000000024,
6.318235665794086,
0.5719444620909407
],
[
6.183541636501662e-16,
1.6151053103042794,
-0.9324814204634363
... | [
[
4.4469,
0,
2.722940925564183e-16
],
[
2.4189799302503116e-15,
6.318235665794087,
-3.64783480734916
],
[
0,
0,
7.295670380000001
]
] | [
70,
70,
70,
48,
48,
48,
32,
32,
32
] | [
1,
1,
1
] | -0.5501 | 0 | 0 | 189 | 189 | [
"Cd",
"Ge",
"Yb"
] |
mp-1095603 | mp-1095603 | YAsSe | # generated using pymatgen
data_YAsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91270300
_cell_length_b 3.94029400
_cell_length_c 17.65846500
_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_YAsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91270300
_cell_length_b 3.94029400
_cell_length_c 17.65846500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.93452725,
0.9479086469920001,
15.20192529999
],
[
2.93452725,
1.022238353008,
6.37269279999
],
[
0.9781757499999998,
2.9923853530080002,
2.45653970001
],
[
0.9781757499999998,
2.9180556469920003,
11.28577220001
],
[
0.97817575,
0.8496928787... | [
[
3.912703,
0,
2.3958396024821234e-16
],
[
-2.4127342173997605e-16,
3.940294,
2.4127342173997605e-16
],
[
0,
0,
17.658465
]
] | [
39,
39,
39,
39,
33,
33,
33,
33,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.594741 | 0.5105 | 0 | 62 | 62 | [
"As",
"Se",
"Y"
] |
mp-29646 | mp-29646 | HfAs2 | # generated using pymatgen
data_HfAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70935300
_cell_length_b 6.82987400
_cell_length_c 9.02956200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_HfAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70935300
_cell_length_b 6.82987400
_cell_length_c 9.02956200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
0.9273382499999997,
5.272512470772001,
1.4617777330560005
],
[
2.78201475,
1.557361529228,
7.567784266944
],
[
0.9273382499999999,
1.857575470772,
3.0530032669440006
],
[
2.7820147499999996,
4.9722985292279995,
5.976558733056001
],
[
0.9273382499... | [
[
3.709353,
0,
2.271323639178816e-16
],
[
-4.182091666339865e-16,
6.829874,
4.182091666339865e-16
],
[
0,
0,
9.029562
]
] | [
72,
72,
72,
72,
33,
33,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.752781 | 0 | 0 | 62 | 62 | [
"Hf",
"As"
] |
mp-1186645 | mp-1186645 | PmSmRu2 | # generated using pymatgen
data_PmSmRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91907883
_cell_length_b 4.91907883
_cell_length_c 4.91907883
_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_PmSmRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95662800
_cell_length_b 6.95662800
_cell_length_c 6.95662800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8400314866654894,
2.00820552300448,
4.91907883
],
[
0,
0,
0
],
[
4.260047229998234,
3.0123082845067195,
7.378618245
],
[
1.4200157433327447,
1.0041027615022398,
2.459539414999999
]
] | [
[
4.260047229998234,
0,
2.4595394150000005
],
[
1.4200157433327447,
4.016411046008959,
2.4595394150000005
],
[
0,
0,
4.91907883
]
] | [
61,
62,
44,
44
] | [
1,
1,
1
] | -0.141774 | 0 | 0.023387 | 225 | 225 | [
"Pm",
"Ru",
"Sm"
] |
mp-12384 | mp-12384 | NaEr(PS3)2 | # generated using pymatgen
data_NaEr(PS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99970100
_cell_length_b 7.18350636
_cell_length_c 9.17673104
_cell_angle_alpha 86.55022687
_cell_angle_beta 87.95477629
_cell_angle_gamma 87.71729776
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_NaEr(PS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99970100
_cell_length_b 7.18350636
_cell_length_c 9.17673104
_cell_angle_alpha 86.55022687
_cell_angle_beta 87.95477629
_cell_angle_gamma 87.71729776
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.4074208525740763,
2.845777461133859,
2.849749339654942
],
[
3.8586871560437976,
4.319594069857309,
7.0090460965364585
],
[
6.876011080678636,
0.8451985643095943,
7.1569662122542494
],
[
0.3900969279392384,
6.320172966681574,
2.7018292239371515
],
[... | [
[
6.995241976604898,
0,
0.24980748216539655
],
[
0.2708660320129759,
7.165371530991168,
0.4322569140260041
],
[
0,
0,
9.17673104
]
] | [
11,
11,
68,
68,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.205766 | 2.6058 | 0 | 2 | 2 | [
"Er",
"Na",
"P",
"S"
] |
mp-3275 | mp-3275 | PrFeSi2 | # generated using pymatgen
data_PrFeSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.77685323
_cell_length_b 8.77685323
_cell_length_c 4.03325500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 152.79666618
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrFeSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12811200
_cell_length_b 17.06139800
_cell_length_c 4.03325500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.02494125,
3.58136263337402,
6.024841413972777
],
[
1.00831375,
0.4309729944565359,
1.7812021056729468
],
[
1.0083137500000003,
3.00793166245136,
3.6548635592036587
],
[
3.0249412499999995,
1.0044039653791956,
4.151179960442065
],
[
3.02494125,
... | [
[
4.033255,
0,
2.4696564129475286e-16
],
[
6.452327801218844e-16,
4.012335627830556,
-0.9708097103542757
],
[
0,
0,
8.77685323
]
] | [
59,
59,
26,
26,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.603325 | 0 | 0 | 63 | 63 | [
"Fe",
"Pr",
"Si"
] |
mp-11714 | mp-11714 | SiC | # generated using pymatgen
data_SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09400618
_cell_length_b 3.09400618
_cell_length_c 10.12781600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000379
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09400618
_cell_length_b 3.09400618
_cell_length_c 10.12781600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
-1.1450122341965282e-16,
1.7863253350077408,
0.6294538922159988
],
[
1.5470030013786435,
0.8931626675038704,
5.693361892216
],
[
0,
0,
3.160921757048
],
[
0,
0,
8.224829757048
],
[
-1.1450122341965282e-16,
1.7863253350077408,
2.5337770068... | [
[
3.094006002757287,
0,
8.764605679088877e-16
],
[
-1.547003001378643,
2.679488002511611,
1.894532382439565e-16
],
[
0,
0,
10.127816
]
] | [
14,
14,
14,
14,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.204501 | 2.3298 | 0.00022 | 186 | 186 | [
"Si",
"C"
] |
mp-29216 | mp-29216 | Cs2PtCl4 | # generated using pymatgen
data_Cs2PtCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52691595
_cell_length_b 7.52691595
_cell_length_c 9.64487100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.06313768
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cs2PtCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.63880000
_cell_length_b 10.65053000
_cell_length_c 9.64487100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.724335091019443,
0.0428205988406523,
7.233653250000001
],
[
7.4882856698272295,
3.802625736806628,
2.411217750000001
],
[
3.810875220598398,
7.48409078112987,
2.411217750000001
],
[
0.04692464179061129,
3.724285643163894,
7.233653250000001
],
[
... | [
[
7.52691595,
0,
4.60890676280933e-16
],
[
0.008294361617841925,
7.526911379970523,
4.60890676280933e-16
],
[
0,
0,
9.644871
]
] | [
55,
55,
55,
55,
78,
78,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.713968 | 2.2321 | 0.000374 | 63 | 63 | [
"Cl",
"Cs",
"Pt"
] |
mp-867253 | mp-867253 | LiZn2Ir | # generated using pymatgen
data_LiZn2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28088102
_cell_length_b 4.28088102
_cell_length_c 4.28088102
_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_LiZn2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05408000
_cell_length_b 6.05408000
_cell_length_c 6.05408000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.70735171389864,
2.6214935371412977,
6.42132153
],
[
1.23578390463288,
0.8738311790471,
2.1404405100000012
],
[
2.4715678092657605,
1.747662358094198,
4.280881020000001
]
] | [
[
3.7073517138986403,
0,
2.14044051
],
[
1.2357839046328791,
3.4953247161883967,
2.1404405100000004
],
[
0,
0,
4.28088102
]
] | [
3,
30,
30,
77
] | [
1,
1,
1
] | -0.352382 | 0 | 0 | 225 | 225 | [
"Li",
"Zn",
"Ir"
] |
mp-1183730 | mp-1183730 | CeHoZn2 | # generated using pymatgen
data_CeHoZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08220271
_cell_length_b 5.08220271
_cell_length_c 5.08220271
_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_CeHoZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18732000
_cell_length_b 7.18732000
_cell_length_c 7.18732000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9342111026947455,
2.0748005681483117,
5.082202710000001
],
[
0,
0,
0
],
[
4.401316654042118,
3.1122008522224673,
7.623304065
],
[
1.4671055513473725,
1.0374002840741563,
2.5411013550000003
]
] | [
[
4.401316654042118,
0,
2.5411013550000003
],
[
1.4671055513473719,
4.149601136296623,
2.5411013550000003
],
[
0,
0,
5.08220271
]
] | [
58,
67,
30,
30
] | [
1,
1,
1
] | -0.268741 | 0 | 0.023849 | 225 | 225 | [
"Ce",
"Ho",
"Zn"
] |
mp-22510 | mp-22510 | FeGe | # generated using pymatgen
data_FeGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25356262
_cell_length_b 6.25356262
_cell_length_c 4.89168878
_cell_angle_alpha 76.69767499
_cell_angle_beta 76.69767499
_cell_angle_gamma 36.55349928
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe... | # generated using pymatgen
data_FeGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.87617599
_cell_length_b 3.92232400
_cell_length_c 4.89168878
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.02311049
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
-0.1858625748782706,
2.372953499724662,
-0.5627624467735637
],
[
0.6298130517574149,
1.7087400856167314,
1.9069741945039844
],
[
2.7229155961006613,
3.0371669138325923,
1.99099465153843
],
[
2.9805933629923755,
0.742098493875893,... | [
[
3.724453797614617,
0,
-1.2300688804104576
],
[
-0.3717251497565412,
4.745906999449324,
-1.1255248935471274
],
[
0,
0,
6.25356262
]
] | [
26,
26,
26,
26,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.102331 | 0 | 0.019821 | 12 | 12 | [
"Fe",
"Ge"
] |
mp-1080531 | mp-1080531 | Tb(GeIr)2 | # generated using pymatgen
data_Tb(GeIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21705400
_cell_length_b 4.21705400
_cell_length_c 10.20012400
_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_Tb(GeIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21705400
_cell_length_b 4.21705400
_cell_length_c 10.20012400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.2911004207328855e-16,
2.108527,
2.6138123753720004
],
[
2.108527,
0,
7.586311624628001
],
[
0,
0,
5.100062
],
[
2.108527,
2.108527,
5.100062
],
[
-1.2911004207328855e-16,
2.108527,
8.853493429396
],
[
2.108527,
0,
1.346... | [
[
4.217054,
0,
2.582200841465771e-16
],
[
-2.582200841465771e-16,
4.217054,
2.582200841465771e-16
],
[
0,
0,
10.200124
]
] | [
65,
65,
32,
32,
32,
32,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.770697 | 0 | 0.009669 | 129 | 129 | [
"Ge",
"Ir",
"Tb"
] |
mp-1079559 | mp-1079559 | CdPSe3 | # generated using pymatgen
data_CdPSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.08480824
_cell_length_b 8.08480824
_cell_length_c 8.08480719
_cell_angle_alpha 48.39391872
_cell_angle_beta 48.39391872
_cell_angle_gamma 48.39392230
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CdPSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62751555
_cell_length_b 6.62751555
_cell_length_c 21.36598199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4258629551578326,
0.9345128990645778,
4.911667849302923
],
[
7.031664167629462,
4.608564127968763,
8.606038168100634
],
[
3.776091337200703,
2.474856401798765,
7.766237370453766
],
[
4.681435785586591,
3.0682206252345754,
5.751468646949789
],
[
... | [
[
6.045234409287227,
0,
2.7164494137017785
],
[
2.4122927135000674,
5.54307702703334,
2.7164494137017785
],
[
0,
0,
8.08480719
]
] | [
48,
48,
15,
15,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.589266 | 1.2818 | 0 | 148 | 148 | [
"Cd",
"P",
"Se"
] |
mp-1079698 | mp-1079698 | CeSb2Au | # generated using pymatgen
data_CeSb2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47390500
_cell_length_b 4.47390500
_cell_length_c 10.05328400
_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_CeSb2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47390500
_cell_length_b 4.47390500
_cell_length_c 10.05328400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.369738359484835e-16,
2.2369525,
7.586690664032
],
[
2.2369525,
0,
2.466593335968
],
[
2.2369525,
2.2369525,
2.73947671896967e-16
],
[
0,
0,
0
],
[
-1.369738359484835e-16,
2.2369525,
3.18417664132
],
[
2.2369525,
0,
6.86... | [
[
4.473905,
0,
2.73947671896967e-16
],
[
-2.73947671896967e-16,
4.473905,
2.73947671896967e-16
],
[
0,
0,
10.053284
]
] | [
58,
58,
51,
51,
51,
51,
79,
79
] | [
1,
1,
1
] | -0.801687 | 0 | 0 | 129 | 129 | [
"Au",
"Ce",
"Sb"
] |
mp-754883 | mp-754883 | KHoO2 | # generated using pymatgen
data_KHoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56601892
_cell_length_b 6.56601892
_cell_length_c 6.56601948
_cell_angle_alpha 30.56354799
_cell_angle_beta 30.56354799
_cell_angle_gamma 30.56355337
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KHoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46116178
_cell_length_b 3.46116178
_cell_length_c 18.76364946
_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
],
[
2.441771602768979,
1.4799621099794023,
4.195255484661387
],
[
1.1137457469981922,
0.6750432775280247,
2.4897559276616006
],
[
3.7698023420829707,
2.284883902354999,
5.900737168094222
]
] | [
[
3.338779269043289,
0,
0.9122457446613873
],
[
1.5447639364946686,
2.959924219958804,
0.9122457446613872
],
[
0,
0,
6.56601948
]
] | [
19,
67,
8,
8
] | [
1,
1,
1
] | -3.127652 | 3.9742 | 0 | 166 | 166 | [
"K",
"Ho",
"O"
] |
mp-1188878 | mp-1188878 | Co8RhS8 | # generated using pymatgen
data_Co8RhS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00162003
_cell_length_b 7.00162003
_cell_length_c 7.00162003
_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_Co8RhS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.90178601
_cell_length_b 9.90178601
_cell_length_c 9.90178601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
7.063756341671938,
4.994830009845707,
8.77007521393734
],
[
7.063756341671939,
4.994830009845708,
12.23478487606266
],
[
6.063580813625964,
2.165906416813127,
10.502430045
],
[
4.063229757534012,
4.994830009845707,
10.502430045
],
[
1.02101807649... | [
[
6.063580813625965,
0,
3.5008100149999994
],
[
2.0211936045419865,
5.716798815450082,
3.5008100150000008
],
[
0,
0,
7.00162003
]
] | [
27,
27,
27,
27,
27,
27,
27,
27,
45,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.744698 | 0 | 0 | 225 | 225 | [
"Co",
"Rh",
"S"
] |
mp-1079550 | mp-1079550 | PrSb2Au | # generated using pymatgen
data_PrSb2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46608300
_cell_length_b 4.46608300
_cell_length_c 10.42285700
_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_PrSb2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46608300
_cell_length_b 4.46608300
_cell_length_c 10.42285700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.3673435626691023e-16,
2.2330415,
7.866620052179
],
[
2.2330415,
0,
2.556236947821
],
[
2.2330415,
2.2330415,
2.7346871253382046e-16
],
[
0,
0,
0
],
[
-1.3673435626691023e-16,
2.2330415,
3.375275473738
],
[
2.2330415,
0,
... | [
[
4.466083,
0,
2.7346871253382046e-16
],
[
-2.7346871253382046e-16,
4.466083,
2.7346871253382046e-16
],
[
0,
0,
10.422857
]
] | [
59,
59,
51,
51,
51,
51,
79,
79
] | [
1,
1,
1
] | -0.808159 | 0 | 0 | 129 | 129 | [
"Au",
"Pr",
"Sb"
] |
mp-865654 | mp-865654 | Y2TlAg | # generated using pymatgen
data_Y2TlAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28216827
_cell_length_b 5.28216827
_cell_length_c 5.28216827
_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_Y2TlAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47011401
_cell_length_b 7.47011401
_cell_length_c 7.47011401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.5744919088841,
3.234654249254942,
7.9232524049999995
],
[
1.5248306362947017,
1.0782180830849801,
2.6410841350000003
],
[
0,
0,
0
],
[
3.0496612725894,
2.156436166169961,
5.28216827
]
] | [
[
4.5744919088841005,
0,
2.641084135
],
[
1.524830636294699,
4.312872332339922,
2.6410841350000003
],
[
0,
0,
5.28216827
]
] | [
39,
39,
81,
47
] | [
1,
1,
1
] | -0.376566 | 0 | 0 | 225 | 225 | [
"Ag",
"Tl",
"Y"
] |
mp-11481 | mp-11481 | MoIr | # generated using pymatgen
data_MoIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.77534600
_cell_length_b 4.46305900
_cell_length_c 4.86171400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo... | # generated using pymatgen
data_MoIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.77534600
_cell_length_b 4.46305900
_cell_length_c 4.86171400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo... | [
[
-6.832088648444735e-17,
1.11576475,
4.031036684246
],
[
-2.0496265945334204e-16,
3.34729425,
0.8306773157540003
],
[
1.387673,
1.11576475,
1.583659580074
],
[
1.3876729999999997,
3.34729425,
3.2780544199260007
]
] | [
[
2.775346,
0,
1.699409297713205e-16
],
[
-2.732835459377894e-16,
4.463059,
2.732835459377894e-16
],
[
0,
0,
4.861714
]
] | [
42,
42,
77,
77
] | [
1,
1,
1
] | -0.329211 | 0 | 0 | 51 | 51 | [
"Mo",
"Ir"
] |
mp-752508 | mp-752508 | Cs2WO4 | # generated using pymatgen
data_Cs2WO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62815396
_cell_length_b 7.62815396
_cell_length_c 8.44223969
_cell_angle_alpha 66.74721070
_cell_angle_beta 66.74721070
_cell_angle_gamma 52.11154707
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cs2WO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.70576199
_cell_length_b 6.70127000
_cell_length_c 8.44223969
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.06888317
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.35063499818365,
0.15864502355843388,
1.948499611932381
],
[
3.6784641358569497e-16,
1.9235247428019744,
5.32729917042588
],
[
3.35063499818365,
4.232187796327098,
0.10343241199419088
],
[
6.631940000830021e-16,
5.997067515570638,
3.482231970487688
],... | [
[
6.701269996367299,
0,
4.103344425636704e-16
],
[
-3.3506349981836485,
6.155712539129072,
-3.0115081075799313
],
[
0,
0,
8.44223969
]
] | [
55,
55,
55,
55,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.255759 | 4.5335 | 0 | 12 | 12 | [
"Cs",
"O",
"W"
] |
mp-974925 | mp-974925 | NdY3 | # generated using pymatgen
data_NdY3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25112733
_cell_length_b 6.25112733
_cell_length_c 6.25112733
_cell_angle_alpha 131.82409100
_cell_angle_beta 131.82409100
_cell_angle_gamma 70.50699830
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdY3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10265200
_cell_length_b 5.10265200
_cell_length_c 10.20942000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
0,
0,
0
],
[
3.260969387941227,
1.1410796657267621,
1.0429747135110263
],
[
0.46628201616732623,
3.4232389971802863,
1.0429747129809366
],
[
1.8636257020542768,
2.2821593314535242,
-2.082588951754018
]
] | [
[
4.658313073828178,
0,
-2.082588951223929
],
[
-0.9310616697196243,
4.5643186629070485,
-2.0825889522841075
],
[
0,
0,
6.251127329999999
]
] | [
60,
39,
39,
39
] | [
1,
1,
1
] | 0.022886 | 0 | 0.022886 | 139 | 139 | [
"Nd",
"Y"
] |
mp-976404 | mp-976404 | NaF3 | # generated using pymatgen
data_NaF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06334335
_cell_length_b 5.06334335
_cell_length_c 5.06334335
_cell_angle_alpha 142.39504794
_cell_angle_beta 142.39504794
_cell_angle_gamma 54.23417410
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26389800
_cell_length_b 3.26389800
_cell_length_c 9.01353001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na... | [
[
0,
0,
0
],
[
2.2277535665659753,
0.7672257122803466,
1.4797027642119678
],
[
0.503803982877385,
2.3016679301693195,
1.4797048679321543
],
[
1.3657715876775514,
1.5344422178889727,
4.011359445602188
]
] | [
[
3.0897211713661417,
0,
-1.0519758814312996
],
[
-0.35817253291376205,
3.0688905735590915,
-1.0519758818944518
],
[
0,
0,
5.06334335
]
] | [
11,
9,
9,
9
] | [
1,
1,
1
] | -1.468575 | 0 | 0.000678 | 139 | 139 | [
"F",
"Na"
] |
mp-2629 | mp-2629 | Ce7O12 | # generated using pymatgen
data_Ce7O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78871589
_cell_length_b 6.78871589
_cell_length_c 6.78871542
_cell_angle_alpha 99.59758495
_cell_angle_beta 99.59758495
_cell_angle_gamma 99.59758798
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ce7O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.37020371
_cell_length_b 10.37020371
_cell_length_c 9.59982203
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.8219992199931365,
0.9066439606306211,
3.5834968519508985
],
[
0.12055207732298741,
3.9409299748904654,
1.1990303302073075
],
[
3.6206626262812898,
1.9665627778825414,
-0.08104611116254083
],
[
3.5323727781872485,
5.651691438851603,
0.941491570611156
... | [
[
6.693694678980072,
0,
-1.131863498718973
],
[
-1.3393226807996865,
6.558335399482224,
-1.131863498718973
],
[
0,
0,
6.78871542
]
] | [
58,
58,
58,
58,
58,
58,
58,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.919015 | 0 | 0 | 148 | 148 | [
"Ce",
"O"
] |
mp-625993 | mp-625993 | Te(HO)6 | # generated using pymatgen
data_Te(HO)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56750000
_cell_length_b 5.58280735
_cell_length_c 5.69873289
_cell_angle_alpha 92.19482024
_cell_angle_beta 118.29675629
_cell_angle_gamma 117.14917498
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Te(HO)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56750000
_cell_length_b 5.58280735
_cell_length_c 5.69873289
_cell_angle_alpha 92.19482024
_cell_angle_beta 118.29675629
_cell_angle_gamma 117.14917498
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.044822730633848264,
0.019327940240818218,
-0.030038353011895082
],
[
3.6341881875327475,
1.758231810278263,
1.803702659560274
],
[
2.3734593141552893,
0.8600698502688648,
-0.3538773305284718
],
[
2.361444980092028,
3.5963264441232905,
0.613914420902907... | [
[
4.902207088140447,
0,
-2.6392085773931475
],
[
-3.0083183448163506,
4.698089509192567,
-0.21380740649048166
],
[
0,
0,
5.69873289
]
] | [
52,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.248498 | 2.0005 | 0.060363 | 1 | 1 | [
"H",
"O",
"Te"
] |
mp-1209661 | mp-1209661 | Pr3ZrSb5 | # generated using pymatgen
data_Pr3ZrSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.55790788
_cell_length_b 9.55790788
_cell_length_c 6.39292500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999919
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Pr3ZrSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.55790788
_cell_length_b 9.55790788
_cell_length_c 6.39292500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.598231250000001,
3.1651253630925256,
1.8273859207391765
],
[
4.794693750000002,
5.112265735579813,
2.951567902241968
],
[
1.59823125,
2.2186948479190378e-16,
5.903135949029839
],
[
4.79469375,
3.6273055824261865e-16,
3.6547719309701594
],
[
1.5... | [
[
6.392925,
0,
3.9145375692195467e-16
],
[
3.169056046915347e-15,
8.27739109867234,
-4.778954057018859
],
[
0,
0,
9.55790788
]
] | [
59,
59,
59,
59,
59,
59,
40,
40,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -1.075418 | 0 | 0.004935 | 193 | 193 | [
"Pr",
"Sb",
"Zr"
] |
mp-1215741 | mp-1215741 | Zn2Cr3FeO8 | # generated using pymatgen
data_Zn2Cr3FeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01304239
_cell_length_b 6.01304380
_cell_length_c 6.01303530
_cell_angle_alpha 60.12894127
_cell_angle_beta 119.87099645
_cell_angle_gamma 119.87079421
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Zn2Cr3FeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02477110
_cell_length_b 6.02477110
_cell_length_c 14.71449964
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
5.214860187349282,
3.6910853788099542,
9.009004038296618
],
[
6.943634907542435,
4.914718249064855,
11.99557680115171
],
[
5.212507347172868,
1.8440919959644537,
5.998394863671747
],
[
2.605439620121463,
1.8440821607546871,
7.507505837895819
],
[
... | [
[
5.214201518856419,
0,
2.99479519524689
],
[
1.7335169136073911,
4.917604883131252,
2.994788825205821
],
[
0,
0,
6.0130353
]
] | [
30,
30,
24,
24,
24,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.145086 | 0 | 0 | 166 | 166 | [
"Cr",
"Fe",
"O",
"Zn"
] |
mp-22866 | mp-22866 | HoBi | # generated using pymatgen
data_HoBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46086091
_cell_length_b 4.46086091
_cell_length_c 4.46086091
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho... | # generated using pymatgen
data_HoBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30861000
_cell_length_b 6.30861000
_cell_length_c 6.30861000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho... | [
[
0,
0,
0
],
[
2.575479247205979,
1.8211388405045719,
4.46086091
]
] | [
[
3.8632188708089683,
0,
2.2304304550000005
],
[
1.2877396236029897,
3.6422776810091446,
2.2304304550000005
],
[
0,
0,
4.46086091
]
] | [
67,
83
] | [
1,
1,
1
] | -0.82715 | 0 | 0 | 225 | 225 | [
"Ho",
"Bi"
] |
mp-1187650 | mp-1187650 | Tm2ZnIn | # generated using pymatgen
data_Tm2ZnIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13106237
_cell_length_b 5.13106237
_cell_length_c 5.13106237
_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_Tm2ZnIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25641799
_cell_length_b 7.25641799
_cell_length_c 7.25641799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.44363036082239,
3.142121161223937,
7.696593555
],
[
1.4812101202741301,
1.0473737204079787,
2.5655311850000007
],
[
0,
0,
0
],
[
2.9624202405482607,
2.0947474408159583,
5.13106237
]
] | [
[
4.4436303608223895,
0,
2.5655311849999998
],
[
1.481210120274131,
4.189494881631915,
2.5655311849999998
],
[
0,
0,
5.13106237
]
] | [
69,
69,
30,
49
] | [
1,
1,
1
] | -0.382746 | 0 | 0.005003 | 225 | 225 | [
"In",
"Tm",
"Zn"
] |
mvc-15503 | mvc-15503 | Mg2Ni3O8 | # generated using pymatgen
data_Mg2Ni3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77033137
_cell_length_b 5.77033137
_cell_length_c 4.78613400
_cell_angle_alpha 73.04296177
_cell_angle_beta 73.04296177
_cell_angle_gamma 58.81740814
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg2Ni3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.05352400
_cell_length_b 5.66688200
_cell_length_c 4.78613400
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.56017753
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.362135771544417,
3.500529981486181,
-0.3727486523469365
],
[
1.3674563668032815,
1.362654590779777,
1.9645385802948812
],
[
2.2890253359543733,
0,
-0.697948907763289
],
[
4.361835438425784,
1.2392999141042507,
3.6653241311950544
],
[
3.94580737... | [
[
4.578050671908747,
0,
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],
[
-0.8484585335610484,
4.863184572265958,
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],
[
0,
0,
5.77033137
]
] | [
12,
12,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.441579 | 1.1972 | 0.065733 | 12 | 12 | [
"Mg",
"Ni",
"O"
] |
mp-21386 | mp-21386 | Eu(PIr)2 | # generated using pymatgen
data_Eu(PIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72474748
_cell_length_b 6.72474748
_cell_length_c 7.11882500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999487
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Eu(PIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72474748
_cell_length_b 6.72474748
_cell_length_c 7.11882500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.7015391610058459,
5.823802001189656,
3.559412500000002
],
[
1.3304174198561747,
2.30435032822672,
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],
[
4.6927914205743715,
3.5194516729629357,
1.1864732062750023
],
[
-0.35028876102082146,
1.9779087546540366,
3.2496083548250008
],
... | [
[
6.724748001436395,
0,
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],
[
-3.3623740007181993,
5.823802001189656,
4.1177202382281153e-16
],
[
0,
0,
7.118825
]
] | [
63,
63,
63,
15,
15,
15,
15,
15,
15,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.949582 | 0.2109 | 0 | 154 | 154 | [
"Eu",
"Ir",
"P"
] |
mvc-6007 | mvc-6007 | MgMn2O4 | # generated using pymatgen
data_MgMn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02880125
_cell_length_b 6.02880125
_cell_length_c 6.02880125
_cell_angle_alpha 118.64196875
_cell_angle_beta 118.64196875
_cell_angle_gamma 92.36872695
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_MgMn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15212600
_cell_length_b 6.15212600
_cell_length_c 8.34796200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.07391211525227226,
3.7143920382693545,
-0.124586107981696
],
[
0,
0,
0
],
[
0.036956057626135845,
1.8571960191346768,
2.952107571009152
],
[
2.6824908129256877,
1.857196019134677,
-1.507200312342655
],
[
2.6824908129256877,
1.85719601913467... | [
[
5.291069510599103,
0,
-2.8898145167036136
],
[
-3.4288301867297055,
4.952522717692473,
-0.24917221617318475
],
[
0,
0,
6.028801249999999
]
] | [
12,
12,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.321214 | 0.9118 | 0.020099 | 88 | 88 | [
"Mg",
"Mn",
"O"
] |
mp-978274 | mp-978274 | MgCd | # generated using pymatgen
data_MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.19328629
_cell_length_b 8.19328629
_cell_length_c 4.97684000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 157.04686291
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26039000
_cell_length_b 16.05894199
_cell_length_c 4.97684000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
3.178711829085109,
4.97684,
7.4633526076866294
],
[
2.1251545900584303,
4.97684,
2.274091631414981
],
[
2.50030328834316,
2.48842,
4.121874009244346
],
[
1.054713902247692,
4.97684,
5.1949580823169095
],
[
1.425414878975379,
2.48842,
7.02... | [
[
3.1952022679902057,
0,
-0.6487105765133759
],
[
8.003369127816671e-16,
4.97684,
3.0474355879342566e-16
],
[
0,
0,
8.19328629
]
] | [
12,
12,
12,
48,
48,
48
] | [
1,
1,
1
] | -0.098931 | 0 | 0 | 38 | 38 | [
"Mg",
"Cd"
] |
mp-1220445 | mp-1220445 | NdUCo10 | # generated using pymatgen
data_NdUCo10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92807500
_cell_length_b 4.80344131
_cell_length_c 8.31230313
_cell_angle_alpha 89.99999075
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdUCo10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92807500
_cell_length_b 4.80344131
_cell_length_c 8.31230313
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-5.206029337287481e-20,
0.0008502091118699892,
1.3726027219926825e-10
],
[
-1.4699532666080025e-16,
2.4006158634986696,
4.156151952562521
],
[
-3.500098819984239e-20,
0.0005716095158899928,
2.9083086192166827
],
[
-1.4703768079778158e-16,
2.4013075590473094,... | [
[
3.928075,
0,
2.4052522377803696e-16
],
[
-2.9412595125917973e-16,
4.803441309999939,
7.754817638376737e-7
],
[
0,
0,
8.31230313
]
] | [
60,
92,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.047543 | 0 | 0.052668 | 47 | 47 | [
"Co",
"Nd",
"U"
] |
mp-1077301 | mp-1077301 | EuC2 | # generated using pymatgen
data_EuC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02683103
_cell_length_b 4.02683103
_cell_length_c 7.41705378
_cell_angle_alpha 76.34300803
_cell_angle_beta 76.34300803
_cell_angle_gamma 64.66385565
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu... | # generated using pymatgen
data_EuC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80505400
_cell_length_b 4.30728600
_cell_length_c 7.41705378
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.22622579
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | [
[
1.9779769919204107,
2.9353205830839606,
2.8050337026626493
],
[
3.4773173503599795,
0.6608811927482338,
6.513560592662649
],
[
1.887076307251304,
0.5119193227897127,
3.813950842003409
],
[
4.241019450062266,
2.0636696004559774,
1.7961165633218892
],
... | [
[
3.9129789242104236,
0,
0.9507702576626493
],
[
1.542315418069967,
3.5962017758321942,
0.9507702576626493
],
[
0,
0,
7.41705378
]
] | [
63,
63,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.008645 | 0 | 0.039236 | 15 | 15 | [
"C",
"Eu"
] |
mp-1224599 | mp-1224599 | GdYH4 | # generated using pymatgen
data_GdYH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66038900
_cell_length_b 3.66038900
_cell_length_c 5.18308000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | # generated using pymatgen
data_GdYH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66038900
_cell_length_b 3.66038900
_cell_length_c 5.18308000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | [
[
0,
0,
0
],
[
1.8301944999999997,
1.8301945,
2.5915400000000006
],
[
1.8301945,
0,
3.8806290098800003
],
[
-1.1206709181210453e-16,
1.8301945,
1.30245099012
],
[
1.8301945,
0,
1.30245099012
],
[
-1.1206709181210453e-16,
1.83019... | [
[
3.660389,
0,
2.2413418362420907e-16
],
[
-2.2413418362420907e-16,
3.660389,
2.2413418362420907e-16
],
[
0,
0,
5.18308
]
] | [
64,
39,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.791071 | 0 | 0.006942 | 123 | 123 | [
"Gd",
"H",
"Y"
] |
mp-30907 | mp-30907 | Dy3Co11B4 | # generated using pymatgen
data_Dy3Co11B4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02483856
_cell_length_b 5.02483856
_cell_length_c 9.75566400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000732
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Dy3Co11B4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02483856
_cell_length_b 5.02483856
_cell_length_c 9.75566400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
3.332886026304
],
[
0,
0,
6.422777973695999
],
[
0,
0,
0
],
[
-1.3322676295501878e-15,
4.351638003366565,
4.877832000000001
],
[
3.768628503032251,
2.1758190016832826,
4.8778320000000015
],
[
1.25620950101075,
2.17581900... | [
[
5.024838004043002,
0,
1.4234207583142733e-15
],
[
-2.5124190020215025,
4.351638003366565,
3.076826229368097e-16
],
[
0,
0,
9.755664
]
] | [
66,
66,
66,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.37037 | 0 | 0.00465 | 191 | 191 | [
"B",
"Co",
"Dy"
] |
mp-1228058 | mp-1228058 | Ba3MgTaNbO9 | # generated using pymatgen
data_Ba3MgTaNbO9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85185244
_cell_length_b 5.85185244
_cell_length_c 7.19077300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000498
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ba3MgTaNbO9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85185244
_cell_length_b 5.85185244
_cell_length_c 7.19077300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.9259259997577076,
1.68928433313163,
7.187558724469001
],
[
-8.99143574446136e-16,
3.37856866626326,
2.410562832790002
],
[
0,
0,
4.783863079894
],
[
2.9259259997577076,
1.68928433313163,
3.6059066008990013
],
[
-8.99143574446136e-16,
3.3785... | [
[
5.851851999515415,
0,
1.6576947563266846e-15
],
[
-2.925925999757709,
5.0678529993948915,
3.583226179864314e-16
],
[
0,
0,
7.190773
]
] | [
56,
56,
56,
12,
73,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.342324 | 2.8443 | 0 | 156 | 156 | [
"Ba",
"Mg",
"Nb",
"O",
"Ta"
] |
mp-12798 | mp-12798 | Ni3Pt | # generated using pymatgen
data_Ni3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64850200
_cell_length_b 3.64850200
_cell_length_c 3.64850200
_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_Ni3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64850200
_cell_length_b 3.64850200
_cell_length_c 3.64850200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
1.824251,
0,
1.8242510000000003
],
[
-1.1170315739956792e-16,
1.824251,
1.8242510000000003
],
[
1.8242509999999998,
1.824251,
2.2340631479913584e-16
],
[
0,
0,
0
]
] | [
[
3.648502,
0,
2.2340631479913584e-16
],
[
-2.2340631479913584e-16,
3.648502,
2.2340631479913584e-16
],
[
0,
0,
3.648502
]
] | [
28,
28,
28,
78
] | [
1,
1,
1
] | -0.069349 | 0 | 0 | 221 | 221 | [
"Ni",
"Pt"
] |
mp-1111217 | mp-1111217 | K2RbCrF6 | # generated using pymatgen
data_K2RbCrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44735100
_cell_length_b 6.44735146
_cell_length_c 6.44735123
_cell_angle_alpha 59.99999699
_cell_angle_beta 59.99999607
_cell_angle_gamma 59.99999725
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2RbCrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.11793133
_cell_length_b 9.11793133
_cell_length_c 9.11793133
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.583569814173311,
3.9481799967749733,
9.671027027753501
],
[
1.8611899380577699,
1.31605999892499,
3.2236756759178338
],
[
3.7223798761155416,
2.6321199978499816,
6.4473513518356675
],
[
0,
0,
0
],
[
2.650300846249159,
4.148268494771533,
... | [
[
5.5835700296634885,
0,
3.223675941003965
],
[
1.8611897225675926,
5.264239995699964,
3.223675800659477
],
[
0,
0,
6.447350962007893
]
] | [
19,
19,
37,
24,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.045181 | 4.5029 | 0.053049 | 225 | 225 | [
"Cr",
"F",
"K",
"Rb"
] |
mp-1114283 | mp-1114283 | CsK2AlF6 | # generated using pymatgen
data_CsK2AlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52166140
_cell_length_b 6.52166140
_cell_length_c 6.52166140
_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_CsK2AlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.22302200
_cell_length_b 9.22302200
_cell_length_c 9.22302200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.765282964853595,
2.6624571175341645,
6.521661400000001
],
[
1.8826414824267972,
1.3312285587670833,
3.2608307000000014
],
[
5.64792444728039,
3.9936856763012454,
9.7824921
],
[
0,
0,
0
],
[
2.6326971448745287,
4.264175344700011,
4.55996... | [
[
5.6479244472803884,
0,
3.2608306999999996
],
[
1.8826414824267974,
5.324914235068326,
3.260830699999999
],
[
0,
0,
6.5216614
]
] | [
55,
19,
19,
13,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.326547 | 5.6179 | 0.066505 | 225 | 225 | [
"Al",
"Cs",
"F",
"K"
] |
mp-23153 | mp-23153 | I | # generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11727078
_cell_length_b 5.11727078
_cell_length_c 9.83247900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 126.54036009
_symmetry_Int_Tables_number 1
_chemical_formula_structural I
_c... | # generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60333200
_cell_length_b 9.14085201
_cell_length_c 9.83247900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I
_ch... | [
[
-0.7313175453502547,
4.570426003443354,
8.628560773803
],
[
3.032983546943582,
1.412210523414793e-17,
1.2039182261969994
],
[
-1.5703484562430738,
4.570426003443354,
3.7123212738030005
],
[
1.5703484562430727,
4.570426003443354,
6.120157726197002
]
] | [
[
4.603332003186655,
0,
1.3040178261420894e-15
],
[
-2.301666001593328,
4.570426003443354,
3.13342464054864e-16
],
[
0,
0,
9.832479
]
] | [
53,
53,
53,
53
] | [
1,
1,
1
] | 0 | 1.0496 | 0 | 64 | 64 | [
"I"
] |
mp-1187597 | mp-1187597 | TmMg3 | # generated using pymatgen
data_TmMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96905600
_cell_length_b 4.96905600
_cell_length_c 4.04189600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TmMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96905600
_cell_length_b 4.96905600
_cell_length_c 4.04189600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
4.041896,
2.484528,
2.4845280000000005
],
[
0,
0,
0
],
[
2.0209479999999997,
2.484528,
2.7588083810176105e-16
],
[
2.0209479999999997,
6.466639985535357e-33,
2.484528
]
] | [
[
4.041896,
0,
2.4749474994432455e-16
],
[
-3.0426692625919755e-16,
4.969056,
3.0426692625919755e-16
],
[
0,
0,
4.969056
]
] | [
69,
12,
12,
12
] | [
1,
1,
1
] | -0.02346 | 0 | 0.021326 | 123 | 123 | [
"Mg",
"Tm"
] |
mp-1103905 | mp-1103905 | NaCu2(SO5)2 | # generated using pymatgen
data_NaCu2(SO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40406286
_cell_length_b 5.40406286
_cell_length_c 8.23697497
_cell_angle_alpha 64.28648505
_cell_angle_beta 64.28648505
_cell_angle_gamma 68.20821083
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_NaCu2(SO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.94934600
_cell_length_b 6.06009800
_cell_length_c 8.23697497
_cell_angle_alpha 90.00000000
_cell_angle_beta 121.60005887
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
-1.1698102210480148,
2.3718000372299755,
3.2676845392655807
],
[
0.28380567539614754,
4.743600074459951,
-1.7553006594576714
],
[
4.07704201393634,
2.3718000372299755,
5.795518916050321
],
[
1.9952938971253669,
4.352499735520877,
3.3654843929527374
],
... | [
[
5.246852234984354,
0,
-1.2940003937677413
],
[
-2.3396204420960296,
4.743600074459951,
-1.108300462573801
],
[
0,
0,
7.6436695411049635
]
] | [
11,
29,
29,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.524782 | 0.0109 | 0.040372 | 12 | 12 | [
"Cu",
"Na",
"O",
"S"
] |
mp-1226085 | mp-1226085 | CoCu2Sn3S8 | # generated using pymatgen
data_CoCu2Sn3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31423295
_cell_length_b 7.31423295
_cell_length_c 7.31423309
_cell_angle_alpha 60.15786839
_cell_angle_beta 60.15786839
_cell_angle_gamma 60.15787672
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CoCu2Sn3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33167957
_cell_length_b 7.33167957
_cell_length_c 17.89473300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
5.239672168843454,
3.709440277779886,
9.046574372210879
],
[
3.2127343670879,
2.2744641036796103,
5.546957796871833
],
[
1.0540212556836708,
2.991952190729749,
1.8198247697706778
],
[
0,
0,
3.657116545
],
[
3.17218201... | [
[
6.344364024564013,
0,
3.6396495395413564
],
[
2.1080425113673416,
5.983904381459498,
3.639649539541355
],
[
0,
0,
7.31423309
]
] | [
27,
29,
29,
50,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.645404 | 0 | 0.019379 | 166 | 166 | [
"Co",
"Cu",
"S",
"Sn"
] |
mp-22475 | mp-22475 | EuSbAu | # generated using pymatgen
data_EuSbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74789416
_cell_length_b 4.74789416
_cell_length_c 8.35450800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000219
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_EuSbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74789416
_cell_length_b 4.74789416
_cell_length_c 8.35450800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
4.177254
],
[
0,
0,
0
],
[
1.0175485641369737e-15,
2.7411980016060817,
2.0886270000000002
],
[
2.373947001417988,
1.3705990008030406,
6.265881
],
[
2.373947001417988,
1.3705990008030406,
2.0886270000000007
],
[
1.01754856413... | [
[
4.747894002835975,
0,
1.3449689077488391e-15
],
[
-2.3739470014179873,
4.111797002409124,
2.907246692867206e-16
],
[
0,
0,
8.354508
]
] | [
63,
63,
51,
51,
79,
79
] | [
1,
1,
1
] | -0.926062 | 0 | 0 | 194 | 194 | [
"Au",
"Eu",
"Sb"
] |
mp-1112632 | mp-1112632 | Cs2AsAuBr6 | # generated using pymatgen
data_Cs2AsAuBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82539094
_cell_length_b 7.82539094
_cell_length_c 7.82539094
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs2AsAuBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.06677400
_cell_length_b 11.06677400
_cell_length_c 11.06677400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.258995782861529,
1.5973512367331995,
3.91269547
],
[
6.776987348584589,
4.7920537101996015,
11.73808641
],
[
0,
0,
0
],
[
4.51799156572306,
3.1947024734664002,
7.82539094
],
[
3.363174849557982,
4.827859935522212,
5.825189714172239
],... | [
[
6.776987348584589,
0,
3.912695469999999
],
[
2.2589957828615295,
6.389404946932803,
3.9126954700000005
],
[
0,
0,
7.82539094
]
] | [
55,
55,
33,
79,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.238756 | 0.242 | 0.027679 | 225 | 225 | [
"As",
"Au",
"Br",
"Cs"
] |
mp-864754 | mp-864754 | NaIn3 | # generated using pymatgen
data_NaIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66630433
_cell_length_b 6.66630433
_cell_length_c 5.55408300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000332
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66630433
_cell_length_b 6.66630433
_cell_length_c 5.55408300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.165562250000002,
1.9243962353329735,
3.3331522765090105
],
[
1.3885207500000016,
3.848792470665947,
2.2301801992796182e-7
],
[
1.3885207500000005,
0.9396153278448535,
1.6274615962896712
],
[
1.3885207500000016,
3.8939522771205057,
3.3331490574826366
... | [
[
5.554083,
0,
3.4008949840743647e-16
],
[
2.2103049572786045e-15,
5.77318870599892,
-3.3331518304729695
],
[
0,
0,
6.666304329999999
]
] | [
11,
11,
49,
49,
49,
49,
49,
49
] | [
1,
1,
1
] | -0.071495 | 0 | 0.003317 | 194 | 194 | [
"In",
"Na"
] |
mp-1224964 | mp-1224964 | Gd4Cu5P7 | # generated using pymatgen
data_Gd4Cu5P7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.52173240
_cell_length_b 10.52173240
_cell_length_c 10.52173240
_cell_angle_alpha 150.96121539
_cell_angle_beta 150.96121539
_cell_angle_gamma 41.53224779
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Gd4Cu5P7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27575800
_cell_length_b 5.27575800
_cell_length_c 19.67638600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.984035256161634,
3.1913604903328463,
6.390974988764621
],
[
0.6603284074709311,
0.7062068003036324,
7.681083767658045
],
[
1.61363017817099,
4.389563412706484,
0.8403662453155656
],
[
4.271448421481328,
1.9043995311470356,
0.8403478468441756
],
[
... | [
[
5.10726527805855,
0,
-1.3226729882158632
],
[
-0.34254414641610825,
5.095765117245,
-1.322672987492933
],
[
0,
0,
10.5217324
]
] | [
64,
64,
64,
64,
29,
29,
29,
29,
29,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.804881 | 0 | 0.025503 | 121 | 121 | [
"Cu",
"Gd",
"P"
] |
mp-1206754 | mp-1206754 | Pr(GePd)2 | # generated using pymatgen
data_Pr(GePd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99501951
_cell_length_b 5.99501951
_cell_length_c 5.99501951
_cell_angle_alpha 137.29108591
_cell_angle_beta 137.29108591
_cell_angle_gamma 61.99048693
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Pr(GePd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36601200
_cell_length_b 4.36601200
_cell_length_c 10.27798200
_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
],
[
1.3006930748121612,
1.5173562972977581,
3.3267590298088887
],
[
2.1439846216937806,
2.5011193109538286,
-0.511389022445341
],
[
2.894302355114173,
1.0046189020628968,
1.4076850035796968
],
[
0.5503753413917688,
3.0138567061886903... | [
[
4.066265861975374,
0,
-1.5898247515223796
],
[
-0.6215881654694329,
4.0184756082515865,
-1.5898247511140722
],
[
0,
0,
5.99501951
]
] | [
59,
32,
32,
46,
46
] | [
1,
1,
1
] | -0.836606 | 0 | 0 | 139 | 139 | [
"Ge",
"Pd",
"Pr"
] |
mp-763290 | mp-763290 | V3(O2F)2 | # generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08308000
_cell_length_b 4.67009800
_cell_length_c 13.95103000
_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_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08308000
_cell_length_b 4.67009800
_cell_length_c 13.95103000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.5415399999999997,
3.2521535050440002,
0.1084274051600003
],
[
1.5415399999999997,
3.4971234956340003,
4.643000441210001
],
[
1.5415399999999997,
3.765140419854,
9.20858661695
],
[
-5.541267019449667e-17,
0.904957580146,
2.2330716169500002
],
[
... | [
[
3.08308,
0,
1.8878420267576108e-16
],
[
-2.859610283702228e-16,
4.670098,
2.859610283702228e-16
],
[
0,
0,
13.95103
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.712665 | 0.6454 | 0.016116 | 31 | 31 | [
"F",
"O",
"V"
] |
mp-1219522 | mp-1219522 | RuRh4 | # generated using pymatgen
data_RuRh4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.15878201
_cell_length_b 11.15878201
_cell_length_c 11.15878124
_cell_angle_alpha 14.01407843
_cell_angle_beta 14.01407843
_cell_angle_gamma 14.01407690
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RuRh4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.72254810
_cell_length_b 2.72254810
_cell_length_c 33.14255402
_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
],
[
2.4240494861499413,
1.4136205723325468,
2.595297418356494
],
[
0.8058118375790613,
0.46992117839973563,
4.602630162496282
],
[
3.2270987799559907,
1.8819307321735397,
7.2204038631428125
],
[
1.6088611313851109,
0.9382313382407282... | [
[
2.702214049020476,
0,
0.33212639281954787
],
[
1.3306965685145766,
2.3518519105732754,
0.33212639281954787
],
[
0,
0,
11.15878124
]
] | [
44,
45,
45,
45,
45
] | [
1,
1,
1
] | 0.013547 | 0 | 0.013547 | 166 | 166 | [
"Rh",
"Ru"
] |
mp-568536 | mp-568536 | BaI2 | # generated using pymatgen
data_BaI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.27887434
_cell_length_b 9.27887434
_cell_length_c 5.25572300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000245
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_BaI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.27887434
_cell_length_b 9.27887434
_cell_length_c 5.25572300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
2.6278615,
0,
1.6091010872887812e-16
],
[
1.0255128437090463e-15,
2.6785802328595323,
4.639437284537609
],
[
2.051025687418093e-15,
5.3571604657190655,
2.2907521817811205e-7
],
[
2.627861500000001,
3.2790241707584893,
1.8931456746172821
],
[
5.25... | [
[
5.255723,
0,
3.2182021745775623e-16
],
[
3.07653853112714e-15,
8.035740698578598,
-4.639436826387173
],
[
0,
0,
9.27887434
]
] | [
56,
56,
56,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -2.045 | 3.0488 | 0.005706 | 189 | 189 | [
"Ba",
"I"
] |
mp-568326 | mp-568326 | Pr2WC2 | # generated using pymatgen
data_Pr2WC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85396800
_cell_length_b 5.85396800
_cell_length_c 10.53451200
_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_Pr2WC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85396800
_cell_length_b 5.85396800
_cell_length_c 10.53451200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.775906564224,
4.078061435776,
1.6516429294080004
],
[
4.078061435776,
1.7759065642240002,
8.882869070592
],
[
4.702890564224,
4.702890564224,
3.6156130705920004
],
[
1.151077435776,
1.151077435776,
6.918898929408
],
[
4.078061435776,
1.7759... | [
[
5.853968,
0,
3.5845215867555164e-16
],
[
-3.5845215867555164e-16,
5.853968,
3.5845215867555164e-16
],
[
0,
0,
10.534512
]
] | [
59,
59,
59,
59,
59,
59,
59,
59,
74,
74,
74,
74,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.162638 | 0 | 0 | 136 | 136 | [
"C",
"Pr",
"W"
] |
mp-1103189 | mp-1103189 | LaTeCl | # generated using pymatgen
data_LaTeCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53333700
_cell_length_b 8.00574400
_cell_length_c 9.45472500
_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_LaTeCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53333700
_cell_length_b 8.00574400
_cell_length_c 9.45472500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1333342499999999,
1.90852934088,
5.9713773966
],
[
1.1333342499999997,
5.91140134088,
8.2107101034
],
[
3.40000275,
6.09721465912,
3.4833476034000004
],
[
3.4000027500000005,
2.0943426591199996,
1.2440148966000002
],
[
1.1333342499999999,
3... | [
[
4.533337,
0,
2.775868323253133e-16
],
[
-4.902104382196564e-16,
8.005744,
4.902104382196564e-16
],
[
0,
0,
9.454725
]
] | [
57,
57,
57,
57,
52,
52,
52,
52,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.313633 | 0.8821 | 0 | 62 | 62 | [
"Cl",
"La",
"Te"
] |
mp-1224887 | mp-1224887 | Fe3Ni3B2 | # generated using pymatgen
data_Fe3Ni3B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29250900
_cell_length_b 4.40939600
_cell_length_c 6.62096734
_cell_angle_alpha 89.98159361
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Fe3Ni3B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40939600
_cell_length_b 5.29250900
_cell_length_c 6.62096734
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.01840639
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.4557242812719612,
1.7071040704590008,
2.0288372792368357
],
[
3.9536714911967734,
4.353358570459,
4.593546588502802
],
[
1.7503272894645547,
3.5929679249019997,
5.3716962525479
],
[
2.6590684830041806,
0.9467134249019998,
1.250687615191737
],
[
... | [
[
4.409395772468735,
0,
0.0014165277396359587
],
[
-3.2407271031542797e-16,
5.292509,
3.2407271031542797e-16
],
[
0,
0,
6.62096734
]
] | [
26,
26,
26,
26,
26,
26,
28,
28,
28,
28,
28,
28,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.210314 | 0 | 0.046011 | 4 | 4 | [
"B",
"Fe",
"Ni"
] |
mp-1226716 | mp-1226716 | CdAg | # generated using pymatgen
data_CdAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95361151
_cell_length_b 2.95361151
_cell_length_c 4.79023200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.63698769
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CdAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40355600
_cell_length_b 4.82815600
_cell_length_c 4.79023200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd... | [
[
0.9805109275423474,
1.3909157710802975,
2.395116
],
[
0,
0,
0
]
] | [
[
2.9536115099999996,
0,
1.80856544082314e-16
],
[
-0.9925896549153049,
2.7818315421605955,
1.8085654408231404e-16
],
[
0,
0,
4.790232
]
] | [
48,
47
] | [
1,
1,
1
] | -0.019705 | 0 | 0.043864 | 65 | 65 | [
"Ag",
"Cd"
] |
mp-1113567 | mp-1113567 | Cs2CeAgI6 | # generated using pymatgen
data_Cs2CeAgI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.74617973
_cell_length_b 8.74617973
_cell_length_c 8.74617973
_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_Cs2CeAgI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.36896599
_cell_length_b 12.36896599
_cell_length_c 12.36896599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.524804610748174,
1.7853064614310945,
4.373089865
],
[
7.574413832244523,
5.355919384293286,
13.119269595
],
[
5.0496092214963495,
3.57061292286219,
8.746179729999998
],
[
0,
0,
0
],
[
3.7716743181569377,
5.377885794994733,
6.53273154865... | [
[
7.574413832244522,
0,
4.373089865000001
],
[
2.5248046107481743,
7.141225845724382,
4.373089865000001
],
[
0,
0,
8.74617973
]
] | [
55,
55,
58,
47,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.457084 | 0.3824 | 0.012184 | 225 | 225 | [
"Ag",
"Ce",
"Cs",
"I"
] |
mp-759250 | mp-759250 | Mn6O11F | # generated using pymatgen
data_Mn6O11F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.16957326
_cell_length_b 10.16957326
_cell_length_c 2.96680100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 143.79683136
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Mn6O11F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31942800
_cell_length_b 19.33250400
_cell_length_c 2.96680100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9668010000000007,
5.961755637047355,
8.068733230369588
],
[
1.4834005000000008,
4.984976380652453,
5.0805531478346175
],
[
1.4834005000000003,
3.002201466628427,
9.184386920179872
],
[
2.9668010000000002,
4.00255686916731,
2.07511829887137
],
[
... | [
[
2.966801,
0,
1.8166416741785832e-16
],
[
9.659448307318728e-16,
6.006661437957524,
-1.9634634227957097
],
[
0,
0,
10.16957326
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9
] | [
1,
1,
1
] | -1.858994 | 0 | 0.043711 | 38 | 38 | [
"F",
"Mn",
"O"
] |
mp-1178763 | mp-1178763 | VS2 | # generated using pymatgen
data_VS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19214651
_cell_length_b 3.19214651
_cell_length_c 11.34819089
_cell_angle_alpha 79.20450064
_cell_angle_beta 79.20450064
_cell_angle_gamma 59.99683905
_symmetry_Int_Tables_number 1
_chemical_formula_structural VS... | # generated using pymatgen
data_VS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52904799
_cell_length_b 3.19199400
_cell_length_c 11.34819089
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.49044299
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
1.5797045044538405,
0,
11.425724039019586
],
[
1.3627009119443254,
1.8009595808070575,
1.734519724561327
],
[
3.365386728637395,
0.9624817416344887,
10.222706220446465
]
] | [
[
3.159409008907681,
0,
0.4549289834989694
],
[
1.568678631674039,
2.7634413224415457,
0.3040374142387225
],
[
0,
0,
11.198259547270101
]
] | [
23,
16,
16
] | [
1,
1,
1
] | -1.182549 | 0 | 0.019069 | 12 | 12 | [
"S",
"V"
] |
mp-861636 | mp-861636 | Er2ZnOs | # generated using pymatgen
data_Er2ZnOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86692688
_cell_length_b 4.86692688
_cell_length_c 4.86692688
_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_Er2ZnOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88287400
_cell_length_b 6.88287400
_cell_length_c 6.88287400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.21488231644134,
2.980371867858934,
7.30039032
],
[
1.4049607721471136,
0.9934572892863118,
2.4334634400000006
],
[
0,
0,
0
],
[
2.8099215442942267,
1.9869145785726228,
4.866926879999999
]
] | [
[
4.214882316441339,
0,
2.4334634399999997
],
[
1.4049607721471142,
3.9738291571452455,
2.4334634399999997
],
[
0,
0,
4.86692688
]
] | [
68,
68,
30,
76
] | [
1,
1,
1
] | -0.326976 | 0 | 0.014513 | 225 | 225 | [
"Er",
"Os",
"Zn"
] |
mp-1018746 | mp-1018746 | LaGe2Ir3 | # generated using pymatgen
data_LaGe2Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69417371
_cell_length_b 5.69417371
_cell_length_c 3.85579700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999660
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LaGe2Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69417371
_cell_length_b 5.69417371
_cell_length_c 3.85579700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
3.8557970000000004,
1.643766418457004,
2.84708675745694
],
[
1.2586545316103487e-15,
3.2875328369140076,
-1.9508612008448393e-7
],
[
1.9278985000000008,
2.4656496276855058,
-1.42354357381459
],
[
1.9278985000000008,
2.46564962768... | [
[
3.855797,
0,
2.3609947271059833e-16
],
[
1.887981797415523e-15,
4.9312992553710115,
-2.8470871476291806
],
[
0,
0,
5.69417371
]
] | [
57,
32,
32,
77,
77,
77
] | [
1,
1,
1
] | -0.675644 | 0 | 0 | 191 | 191 | [
"Ge",
"Ir",
"La"
] |
mp-25053 | mp-25053 | Sr2NiMoO6 | # generated using pymatgen
data_Sr2NiMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64233028
_cell_length_b 5.64233028
_cell_length_c 5.64233028
_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_Sr2NiMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97946001
_cell_length_b 7.97946001
_cell_length_c 7.97946001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.886401359022166,
3.4552075365637345,
8.46349542
],
[
1.6288004530073885,
1.1517358455212443,
2.82116514
],
[
0,
0,
0
],
[
3.257600906014777,
2.303471691042489,
5.6423302799999995
],
[
2.466472980383653,
3.422295533042119,
7.012604042479... | [
[
4.886401359022165,
0,
2.8211651399999997
],
[
1.6288004530073896,
4.606943382084979,
2.8211651399999993
],
[
0,
0,
5.64233028
]
] | [
38,
38,
28,
42,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.470192 | 2.3395 | 0.010768 | 225 | 225 | [
"Sr",
"Ni",
"Mo",
"O"
] |
mp-20224 | mp-20224 | GdInPd | # generated using pymatgen
data_GdInPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75763253
_cell_length_b 7.75763253
_cell_length_c 3.90792300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000454
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdInPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75763253
_cell_length_b 7.75763253
_cell_length_c 3.90792300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9539615,
1.5590964567668956e-17,
4.58411694173001
],
[
1.953961500000001,
3.969961543838797,
5.465574373706611
],
[
1.953961500000001,
2.748344993016289,
1.5867580119082172
],
[
3.9079230000000003,
1.7290099337119509,
6.759388270675332
],
[
3.9... | [
[
3.907923,
0,
2.392912696632161e-16
],
[
2.572149811679969e-15,
6.718306536855085,
-3.8788157326551596
],
[
0,
0,
7.75763253
]
] | [
64,
64,
64,
49,
49,
49,
46,
46,
46
] | [
1,
1,
1
] | -0.810192 | 0 | 0 | 189 | 189 | [
"Gd",
"In",
"Pd"
] |
mp-1276026 | mp-1276026 | LiVO2 | # generated using pymatgen
data_LiVO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07746501
_cell_length_b 5.97959454
_cell_length_c 6.00358383
_cell_angle_alpha 119.85911211
_cell_angle_beta 74.37207683
_cell_angle_gamma 90.00927411
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiVO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07746501
_cell_length_b 2.98979727
_cell_length_c 5.20662172
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.09122440
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8211567497817274,
3.838281272247415,
2.929016783833877
],
[
2.235181436629332,
1.2896917453610073,
7.42490452293915
],
[
-0.41395910486425713,
2.549961332456212,
1.4945742850666202
],
[
4.889373705085324,
0.00019962842247152018,
7.360080858042181
],
... | [
[
4.889758206617555,
0,
1.367814171804989
],
[
-0.8317677270262238,
5.118677499269748,
2.97705457953747
],
[
0,
0,
6.00358383
]
] | [
3,
3,
3,
3,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.483221 | 1.6943 | 0.01056 | 13 | 13 | [
"Li",
"O",
"V"
] |
mp-1209174 | mp-1209174 | RbSrCl3 | # generated using pymatgen
data_RbSrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84950998
_cell_length_b 7.91933592
_cell_length_c 11.22331600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 89.54065090
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbSrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84950998
_cell_length_b 11.22331600
_cell_length_c 7.91933592
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.45934910
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.23490552505054926,
4.0407508872316615,
8.417487000000001
],
[
7.678094312131701,
3.878330527417213,
2.805829000000001
],
[
4.1832748372858894,
7.862428306208477,
8.417487000000001
],
[
3.7297249998963617,
0.056653108440398045,
2.8058290000000006
],
... | [
[
7.84950998,
0,
4.806438635941102e-16
],
[
0.06348985718225059,
7.919081414648875,
4.84919469290033e-16
],
[
0,
0,
11.223316
]
] | [
37,
37,
37,
37,
38,
38,
38,
38,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.639342 | 5.1392 | 0.002121 | 11 | 11 | [
"Cl",
"Rb",
"Sr"
] |
mp-540546 | mp-540546 | Er3Ni2 | # generated using pymatgen
data_Er3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14429754
_cell_length_b 7.14429754
_cell_length_c 7.14429764
_cell_angle_alpha 72.81601512
_cell_angle_beta 72.81601512
_cell_angle_gamma 72.81602075
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Er3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.48072975
_cell_length_b 8.48072975
_cell_length_c 15.60770847
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.1909968594666145,
3.3227555523370187,
5.682867389266392
],
[
5.930780239755833,
4.702111128245371,
8.041962031368215
],
[
2.4512134791773956,
1.9433999764286667,
3.323772747164571
],
[
4.833933724619118,
1.0766857726459733,
8.098581613571527
],
[
... | [
[
6.825383099973516,
0,
2.1107185692663926
],
[
1.5566106189597129,
6.645511104674037,
2.1107185692663926
],
[
0,
0,
7.14429764
]
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.382963 | 0 | 0.012652 | 148 | 148 | [
"Er",
"Ni"
] |
mp-754297 | mp-754297 | TiPHO5 | # generated using pymatgen
data_TiPHO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25680304
_cell_length_b 7.47984715
_cell_length_c 5.20516385
_cell_angle_alpha 109.59663197
_cell_angle_beta 97.66188742
_cell_angle_gamma 106.17687450
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiPHO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20516385
_cell_length_b 5.25680304
_cell_length_c 7.47984715
_cell_angle_alpha 106.17687450
_cell_angle_beta 109.59663197
_cell_angle_gamma 97.66188742
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8996187975855798,
2.4025796899877077,
2.146179769720808
],
[
0,
0,
0
],
[
1.7150760067244295,
4.2036255029931935,
-0.6057436630040691
],
[
2.084161588446731,
0.6015338769822226,
4.898103202445686
],
[
4.566527888461785,
1.4732522555817025,
... | [
[
5.01443031966965,
0,
-1.3961444318280811
],
[
-1.2151927244984901,
4.805159379975416,
-1.751493127795098
],
[
0,
0,
7.439997099064795
]
] | [
22,
22,
15,
15,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.73924 | 0.0001 | 0.023807 | 2 | 2 | [
"H",
"O",
"P",
"Ti"
] |
mp-1175 | mp-1175 | SrS3 | # generated using pymatgen
data_SrS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43903323
_cell_length_b 5.43903323
_cell_length_c 7.00896300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 95.99145501
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr... | # generated using pymatgen
data_SrS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27945000
_cell_length_b 8.08343600
_cell_length_c 7.00896300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr... | [
[
4.85876256174403,
5.3953933617301235,
6.643742831888982e-16
],
[
2.423109474171516,
2.6907321783177744,
3.5044815000000002
],
[
2.274086475661479,
2.5252501884718734,
3.109525425409659e-16
],
[
4.709739563233994,
5.229911371884222,
3.5044815000000002
]... | [
[
5.43903323,
0,
3.3304473177877945e-16
],
[
-0.5677270548549712,
5.409322366824696,
3.3304473177877945e-16
],
[
0,
0,
7.008963
]
] | [
38,
38,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.393262 | 1.2876 | 0 | 41 | 41 | [
"S",
"Sr"
] |
mp-9552 | mp-9552 | LaCo5P3 | # generated using pymatgen
data_LaCo5P3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01450578
_cell_length_b 6.01450578
_cell_length_c 11.43758000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 144.85803008
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LaCo5P3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63140400
_cell_length_b 11.46778200
_cell_length_c 11.43758000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.8157020003948228,
1.859558190875562,
8.578185000000001
],
[
-1.0904022013186864e-15,
3.8743328111766786,
2.8593949999999992
],
[
1.8157020003948219,
5.111408327087444,
9.809577737960002
],
[
1.8157020003948219,
5.111408327087444,
7.346792262040001
],... | [
[
3.6314040007896455,
0,
1.0286930309774115e-15
],
[
-1.815702000394824,
5.733891002052241,
3.6828226259651277e-16
],
[
0,
0,
11.43758
]
] | [
57,
57,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.800198 | 0 | 0 | 63 | 63 | [
"Co",
"La",
"P"
] |
mp-1112675 | mp-1112675 | Cs2LiPrBr6 | # generated using pymatgen
data_Cs2LiPrBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06076416
_cell_length_b 8.06076416
_cell_length_c 8.06076416
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs2LiPrBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.39964200
_cell_length_b 11.39964200
_cell_length_c 11.39964200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.32694217882504,
1.645396594076188,
4.030382079999998
],
[
6.980826536475129,
4.936189782228564,
12.091146239999999
],
[
4.653884357650085,
3.2907931881523753,
8.06076416
],
[
0,
0,
0
],
[
3.5154232427755736,
4.900820337042302,
6.0888916... | [
[
6.980826536475131,
0,
4.030382079999999
],
[
2.3269421788250417,
6.581586376304752,
4.03038208
],
[
0,
0,
8.060764159999998
]
] | [
55,
55,
3,
59,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.144269 | 4.0268 | 0 | 225 | 225 | [
"Br",
"Cs",
"Li",
"Pr"
] |
mp-756341 | mp-756341 | Cd(NiO2)2 | # generated using pymatgen
data_Cd(NiO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83369800
_cell_length_b 6.25301809
_cell_length_c 5.83368100
_cell_angle_alpha 62.19572693
_cell_angle_beta 89.99905713
_cell_angle_gamma 117.80446816
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cd(NiO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83368950
_cell_length_b 5.83368950
_cell_length_c 9.39896600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.000016335664223948205,
0.000014869623237060346,
6.253077203686028
],
[
0.21379161518465603,
3.717381026727937,
0.4053045121376666
],
[
2.6870269610751882,
1.8587574266685383,
1.9685828168803843
],
[
0.10682597923474581,
1.8587623832096176,
3.3291461298... | [
[
5.160141086693136,
0,
-2.7212086139481073
],
[
-1.4349667074889756,
4.956541079244444,
-2.72128739531891
],
[
0,
0,
6.253115011727704
]
] | [
48,
48,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.083994 | 0.1101 | 0.003757 | 141 | 141 | [
"Cd",
"Ni",
"O"
] |
mp-1220181 | mp-1220181 | Nd4Si5 | # generated using pymatgen
data_Nd4Si5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.68203521
_cell_length_b 12.68203521
_cell_length_c 3.94827600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 160.43125696
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Nd4Si5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31038800
_cell_length_b 24.99513200
_cell_length_c 3.94827600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9741380000000008,
2.4223855929567986,
1.364924747603228
],
[
6.992825634921415e-16,
1.8264856098524038,
10.591447661896987
],
[
1.9741380000000004,
1.2703100268534515,
7.366289715739138
],
[
1.1422230471099224e-15,
2.983420533710309,
4.618261198453481
... | [
[
3.948276,
0,
2.4176217827751576e-16
],
[
1.6262574297192793e-15,
4.247690344893322,
-0.732510374192519
],
[
0,
0,
12.682035209999999
]
] | [
60,
60,
60,
60,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.636378 | 0 | 0.033344 | 38 | 38 | [
"Nd",
"Si"
] |
mp-1227748 | mp-1227748 | BaSr3Lu2(BiO6)2 | # generated using pymatgen
data_BaSr3Lu2(BiO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01238430
_cell_length_b 5.97353162
_cell_length_c 8.46232478
_cell_angle_alpha 89.92438017
_cell_angle_beta 89.97272981
_cell_angle_gamma 90.04222933
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_BaSr3Lu2(BiO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97353162
_cell_length_b 6.01238430
_cell_length_c 8.46232478
_cell_angle_alpha 90.02727019
_cell_angle_beta 90.07561983
_cell_angle_gamma 90.04222933
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
5.9367516840887875,
3.1396478344600602,
6.342495747751269
],
[
3.0406579585311477,
0.20460737126890868,
6.3402132013462404
],
[
0.04267952724928025,
2.7919638091378993,
2.1150454950956505
],
[
2.9642650694980643,
5.827946153444319,
2.1201604931960047
]... | [
[
5.973526417318538,
0,
-0.007883954425628304
],
[
0.004435153103488885,
6.012381983159727,
0.0028616218754161015
],
[
0,
0,
8.46232478
]
] | [
56,
38,
38,
38,
71,
71,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.876776 | 1.8294 | 0.008591 | 1 | 1 | [
"Ba",
"Bi",
"Lu",
"O",
"Sr"
] |
mp-11697 | mp-11697 | TaSb2 | # generated using pymatgen
data_TaSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49406945
_cell_length_b 5.49406945
_cell_length_c 8.39023513
_cell_angle_alpha 61.53620723
_cell_angle_beta 61.53620723
_cell_angle_gamma 39.27138298
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TaSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.34916001
_cell_length_b 3.69243600
_cell_length_c 8.39023513
_cell_angle_alpha 90.00000000
_cell_angle_beta 120.39973664
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.169900203254631,
1.987032058970851,
2.902706532914762
],
[
4.037911810967018,
3.1454416371276825,
6.620678217925423
],
[
3.475016574847895,
1.3449288047467494,
1.3191446933165012
],
[
1.7327954393737541,
3.7875448913517853,
8.204240057523686
],
[
... | [
[
3.579611923760336,
0,
0.9057936339983631
],
[
1.6282000904613128,
5.1324736960985335,
1.0915481417242816
],
[
0,
0,
7.526042975117541
]
] | [
73,
73,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.271705 | 0 | 0 | 12 | 12 | [
"Ta",
"Sb"
] |
mp-1188200 | mp-1188200 | Nd3Ni | # generated using pymatgen
data_Nd3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55749100
_cell_length_b 7.08312100
_cell_length_c 10.02911400
_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_Nd3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55749100
_cell_length_b 7.08312100
_cell_length_c 10.02911400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1071841579399995,
4.805947180347,
0.6580502859960005
],
[
1.17156134206,
1.264386680347,
4.356506714004
],
[
4.45030684206,
2.277173819653,
5.6726072859959995
],
[
5.385929657939999,
5.818734319653,
9.371063714004
],
[
4.45030684206,
2.2771... | [
[
6.557491,
0,
4.015305181793788e-16
],
[
-4.3371607303117e-16,
7.083121,
4.3371607303117e-16
],
[
0,
0,
10.029114
]
] | [
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.169172 | 0 | 0 | 62 | 62 | [
"Nd",
"Ni"
] |
mp-1078741 | mp-1078741 | Ba2CuOsO6 | # generated using pymatgen
data_Ba2CuOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97874830
_cell_length_b 5.97874830
_cell_length_c 5.97874830
_cell_angle_alpha 122.59115928
_cell_angle_beta 122.59115928
_cell_angle_gamma 85.56767234
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba2CuOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74308000
_cell_length_b 5.74308000
_cell_length_c 8.77586401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.1265048648047276,
3.604143926065926,
0.23102354857520901
],
[
3.400373490409814,
1.2013813086886422,
0.23102354903401268
],
[
0,
0,
0
],
[
1.7634391776072704,
2.4027626173772845,
-2.758350601195388
],
[
0.9819217297536355,
1.337911086133254... | [
[
5.037307803212356,
0,
-2.7583506007365854
],
[
-1.5104294479978153,
4.805525234754568,
-2.758350601654193
],
[
0,
0,
5.9787482999999995
]
] | [
56,
56,
29,
76,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.111884 | 0 | 0 | 87 | 87 | [
"Ba",
"Cu",
"O",
"Os"
] |
mp-1249 | mp-1249 | MgF2 | # generated using pymatgen
data_MgF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69400000
_cell_length_b 4.69400000
_cell_length_c 3.09463800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | # generated using pymatgen
data_MgF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69400000
_cell_length_b 4.69400000
_cell_length_c 3.09463800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | [
[
1.5473189999999999,
2.347,
2.3470000000000004
],
[
0,
0,
0
],
[
-2.0023463763392674e-16,
3.2700797939999995,
3.270079794
],
[
1.547319,
0.923079794,
3.770920206
],
[
-8.718996612595695e-17,
1.4239202059999996,
1.4239202059999998
],
[
... | [
[
3.094638,
0,
1.8949192606098836e-16
],
[
-2.874246037598838e-16,
4.694,
2.874246037598838e-16
],
[
0,
0,
4.694
]
] | [
12,
12,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.829414 | 6.832 | 0 | 136 | 136 | [
"Mg",
"F"
] |
mp-550820 | mp-550820 | SmZnPO | # generated using pymatgen
data_SmZnPO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.54629261
_cell_length_b 10.54629261
_cell_length_c 10.54629235
_cell_angle_alpha 21.66478092
_cell_angle_beta 21.66478092
_cell_angle_gamma 21.66477776
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SmZnPO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96406826
_cell_length_b 3.96406826
_cell_length_c 30.88490020
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1962280101625544,
1.2989474478273237,
9.614811640155843
],
[
3.572646966295615,
2.113023163981156,
2.4214672603099907
],
[
1.1323782380039504,
0.6697391233624983,
4.6283364849559385
],
[
4.6365025073291966,
2.742234900416594,
7.407912266619388
],
[... | [
[
3.8934334799390764,
0,
0.7449932752329157
],
[
1.875441496519093,
3.4119706118084796,
0.7449932752329157
],
[
0,
0,
10.54629235
]
] | [
62,
62,
30,
30,
15,
15,
8,
8
] | [
1,
1,
1
] | -2.018545 | 1.3677 | 0 | 166 | 166 | [
"Sm",
"Zn",
"P",
"O"
] |
mp-12024 | mp-12024 | RbVSe2 | # generated using pymatgen
data_RbVSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.43345225
_cell_length_b 12.95499339
_cell_length_c 7.56275022
_cell_angle_alpha 85.11027439
_cell_angle_beta 63.41873444
_cell_angle_gamma 31.47099117
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbVSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77970600
_cell_length_b 13.97768800
_cell_length_c 25.25712600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.812994270639089,
0,
9.247326661078406
],
[
1.821078951203194,
0,
4.996937998465518
],
[
1.8210789480164915,
3.4944220009719693,
11.474434693162419
],
[
3.812994267452389,
3.494422000971968,
2.7698299641859268
],
[
2.8170366109211415,
0,
... | [
[
5.634073221842283,
0,
1.2892712679545433
],
[
2.817036604547737,
6.988844001943939,
0.6446356317816906
],
[
0,
0,
12.954993391589383
]
] | [
37,
37,
37,
37,
23,
23,
23,
23,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.162994 | 0.0517 | 0 | 70 | 70 | [
"Rb",
"Se",
"V"
] |
mp-15821 | mp-15821 | LiNdGe | # generated using pymatgen
data_LiNdGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31383173
_cell_length_b 7.31383173
_cell_length_c 4.37710300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999756
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiNdGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31383173
_cell_length_b 7.31383173
_cell_length_c 4.37710300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1885515000000018,
4.857865538257799,
2.8046897003638516
],
[
2.1885515000000004,
1.476098694660428,
6.461605709379887
],
[
2.1885515,
1.0279504085785453e-16,
1.7044519155178504
],
[
1.247372981908602e-31,
1.0101812516352473e-16,
4.25134022502402
],
... | [
[
4.377103,
0,
2.6802025892441386e-16
],
[
2.425001720227357e-15,
6.333964232918228,
-3.656916134738412
],
[
0,
0,
7.31383173
]
] | [
3,
3,
3,
60,
60,
60,
32,
32,
32
] | [
1,
1,
1
] | -0.683499 | 0 | 0 | 189 | 189 | [
"Li",
"Nd",
"Ge"
] |
mp-863722 | mp-863722 | Pm2IrRh | # generated using pymatgen
data_Pm2IrRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98539131
_cell_length_b 4.98539131
_cell_length_c 4.98539131
_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_Pm2IrRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05040800
_cell_length_b 7.05040800
_cell_length_c 7.05040800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.317475522266182,
3.0529162194013466,
7.478086964999999
],
[
1.439158507422061,
1.0176387398004503,
2.4926956550000012
],
[
2.878317014844122,
2.0352774796008983,
4.985391310000001
],
[
0,
0,
0
]
] | [
[
4.317475522266181,
0,
2.4926956550000003
],
[
1.4391585074220603,
4.070554959201796,
2.492695655
],
[
0,
0,
4.985391309999999
]
] | [
61,
61,
77,
45
] | [
1,
1,
1
] | -0.674882 | 0 | 0 | 225 | 225 | [
"Ir",
"Pm",
"Rh"
] |
mp-1216000 | mp-1216000 | YTiFe11C | # generated using pymatgen
data_YTiFe11C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85352400
_cell_length_b 6.49680534
_cell_length_c 6.49680534
_cell_angle_alpha 97.67996456
_cell_angle_beta 111.93358490
_cell_angle_gamma 68.06641510
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_YTiFe11C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85352400
_cell_length_b 8.49362800
_cell_length_c 8.55193000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2194743051512376,
5.982651313949124,
0.9850274872166097
],
[
0.8181885617572876,
2.2054487689695654,
4.464939693620704
],
[
3.9851754162783686,
4.674227508670935,
3.0969421106595343
],
[
2.748355044255786,
1.3403456941230802,
6.168425803418852
],
[... | [
[
4.502213611275769,
0,
1.812944515703446
],
[
2.235707779337003,
6.026409070207904,
0.9447137501806715
],
[
0,
0,
6.496805340311252
]
] | [
39,
22,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
6
] | [
1,
1,
1
] | -0.092763 | 0 | 0.041192 | 44 | 44 | [
"C",
"Fe",
"Ti",
"Y"
] |
mp-980005 | mp-980005 | AcYbRh2 | # generated using pymatgen
data_AcYbRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01723091
_cell_length_b 5.01723091
_cell_length_c 5.01723091
_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_AcYbRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09543600
_cell_length_b 7.09543600
_cell_length_c 7.09543600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8966996164750105,
2.048275941869951,
5.017230909999999
],
[
0,
0,
0
],
[
4.345049424712516,
3.0724139128049277,
7.525846365
],
[
1.448349808237507,
1.024137970934975,
2.508615455
]
] | [
[
4.345049424712516,
0,
2.508615455
],
[
1.4483498082375055,
4.096551883739903,
2.508615455
],
[
0,
0,
5.017230909999999
]
] | [
89,
70,
45,
45
] | [
1,
1,
1
] | -0.565226 | 0 | 0 | 225 | 225 | [
"Ac",
"Rh",
"Yb"
] |
mp-7642 | mp-7642 | K2AgAs | # generated using pymatgen
data_K2AgAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44574101
_cell_length_b 6.44574101
_cell_length_c 6.13366800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 103.59111722
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2AgAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97298600
_cell_length_b 10.13024200
_cell_length_c 6.13366800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.600251,
4.2860470084325595,
-0.8464121535712182
],
[
1.5334169999999998,
1.979196777090529,
5.777459308047883
],
[
4.600251,
0.18447383802094183,
4.36492633331796
],
[
1.5334169999999996,
6.080769947502146,
0.5661208211587029
],
[
3.066834,
... | [
[
6.133668,
0,
3.7557884416162737e-16
],
[
-3.8363553739093487e-16,
6.265243785523089,
-1.514693855523336
],
[
0,
0,
6.44574101
]
] | [
19,
19,
19,
19,
47,
47,
33,
33
] | [
1,
1,
1
] | -0.399911 | 1.5424 | 0 | 63 | 63 | [
"Ag",
"As",
"K"
] |
mp-8883 | mp-8883 | GaAs | # generated using pymatgen
data_GaAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05346641
_cell_length_b 4.05346641
_cell_length_c 6.67955800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000665
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | # generated using pymatgen
data_GaAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05346641
_cell_length_b 4.05346641
_cell_length_c 6.67955800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | [
[
2.0267330012834868,
1.1701350006875617,
0.00007347513800073632
],
[
3.9572791389680505e-18,
2.340270001375123,
3.3398524751380005
],
[
2.0267330012834868,
1.1701350006875617,
4.181329832862001
],
[
3.9572791389680505e-18,
2.340270001375123,
0.84155083286... | [
[
4.053466002566973,
0,
1.1482534653918424e-15
],
[
-2.0267330012834863,
3.5104050020626856,
2.4820323322289067e-16
],
[
0,
0,
6.679558
]
] | [
31,
31,
33,
33
] | [
1,
1,
1
] | -0.337718 | 0.1925 | 0.0148 | 186 | 186 | [
"Ga",
"As"
] |
mp-24413 | mp-24413 | Na2LiAlH6 | # generated using pymatgen
data_Na2LiAlH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23502000
_cell_length_b 5.18307500
_cell_length_c 9.00418782
_cell_angle_alpha 54.83543816
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Na2LiAlH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18307500
_cell_length_b 5.23502000
_cell_length_c 9.00418782
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.16456184
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.6204433358544788,
0.13606863984,
5.521345589267151
],
[
5.1541686496229415,
2.7535786398399997,
5.517229141803093
],
[
2.562631321130468,
5.098951360159999,
1.8377042314463448
],
[
0.0289060073620046,
2.48144136016,
1.8418206789104035
],
[
-6.4... | [
[
5.183074656984947,
0,
-0.0018856684145456052
],
[
-3.205525243236188e-16,
5.23502,
3.205525243236188e-16
],
[
0,
0,
7.360935489128041
]
] | [
11,
11,
11,
11,
3,
3,
13,
13,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.3221 | 2.8483 | 0 | 14 | 14 | [
"Al",
"H",
"Li",
"Na"
] |
mvc-34 | mvc-34 | MnS2 | # generated using pymatgen
data_MnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77572487
_cell_length_b 6.77572487
_cell_length_c 6.77572487
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn... | # generated using pymatgen
data_MnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.58232201
_cell_length_b 9.58232201
_cell_length_c 9.58232201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn... | [
[
3.911966577649341,
4.840811665954217,
6.775724870000001
],
[
2.9339749332370073,
2.0746335711232353,
5.0817936525
],
[
2.933974933237006,
2.0746335711232353,
8.4696560875
],
[
5.867949866474013,
2.0746335711232367,
6.775724870000002
],
[
3.821756... | [
[
5.867949866474013,
0,
3.387862435000001
],
[
1.9559832888246695,
5.532356189661961,
3.3878624350000006
],
[
0,
0,
6.7757248699999995
]
] | [
25,
25,
25,
25,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.877959 | 0 | 0.011561 | 227 | 227 | [
"Mn",
"S"
] |
mp-643431 | mp-643431 | AgH4WS4N | # generated using pymatgen
data_AgH4WS4N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48008980
_cell_length_b 6.48008980
_cell_length_c 6.48008980
_cell_angle_alpha 102.04312806
_cell_angle_beta 102.04312806
_cell_angle_gamma 125.64096596
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_AgH4WS4N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15231400
_cell_length_b 8.15231400
_cell_length_c 5.91995000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.2662675058263,
2.8822782569110705,
5.944159280371137
],
[
2.929340235212733,
0.6889106198538568,
2.0664042792964117
],
[
6.019406954044451,
5.075645893968285,
9.008673514383052
],
[
4.4269113582928314,
5.264394767900364,
3.0475457375793624
],
[
... | [
[
5.266267506352345,
0,
2.7041143806412498
],
[
2.6331337521240834,
5.764556513822141,
1.3520571897803997
],
[
0,
0,
6.4800898
]
] | [
47,
1,
1,
1,
1,
74,
16,
16,
16,
16,
7
] | [
1,
1,
1
] | -0.598949 | 1.8005 | 0.020234 | 82 | 82 | [
"Ag",
"H",
"W",
"S",
"N"
] |
mp-1222004 | mp-1222004 | MgSc5Al4 | # generated using pymatgen
data_MgSc5Al4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35442700
_cell_length_b 3.35442700
_cell_length_c 17.66164900
_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_MgSc5Al4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35442700
_cell_length_b 3.35442700
_cell_length_c 17.66164900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.6772135,
1.6772135,
2.0539941442617292e-16
],
[
0,
0,
15.742251633276
],
[
0,
0,
1.919397366724
],
[
0,
0,
5.371066415741001
],
[
0,
0,
8.8308245
],
[
0,
0,
12.290582584259
],
[
1.6772135,
1.6772135,
3.59... | [
[
3.354427,
0,
2.0539941442617292e-16
],
[
-2.0539941442617292e-16,
3.354427,
2.0539941442617292e-16
],
[
0,
0,
17.661649
]
] | [
12,
21,
21,
21,
21,
21,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.36887 | 0 | 0.012943 | 123 | 123 | [
"Al",
"Mg",
"Sc"
] |
mp-865088 | mp-865088 | MnGaIr2 | # generated using pymatgen
data_MnGaIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30731409
_cell_length_b 4.30731409
_cell_length_c 4.30731409
_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_MnGaIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09146200
_cell_length_b 6.09146200
_cell_length_c 6.09146200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4868289493457674,
1.7584536137334104,
4.30731409
],
[
0,
0,
0
],
[
1.243414474672884,
0.8792268068667045,
2.1536570450000005
],
[
3.730243424018652,
2.6376804206001148,
6.460971135
]
] | [
[
3.7302434240186533,
0,
2.153657045
],
[
1.2434144746728832,
3.51690722746682,
2.1536570450000005
],
[
0,
0,
4.30731409
]
] | [
25,
31,
77,
77
] | [
1,
1,
1
] | -0.35509 | 0 | 0 | 225 | 225 | [
"Ga",
"Ir",
"Mn"
] |
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