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-557752 | mp-557752 | CsHSO4 | # generated using pymatgen
data_CsHSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94645800
_cell_length_b 5.60325200
_cell_length_c 7.29717488
_cell_angle_alpha 79.84401336
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsHSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60325200
_cell_length_b 5.94645800
_cell_length_c 7.29717488
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.15598664
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.439067532558701,
1.4866145000000002,
1.1032852733735308
],
[
0.07638907400084949,
4.4598435,
5.205875742015945
],
[
2.7577283032797753,
2.973229,
6.803167947694737
],
[
2.7577283032797753,
4.975214106051004e-33,
6.803167947694737
],
[
2.5060194... | [
[
5.5154566065595505,
0,
-0.9880138646105256
],
[
-3.6411553779820856e-16,
5.946458,
3.6411553779820856e-16
],
[
0,
0,
7.29717488
]
] | [
55,
55,
1,
1,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.025112 | 5.5644 | 0.00865 | 11 | 11 | [
"Cs",
"H",
"O",
"S"
] |
mp-998358 | mp-998358 | MgAgF3 | # generated using pymatgen
data_MgAgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98821700
_cell_length_b 3.98821700
_cell_length_c 3.98821700
_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_MgAgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98821700
_cell_length_b 3.98821700
_cell_length_c 3.98821700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.9941084999999998,
1.9941085,
1.9941085000000003
],
[
1.9941085,
0,
1.221039295838765e-16
],
[
-1.221039295838765e-16,
1.9941085,
1.221039295838765e-16
],
[
0,
0,
1.9941085
]
] | [
[
3.988217,
0,
2.44207859167753e-16
],
[
-2.44207859167753e-16,
3.988217,
2.44207859167753e-16
],
[
0,
0,
3.988217
]
] | [
12,
47,
9,
9,
9
] | [
1,
1,
1
] | -2.758086 | 2.1161 | 0.033179 | 221 | 221 | [
"Ag",
"F",
"Mg"
] |
mp-1102469 | mp-1102469 | LiH3C2O5 | # generated using pymatgen
data_LiH3C2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60599551
_cell_length_b 5.19124539
_cell_length_c 6.16065859
_cell_angle_alpha 79.13632276
_cell_angle_beta 84.95054187
_cell_angle_gamma 77.60582557
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiH3C2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60599551
_cell_length_b 5.19124539
_cell_length_c 6.16065859
_cell_angle_alpha 79.13632276
_cell_angle_beta 84.95054187
_cell_angle_gamma 77.60582557
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.478789623833277,
0.670996129520491,
2.267633737599293
],
[
2.637508993880322,
1.761978310897744,
5.048711360047214
],
[
1.6241021286603305,
2.478182815254043,
2.7346769680456187
],
[
1.7780765159533025,
2.264427833451694,
1.1937582814576293
],
[
... | [
[
3.5920009785499136,
0,
0.31738397602371143
],
[
1.0321185287912773,
4.992642168504439,
0.978409024382575
],
[
0,
0,
6.16065859
]
] | [
3,
1,
1,
1,
6,
6,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.570202 | 3.3495 | 0.050077 | 1 | 1 | [
"C",
"H",
"Li",
"O"
] |
mp-28194 | mp-28194 | BiClF8 | # generated using pymatgen
data_BiClF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39978700
_cell_length_b 5.92029775
_cell_length_c 10.77904754
_cell_angle_alpha 90.57691053
_cell_angle_beta 93.60526744
_cell_angle_gamma 93.71774299
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BiClF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39978700
_cell_length_b 5.92029775
_cell_length_c 10.77904754
_cell_angle_alpha 90.57691053
_cell_angle_beta 93.60526744
_cell_angle_gamma 93.71774299
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
5.38952377
],
[
0,
0,
0
],
[
2.0625719092716133,
2.272522285611108,
7.907323275467145
],
[
2.9381315574258458,
3.6347207046881325,
2.472562988391909
],
[
4.502254781433926,
1.0944585377847014,
3.5956278353528868
],
[
0.49844... | [
[
5.389100560265345,
0,
-0.3395508750051178
],
[
-0.3883970935678858,
5.90724299029924,
-0.05961040113582784
],
[
0,
0,
10.77904754
]
] | [
83,
83,
17,
17,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.689953 | 2.1059 | 0.001207 | 2 | 2 | [
"Bi",
"Cl",
"F"
] |
mp-1224847 | mp-1224847 | FeRh | # generated using pymatgen
data_FeRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53939943
_cell_length_b 4.53939943
_cell_length_c 4.53939890
_cell_angle_alpha 34.63484798
_cell_angle_beta 34.63484798
_cell_angle_gamma 34.63484061
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe... | # generated using pymatgen
data_FeRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.70244220
_cell_length_b 2.70244220
_cell_length_c 12.78849982
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.8722519995093492,
1.151074919346213,
3.0741220484174274
]
] | [
[
2.57994170703543,
0,
0.8044225984174275
],
[
1.1645622919832683,
2.3021498386924266,
0.8044225984174275
],
[
0,
0,
4.5393989
]
] | [
26,
45
] | [
1,
1,
1
] | 0.031029 | 0 | 0.072372 | 166 | 166 | [
"Fe",
"Rh"
] |
mp-1308540 | mp-1308540 | CrO | # generated using pymatgen
data_CrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09930201
_cell_length_b 6.62094796
_cell_length_c 6.37632104
_cell_angle_alpha 61.40931254
_cell_angle_beta 88.41399618
_cell_angle_gamma 113.52460888
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr... | # generated using pymatgen
data_CrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04390975
_cell_length_b 3.09930201
_cell_length_c 5.40118900
_cell_angle_alpha 90.54969813
_cell_angle_beta 93.86995741
_cell_angle_gamma 94.30132687
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrO... | [
[
0.316966167425463,
0.5393515153273339,
2.7291547505412876
],
[
1.9019119843290153,
3.232795294528253,
7.224858778811464
],
[
0.3170982252859766,
0.537616486426014,
5.772158808887582
],
[
1.9013117202789314,
3.2335873729397258,
4.182203954483748
],
[
... | [
[
3.090572506294849,
0,
0.23245329105955057
],
[
0.07938303511647393,
5.388288513415327,
2.6793718743635107
],
[
0,
0,
6.087819502695038
]
] | [
24,
24,
24,
24,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.924841 | 1.5376 | 0.047316 | 2 | 2 | [
"Cr",
"O"
] |
mp-20764 | mp-20764 | YbCeSe3 | # generated using pymatgen
data_YbCeSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22466572
_cell_length_b 7.22466572
_cell_length_c 9.66128000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 147.56307421
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbCeSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03570600
_cell_length_b 13.87430201
_cell_length_c 9.66128000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
4.83064
],
[
2.0178530005081465,
3.4871670660307785,
2.415320000000001
],
[
-1.5326793962967852e-16,
3.449983936656375,
7.24596
],
[
2.0178530005081465,
5.467321322539806,
7.245960000000001
],
[
-1.1072789013703... | [
[
4.035706001016293,
0,
1.1432224664114593e-15
],
[
-2.017853000508147,
6.937151002687154,
4.4238318744538038e-16
],
[
0,
0,
9.66128
]
] | [
70,
70,
58,
58,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -2.024135 | 0 | 0.055113 | 63 | 63 | [
"Ce",
"Se",
"Yb"
] |
mp-23611 | mp-23611 | BaTa2Bi2O9 | # generated using pymatgen
data_BaTa2Bi2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.93976145
_cell_length_b 12.93976145
_cell_length_c 12.93976145
_cell_angle_alpha 162.35730040
_cell_angle_beta 162.35730040
_cell_angle_gamma 25.05115198
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_BaTa2Bi2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96873000
_cell_length_b 3.96873000
_cell_length_c 25.26357199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
1.5768498718116257,
1.6152950342047154,
10.160785849139065
],
[
2.2504835112266632,
2.3053525292598622,
1.5617338561583438
],
[
0.7706067853410782,
0.7893949423706484,
4.965577674651046
],
[
3.0567265976972107,
3.131252621093928,... | [
[
3.9217851096652296,
0,
-0.6086208720110252
],
[
-0.09445172662694147,
3.9206475634645774,
-0.6086208726915651
],
[
0,
0,
12.939761449999999
]
] | [
56,
73,
73,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.783856 | 1.9121 | 0.029877 | 139 | 139 | [
"Ba",
"Bi",
"O",
"Ta"
] |
mp-1068715 | mp-1068715 | EuGe3Ir | # generated using pymatgen
data_EuGe3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97319333
_cell_length_b 5.97319333
_cell_length_c 5.97319333
_cell_angle_alpha 136.02986797
_cell_angle_beta 136.02986797
_cell_angle_gamma 63.93416227
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_EuGe3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47230800
_cell_length_b 4.47230800
_cell_length_c 10.13474600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.0012183718237297881,
0.0014361623761279306,
0.003017840530670074
],
[
0.5127225276385955,
3.0485758363415782,
1.2699857243277513
],
[
2.9242384353519943,
1.0027604857319903,
1.2699857238034002
],
[
2.0284710675870006,
2.3910712408091626,
-0.94878117286... | [
[
4.147088306188881,
0,
-1.6742751956666977
],
[
-0.6759435092379177,
4.0916307012191755,
-1.674275194617995
],
[
0,
0,
5.973193330000001
]
] | [
63,
32,
32,
32,
77
] | [
1,
1,
1
] | -0.59468 | 0 | 0 | 107 | 107 | [
"Eu",
"Ge",
"Ir"
] |
mp-863717 | mp-863717 | Pm2NiRu | # generated using pymatgen
data_Pm2NiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93009980
_cell_length_b 4.93009980
_cell_length_c 4.93009980
_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_Pm2NiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97221400
_cell_length_b 6.97221400
_cell_length_c 6.97221400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.26959166999258,
3.0190572227493497,
7.3951496999999975
],
[
1.42319722333086,
1.0063524075831165,
2.4650498999999995
],
[
2.84639444666172,
2.012704815166233,
4.930099799999999
],
[
0,
0,
0
]
] | [
[
4.269591669992581,
0,
2.4650498999999995
],
[
1.4231972233308592,
4.025409630332466,
2.465049899999999
],
[
0,
0,
4.930099799999999
]
] | [
61,
61,
28,
44
] | [
1,
1,
1
] | -0.219654 | 0 | 0 | 225 | 225 | [
"Pm",
"Ni",
"Ru"
] |
mp-1095176 | mp-1095176 | Rb3NaH4 | # generated using pymatgen
data_Rb3NaH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84403100
_cell_length_b 5.84403100
_cell_length_c 5.84403100
_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_Rb3NaH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84403100
_cell_length_b 5.84403100
_cell_length_c 5.84403100
_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,
2.9220155
],
[
-1.7892184645669765e-16,
2.9220155,
1.7892184645669765e-16
],
[
2.9220155,
0,
1.7892184645669765e-16
],
[
2.9220155,
2.9220155,
2.9220155000000005
],
[
2.9220155,
2.9220155,
3.578436929133953e-16
],
[
2.922015... | [
[
5.844031,
0,
3.578436929133953e-16
],
[
-3.578436929133953e-16,
5.844031,
3.578436929133953e-16
],
[
0,
0,
5.844031
]
] | [
37,
37,
37,
11,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.180826 | 2.103 | 0.065328 | 221 | 221 | [
"H",
"Na",
"Rb"
] |
mp-1185300 | mp-1185300 | LiAg3 | # generated using pymatgen
data_LiAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10153700
_cell_length_b 4.10153700
_cell_length_c 4.10153700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LiAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10153700
_cell_length_b 4.10153700
_cell_length_c 4.10153700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
0,
0,
0
],
[
-1.2557335396586096e-16,
2.0507685,
2.0507685
],
[
2.0507685,
0,
2.0507685
],
[
2.0507685,
2.0507685,
2.5114670793172193e-16
]
] | [
[
4.101537,
0,
2.5114670793172193e-16
],
[
-2.5114670793172193e-16,
4.101537,
2.5114670793172193e-16
],
[
0,
0,
4.101537
]
] | [
3,
47,
47,
47
] | [
1,
1,
1
] | -0.142409 | 0 | 0.005555 | 221 | 221 | [
"Ag",
"Li"
] |
mp-1028930 | mp-1028930 | MoW3(SeS)4 | # generated using pymatgen
data_MoW3(SeS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25566287
_cell_length_b 3.25566287
_cell_length_c 36.94601700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001763
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_MoW3(SeS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25566287
_cell_length_b 3.25566287
_cell_length_c 36.94601700
_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,
19.595022090272998
],
[
0,
0,
33.476305705479
],
[
1.6278310012197634,
0.9398290006736153,
26.535146653637995
],
[
1.6278310012197634,
0.9398290006736153,
12.650796519020995
],
[
0,
0,
10.942375746923998
],
[
1.6278310012197... | [
[
3.255662002439526,
0,
9.222539856207823e-16
],
[
-1.627831001219763,
2.8194870020208467,
1.993518556424193e-16
],
[
0,
0,
36.946017
]
] | [
42,
74,
74,
74,
34,
34,
34,
34,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.027413 | 0.811 | 0.076668 | 156 | 156 | [
"Mo",
"S",
"Se",
"W"
] |
mp-982666 | mp-982666 | LiAl2Tc | # generated using pymatgen
data_LiAl2Tc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30673426
_cell_length_b 4.30673426
_cell_length_c 4.30673426
_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_LiAl2Tc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09064200
_cell_length_b 6.09064200
_cell_length_c 6.09064200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4864941843391835,
1.7582168991271492,
4.30673426
],
[
1.243247092169592,
0.8791084495635753,
2.1533671300000012
],
[
3.729741276508775,
2.6373253486907244,
6.460101389999999
],
[
0,
0,
0
]
] | [
[
3.7297412765087756,
0,
2.1533671299999995
],
[
1.2432470921695915,
3.5164337982542992,
2.15336713
],
[
0,
0,
4.306734259999999
]
] | [
3,
13,
13,
43
] | [
1,
1,
1
] | -0.281844 | 0 | 0.025031 | 225 | 225 | [
"Li",
"Al",
"Tc"
] |
mp-865849 | mp-865849 | NaYbAu2 | # generated using pymatgen
data_NaYbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02186529
_cell_length_b 5.02186529
_cell_length_c 5.02186529
_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_NaYbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10199000
_cell_length_b 7.10199000
_cell_length_c 7.10199000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8993752770155385,
2.050167919582311,
5.02186529
],
[
0,
0,
0
],
[
4.349062915523307,
3.075251879373467,
7.5327979350000005
],
[
1.4496876385077686,
1.025083959791155,
2.5109326449999996
]
] | [
[
4.349062915523307,
0,
2.5109326450000005
],
[
1.449687638507769,
4.100335839164623,
2.5109326450000005
],
[
0,
0,
5.02186529
]
] | [
11,
70,
79,
79
] | [
1,
1,
1
] | -0.659966 | 0 | 0 | 225 | 225 | [
"Au",
"Na",
"Yb"
] |
mp-1298 | mp-1298 | KAu5 | # generated using pymatgen
data_KAu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79590031
_cell_length_b 5.79590031
_cell_length_c 4.59251100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000358
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KAu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79590031
_cell_length_b 5.79590031
_cell_length_c 4.59251100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
0,
0,
0
],
[
4.592511000000001,
1.6731322417300305,
2.8979502595419686
],
[
2.296255500000001,
2.5096983625950453,
1.4489752343129523
],
[
2.296255500000001,
2.5096983625950453,
4.346925389312952
],
[
2.2962555,
1.0817884045554326e-16,
2.... | [
[
4.592511,
0,
2.812101948099505e-16
],
[
1.9217105189559214e-15,
5.019396725190091,
-2.8979498413740963
],
[
0,
0,
5.79590031
]
] | [
19,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.226587 | 0 | 0 | 191 | 191 | [
"Au",
"K"
] |
mp-1025227 | mp-1025227 | Rb2MgCl4 | # generated using pymatgen
data_Rb2MgCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.93944748
_cell_length_b 8.93944748
_cell_length_c 8.93944748
_cell_angle_alpha 147.12756460
_cell_angle_beta 147.12756460
_cell_angle_gamma 47.17493906
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Rb2MgCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05879400
_cell_length_b 5.05879400
_cell_length_c 16.38511799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.5784159422006239,
1.7223148991988981,
5.35050798559167
],
[
2.8513921842727803,
3.1113441717937795,
0.7261902293700331
],
[
0,
0,
0
],
[
0.6820619870412366,
0.7442433208198134,
2.3120509687989483
],
[
3.747746139432168,
4.089415750172863,
... | [
[
4.852067948242995,
0,
-1.4313746320482188
],
[
-0.42225982176959015,
4.833659070992677,
-1.4313746329900798
],
[
0,
0,
8.93944748
]
] | [
37,
37,
12,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.27826 | 0.0009 | 0 | 139 | 139 | [
"Cl",
"Mg",
"Rb"
] |
mp-20059 | mp-20059 | ZrMnGe | # generated using pymatgen
data_ZrMnGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79978600
_cell_length_b 6.74313700
_cell_length_c 7.83990300
_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_ZrMnGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79978600
_cell_length_b 6.74313700
_cell_length_c 7.83990300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9499464999999998,
3.594557297453,
5.323051100007
],
[
0.9499465,
0.22298879745300001,
6.436803399992999
],
[
2.8498394999999994,
6.5201482025469994,
1.4030996000070004
],
[
2.8498395,
3.148579702547,
2.5168518999930005
],
[
2.8498394999999994,
... | [
[
3.799786,
0,
2.326697881172462e-16
],
[
-4.128980571631043e-16,
6.743137,
4.128980571631043e-16
],
[
0,
0,
7.839903
]
] | [
40,
40,
40,
40,
25,
25,
25,
25,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.570863 | 0 | 0 | 62 | 62 | [
"Zr",
"Mn",
"Ge"
] |
mp-971751 | mp-971751 | VRh | # generated using pymatgen
data_VRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44838293
_cell_length_b 4.44838293
_cell_length_c 2.79638600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 97.95994905
_symmetry_Int_Tables_number 1
_chemical_formula_structural VRh... | # generated using pymatgen
data_VRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83914999
_cell_length_b 6.71243399
_cell_length_c 2.79638600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VRh... | [
[
-7.995809058599738e-17,
1.3058147155844009,
1.1359289336569378
],
[
2.796386,
3.0997085418088894,
2.696438151999591
],
[
1.3981929999999998,
3.4614284343804225,
0.4692746842007863
],
[
1.398193,
0.9440948230128673,
3.3630924014557437
]
] | [
[
2.796386,
0,
1.7122925820402353e-16
],
[
-2.697604977867957e-16,
4.40552325739329,
-0.616015844343471
],
[
0,
0,
4.44838293
]
] | [
23,
23,
45,
45
] | [
1,
1,
1
] | -0.386162 | 0 | 0 | 65 | 65 | [
"Rh",
"V"
] |
mp-1025675 | mp-1025675 | Te4Mo2WSe2 | # generated using pymatgen
data_Te4Mo2WSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47532994
_cell_length_b 3.47532994
_cell_length_c 32.04541800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999890
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Te4Mo2WSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47532994
_cell_length_b 3.47532994
_cell_length_c 32.04541800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.92630936249391e-16,
2.0064826652615086,
9.255005127161999
],
[
4.92630936249391e-16,
2.0064826652615086,
26.474642534879997
],
[
4.92630936249391e-16,
2.0064826652615086,
5.57077546512
],
[
4.92630936249391e-16,
2.0064826652615086,
22.790412872838
],... | [
[
3.4753299977825534,
0,
9.84480864229996e-16
],
[
-1.737664998891277,
3.0097239978922623,
2.1280258435009816e-16
],
[
0,
0,
32.045418
]
] | [
52,
52,
52,
52,
42,
42,
74,
34,
34
] | [
1,
1,
1
] | -0.635113 | 0.8862 | 0.059172 | 187 | 187 | [
"Mo",
"Se",
"Te",
"W"
] |
mp-1520553 | mp-1520553 | KBaEuWO6 | # generated using pymatgen
data_KBaEuWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03876843
_cell_length_b 6.03876843
_cell_length_c 6.03876843
_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_KBaEuWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54010821
_cell_length_b 8.54010821
_cell_length_c 8.54010821
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7432422893171584,
1.2326584440273218,
3.0193842150000014
],
[
5.22972686795147,
3.6979753320819686,
9.058152645000002
],
[
0,
0,
0
],
[
3.486484578634314,
2.4653168880546454,
6.038768430000001
],
[
2.6889792626077256,
3.5931597220440867,
... | [
[
5.22972686795147,
0,
3.019384215000001
],
[
1.7432422893171557,
4.930633776109292,
3.0193842150000005
],
[
0,
0,
6.038768429999999
]
] | [
19,
56,
63,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.730373 | 0 | 0.001941 | 216 | 216 | [
"Ba",
"Eu",
"K",
"O",
"W"
] |
mp-1080594 | mp-1080594 | DyInCu | # generated using pymatgen
data_DyInCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49845070
_cell_length_b 7.49845070
_cell_length_c 3.90908300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000620
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyInCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49845070
_cell_length_b 7.49845070
_cell_length_c 3.90908300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9545415000000015,
3.827824908596088,
2.209996293669431
],
[
1.9545415,
6.471284707243276e-17,
3.0784589410822
],
[
1.954541500000001,
2.666023480923854,
5.9592215179504135
],
[
3.9090830000000003,
1.6449047847621807,
0.9496864576015337
],
[
2.4... | [
[
3.909083,
0,
2.3936229917756664e-16
],
[
2.486214467969323e-15,
6.493848389519942,
-3.7492246472979547
],
[
0,
0,
7.498450699999999
]
] | [
66,
66,
66,
49,
49,
49,
29,
29,
29
] | [
1,
1,
1
] | -0.413759 | 0 | 0 | 189 | 189 | [
"Cu",
"Dy",
"In"
] |
mp-571336 | mp-571336 | La4Pb3 | # generated using pymatgen
data_La4Pb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.59491069
_cell_length_b 8.59491069
_cell_length_c 8.59491069
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La4Pb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.92454800
_cell_length_b 9.92454800
_cell_length_c 9.92454800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6035000157539288,
4.509394303792516,
-2.4565028298063214
],
[
0.5776601378303853,
1.0005367080076648,
4.70592274551124
],
[
-1.1553202756607739,
7.017715191569698,
4.7059227457828925
],
[
0.5776601378303851,
6.017178483562032,
0.40846740051123825
],
... | [
[
8.10335951169417,
0,
-2.8649702312702394
],
[
-4.051679755847086,
7.017715191569699,
-2.864970229364881
],
[
0,
0,
8.59491069
]
] | [
57,
57,
57,
57,
57,
57,
57,
57,
82,
82,
82,
82,
82,
82
] | [
1,
1,
1
] | -0.626475 | 0.0534 | 0 | 220 | 220 | [
"La",
"Pb"
] |
mp-1187865 | mp-1187865 | YTmRu2 | # generated using pymatgen
data_YTmRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78225650
_cell_length_b 4.78225650
_cell_length_c 4.78225650
_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_YTmRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76313200
_cell_length_b 6.76313200
_cell_length_c 6.76313200
_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
],
[
2.7610370776088375,
1.952348040684696,
4.7822565
],
[
4.141555616413256,
2.928522061027045,
7.17338475
],
[
1.3805185388044183,
0.976174020342348,
2.3911282499999995
]
] | [
[
4.141555616413256,
0,
2.3911282500000004
],
[
1.3805185388044179,
3.904696081369394,
2.3911282500000004
],
[
0,
0,
4.782256499999999
]
] | [
39,
69,
44,
44
] | [
1,
1,
1
] | -0.34499 | 0 | 0.021396 | 225 | 225 | [
"Ru",
"Tm",
"Y"
] |
mp-1542774 | mp-1542774 | Mn3Zn2O8 | # generated using pymatgen
data_Mn3Zn2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77342412
_cell_length_b 5.77342412
_cell_length_c 4.97342217
_cell_angle_alpha 78.00816305
_cell_angle_beta 78.00816305
_cell_angle_gamma 60.08612260
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn3Zn2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.99552200
_cell_length_b 5.78093800
_cell_length_c 4.97342217
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.88766393
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
2.8898717347533722,
3.6953652695172985,
4.136557493859035
],
[
2.5897732896709416,
1.2709961914529726,
5.549399427676968
],
[
4.723013944101882,
3.534966693412342,
7.069037834426875
],
[
0.7566310803224319,
1.4313947675579297,
... | [
[
4.864888234445597,
0,
1.0333395121644742
],
[
0.6147567899787169,
4.966361460970272,
2.8791932893715315
],
[
0,
0,
5.77342412
]
] | [
25,
25,
25,
30,
30,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.823836 | 1.2929 | 0 | 12 | 12 | [
"Mn",
"O",
"Zn"
] |
mp-1103634 | mp-1103634 | MnNiAs | # generated using pymatgen
data_MnNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16658400
_cell_length_b 3.77855900
_cell_length_c 6.98659000
_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_MnNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77855900
_cell_length_b 6.16658400
_cell_length_c 6.98659000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8339192499999997,
6.0240187445040005,
4.744376684710001
],
[
2.83391925,
2.940726744504,
5.735508315290001
],
[
0.9446397499999996,
0.14256525549599933,
2.24221331529
],
[
0.9446397499999993,
3.2258572554959994,
1.2510816847100013
],
[
2.833919... | [
[
3.778559,
0,
2.313700092369712e-16
],
[
-3.7759436786366413e-16,
6.166584,
3.7759436786366413e-16
],
[
0,
0,
6.98659
]
] | [
25,
25,
25,
25,
28,
28,
28,
28,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.249027 | 0 | 0.007515 | 62 | 62 | [
"As",
"Mn",
"Ni"
] |
mp-27931 | mp-27931 | Rb2SnO2 | # generated using pymatgen
data_Rb2SnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88714300
_cell_length_b 7.64196100
_cell_length_c 11.43767100
_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_Rb2SnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88714300
_cell_length_b 7.64196100
_cell_length_c 11.43767100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.006352227296999698,
4.944257063468,
8.481662118405
],
[
2.937219272703,
2.697703936532,
2.762826618405
],
[
0.016972633268999716,
4.650920390483,
4.777355049306
],
[
2.9265988667309997,
2.991040609517,
10.496190549306
],
[
5.870170366731,
0... | [
[
5.887143,
0,
3.6048354155363734e-16
],
[
-4.679351538929453e-16,
7.641961,
4.679351538929453e-16
],
[
0,
0,
11.437671
]
] | [
37,
37,
37,
37,
37,
37,
37,
37,
50,
50,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.644155 | 2.2261 | 0 | 19 | 19 | [
"O",
"Rb",
"Sn"
] |
mp-1087547 | mp-1087547 | EuCu | # generated using pymatgen
data_EuCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40918500
_cell_length_b 5.93129200
_cell_length_c 7.76431800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu... | # generated using pymatgen
data_EuCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40918500
_cell_length_b 5.93129200
_cell_length_c 7.76431800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu... | [
[
1.1022962499999998,
2.191843714388,
5.289488223408
],
[
1.10229625,
0.7738022856119999,
1.4073292234080002
],
[
3.3068887499999993,
3.739448285612,
2.4748297765920007
],
[
3.3068887499999993,
5.157489714387999,
6.356988776592001
],
[
1.1022962499... | [
[
4.409185,
0,
2.699847148549261e-16
],
[
-3.6318688813041514e-16,
5.931292,
3.6318688813041514e-16
],
[
0,
0,
7.764318
]
] | [
63,
63,
63,
63,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.134172 | 0 | 0 | 62 | 62 | [
"Cu",
"Eu"
] |
mp-1543154 | mp-1543154 | MgMnF6 | # generated using pymatgen
data_MgMnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36269891
_cell_length_b 5.36269891
_cell_length_c 5.36269890
_cell_angle_alpha 58.25307265
_cell_angle_beta 58.25307265
_cell_angle_gamma 58.25306938
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgMnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22048013
_cell_length_b 5.22048013
_cell_length_c 13.30663805
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0662874709348396,
2.140368427109942,
5.2223660721124885
],
[
0,
0,
0
],
[
4.928634398216214,
2.890015345757783,
5.156019817324585
],
[
2.4146128362671715,
3.630081975325879,
4.043051995822692
],
[
2.680987797801671,
3.2656885313472657,
... | [
[
4.560334277437426,
0,
2.5410166221124886
],
[
1.5722406644322535,
4.280736854219884,
2.541016622112488
],
[
0,
0,
5.3626989
]
] | [
12,
25,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.019225 | 2.8029 | 0 | 148 | 148 | [
"F",
"Mg",
"Mn"
] |
mp-1206894 | mp-1206894 | Lu3AlC | # generated using pymatgen
data_Lu3AlC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74756700
_cell_length_b 4.74756700
_cell_length_c 4.74756700
_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_Lu3AlC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74756700
_cell_length_b 4.74756700
_cell_length_c 4.74756700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3737835,
0,
1.4535231825719005e-16
],
[
-1.4535231825719005e-16,
2.3737835,
1.4535231825719005e-16
],
[
0,
0,
2.3737835
],
[
2.3737835,
2.3737835,
2.3737835000000005
],
[
0,
0,
0
]
] | [
[
4.747567,
0,
2.907046365143801e-16
],
[
-2.907046365143801e-16,
4.747567,
2.907046365143801e-16
],
[
0,
0,
4.747567
]
] | [
71,
71,
71,
13,
6
] | [
1,
1,
1
] | -0.48238 | 0.0653 | 0 | 221 | 221 | [
"Al",
"C",
"Lu"
] |
mp-998601 | mp-998601 | KCaCl3 | # generated using pymatgen
data_KCaCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40737222
_cell_length_b 5.40737222
_cell_length_c 5.40651703
_cell_angle_alpha 89.99604413
_cell_angle_beta 89.99604413
_cell_angle_gamma 90.02171300
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KCaCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64572999
_cell_length_b 7.64862799
_cell_length_c 5.40651703
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00559551
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.406436648769718,
0.010560597162149313,
5.396442347814313
],
[
2.623499869202305,
2.7150738344588787,
2.6931459763667744
],
[
2.610136875700448,
0.0031308682830943645,
2.679298279503872
],
[
5.326365599666363,
2.6642715762210947,
2.7437423720962
],
... | [
[
5.406517017113757,
0,
-0.00037328191863706956
],
[
0.00037348244690907053,
5.407371818816901,
0.0020491957906919344
],
[
0,
0,
5.407372220000001
]
] | [
19,
20,
17,
17,
17
] | [
1,
1,
1
] | -2.56531 | 4.799 | 0.045666 | 8 | 8 | [
"Ca",
"Cl",
"K"
] |
mp-1225553 | mp-1225553 | Dy2CoGe4 | # generated using pymatgen
data_Dy2CoGe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13637500
_cell_length_b 4.14090200
_cell_length_c 8.17734164
_cell_angle_alpha 75.33342308
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Dy2CoGe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14090200
_cell_length_b 15.82177600
_cell_length_c 4.13637500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.03409375,
0.42795812329311644,
1.6351730676270206
],
[
3.1022812499999994,
3.605063467473444,
5.59707433288526
],
[
1.0340937499999998,
1.2447680589218708,
4.756075222583505
],
[
1.0340937499999998,
2.978793643950968,
3.20419785275358
],
[
3.10... | [
[
4.136375,
0,
2.532799201911567e-16
],
[
-2.45295116474784e-16,
4.005973259319634,
-1.0484501033525742
],
[
0,
0,
8.177341640112965
]
] | [
66,
66,
27,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.64733 | 0 | 0 | 38 | 38 | [
"Co",
"Dy",
"Ge"
] |
mp-1212041 | mp-1212041 | In2CuS4 | # generated using pymatgen
data_In2CuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49846295
_cell_length_b 7.49846295
_cell_length_c 7.49846295
_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_In2CuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.60442800
_cell_length_b 10.60442800
_cell_length_c 10.60442800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.329239602690934,
5.357160690777201,
11.247694425
],
[
6.493859404036403,
2.295926010333086,
11.247694425
],
[
7.576169304709136,
5.357160690777201,
13.122310162500002
],
[
7.576169304709136,
5.357160690777201,
9.373078687500001
],
[
4.329239602... | [
[
6.493859404036403,
0,
3.749231475000001
],
[
2.164619801345466,
6.12246936088823,
3.7492314750000006
],
[
0,
0,
7.4984629499999995
]
] | [
49,
49,
49,
49,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.679689 | 0 | 0.057785 | 227 | 227 | [
"Cu",
"In",
"S"
] |
mp-38593 | mp-38593 | Sm2AsSe | # generated using pymatgen
data_Sm2AsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27622474
_cell_length_b 7.27622474
_cell_length_c 7.27622474
_cell_angle_alpha 131.90705072
_cell_angle_beta 131.90705072
_cell_angle_gamma 70.37586984
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sm2AsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92979600
_cell_length_b 5.92979600
_cell_length_c 11.89322600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.229622570687511,
3.9517385191636465,
-0.03817990629379928
],
[
1.6062933300569657,
5.278430740836507,
3.5999324637790107
],
[
1.1074206043017607,
1.3550303675277922,
2.4818875296625857
],
[
-0.5159086363287846,
2.681722589200652,
-1.156224840264604
]... | [
[
5.415180068755727,
0,
-2.4162585584612244
],
[
-1.078136893766455,
5.30676888669144,
-2.416258558169987
],
[
0,
0,
7.27622474
]
] | [
62,
62,
62,
62,
33,
33,
34,
34
] | [
1,
1,
1
] | -1.842043 | 0 | 0.009886 | 141 | 141 | [
"As",
"Se",
"Sm"
] |
mp-4755 | mp-4755 | Sc3Fe2Si3 | # generated using pymatgen
data_Sc3Fe2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34184456
_cell_length_b 5.34184456
_cell_length_c 12.89573800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 136.63570786
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sc3Fe2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94716600
_cell_length_b 9.92779400
_cell_length_c 12.89573800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-6.266545645472353e-17,
3.5851646816731724,
3.223934500000002
],
[
-2.105218095417205e-17,
0.7992966230053632,
4.99464828478
],
[
-2.105218095417205e-17,
0.7992966230053632,
1.4532207152199996
],
[
1.9735830004997823,
4.164600378679892,
11.44251728478000... | [
[
3.947166000999565,
0,
1.118141125706833e-15
],
[
-1.9735830004997825,
4.963897001685256,
3.2709364209733506e-16
],
[
0,
0,
12.895738
]
] | [
21,
21,
21,
21,
21,
21,
26,
26,
26,
26,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.725485 | 0 | 0 | 63 | 63 | [
"Fe",
"Sc",
"Si"
] |
mvc-14582 | mvc-14582 | WF4 | # generated using pymatgen
data_WF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20143300
_cell_length_b 5.64252305
_cell_length_c 6.33419683
_cell_angle_alpha 106.39978907
_cell_angle_beta 111.32367361
_cell_angle_gamma 90.43289138
_symmetry_Int_Tables_number 1
_chemical_formula_structural W... | # generated using pymatgen
data_WF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20143300
_cell_length_b 5.64252305
_cell_length_c 6.33419683
_cell_angle_alpha 106.39978907
_cell_angle_beta 111.32367361
_cell_angle_gamma 90.43289138
_symmetry_Int_Tables_number 1
_chemical_formula_structural W... | [
[
4.506517501493663,
2.663810267604564,
3.649204199077481
],
[
1.7659351488027983,
5.363637280071619,
-2.522229601619805
],
[
0.6426080672017588,
0.8842822604038905,
4.898183590396625
],
[
1.268382423397856,
2.719895403042188,
0.2676305211180943
],
[
... | [
[
4.84534840529839,
0,
-1.8914291117462863
],
[
-0.6676454254312533,
5.371624886277513,
-1.5930982508326668
],
[
0,
0,
6.33419683
]
] | [
74,
74,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.62783 | 1.165 | 0 | 1 | 1 | [
"F",
"W"
] |
mp-867878 | mp-867878 | AlFe2Si | # generated using pymatgen
data_AlFe2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96358100
_cell_length_b 3.96358100
_cell_length_c 3.96358100
_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_AlFe2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60535001
_cell_length_b 5.60535001
_cell_length_c 5.60535001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.288374557304886,
1.6181251673650487,
3.963580999999999
],
[
3.4325618359573284,
2.427187751047573,
5.9453714999999985
],
[
1.1441872786524414,
0.8090625836825247,
1.9817904999999993
],
[
0,
0,
0
]
] | [
[
3.4325618359573293,
0,
1.9817904999999996
],
[
1.1441872786524423,
3.2362503347300975,
1.9817904999999993
],
[
0,
0,
3.9635809999999996
]
] | [
13,
26,
26,
14
] | [
1,
1,
1
] | -0.444779 | 0 | 0 | 225 | 225 | [
"Al",
"Fe",
"Si"
] |
mp-1079832 | mp-1079832 | ScTe | # generated using pymatgen
data_ScTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11726604
_cell_length_b 4.11726604
_cell_length_c 13.84352200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000069
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11726604
_cell_length_b 4.11726604
_cell_length_c 13.84352200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.058632998529803,
1.1885523323915932,
1.6240804704740008
],
[
8.903482765324785e-16,
2.377104664783187,
12.219441529526
],
[
8.903482765324785e-16,
2.377104664783187,
8.545841470473999
],
[
2.058632998529803,
1.1885523323915932,
5.2976805295260005
],
... | [
[
4.117265997059605,
0,
1.1663265329152294e-15
],
[
-2.058632998529802,
3.5656569971747807,
2.521098338562049e-16
],
[
0,
0,
13.843522
]
] | [
21,
21,
21,
21,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.367794 | 0 | 0.02082 | 194 | 194 | [
"Sc",
"Te"
] |
mp-1218538 | mp-1218538 | Sr4Zn(IrO4)3 | # generated using pymatgen
data_Sr4Zn(IrO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64313300
_cell_length_b 5.67401333
_cell_length_c 7.96440588
_cell_angle_alpha 89.56944717
_cell_angle_beta 89.90874432
_cell_angle_gamma 89.94804615
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Sr4Zn(IrO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64313300
_cell_length_b 5.67401333
_cell_length_c 7.96440588
_cell_angle_alpha 89.56944717
_cell_angle_beta 89.90874432
_cell_angle_gamma 89.94804615
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.8086607146705247,
3.0311243218787505,
6.062841117112869
],
[
0.05459490183251698,
0.21810850080086003,
6.04247266407896
],
[
2.8395422254390237,
2.6427265353013443,
1.9531899829574981
],
[
5.593608038277032,
5.455742356379235,
1.9735584359914082
],
... | [
[
5.6431258424441575,
0,
0.008987882282068189
],
[
0.005077097665391276,
5.673850857180095,
0.04263733778829922
],
[
0,
0,
7.96440588
]
] | [
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38,
38,
38,
30,
77,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.094699 | 0 | 0 | 2 | 2 | [
"Ir",
"O",
"Sr",
"Zn"
] |
mp-1220405 | mp-1220405 | Nd2Fe3CoSi4 | # generated using pymatgen
data_Nd2Fe3CoSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99548300
_cell_length_b 3.99548300
_cell_length_c 9.77032000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Nd2Fe3CoSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99548300
_cell_length_b 3.99548300
_cell_length_c 9.77032000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.9977415,
0,
7.322698514880001
],
[
-1.2232638667494161e-16,
1.9977415,
2.4476214851200004
],
[
0,
0,
4.88516
],
[
0,
0,
0
],
[
1.9977414999999998,
1.9977415,
4.88516
],
[
1.9977414999999998,
1.9977415,
2.4465277334988323... | [
[
3.995483,
0,
2.4465277334988323e-16
],
[
-2.4465277334988323e-16,
3.995483,
2.4465277334988323e-16
],
[
0,
0,
9.77032
]
] | [
60,
60,
26,
26,
26,
27,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.634844 | 0 | 0.00195 | 115 | 115 | [
"Co",
"Fe",
"Nd",
"Si"
] |
mp-1209378 | mp-1209378 | Pr4OsI5 | # generated using pymatgen
data_Pr4OsI5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.27047420
_cell_length_b 10.27047420
_cell_length_c 9.37729425
_cell_angle_alpha 77.28762021
_cell_angle_beta 77.28762021
_cell_angle_gamma 24.21572396
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Pr4OsI5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 20.08400400
_cell_length_b 4.30852000
_cell_length_c 9.37729425
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.00662059
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.55559304691709,
0.6595791669149341,
2.589876099992413
],
[
3.214400998415969,
8.477131830659996,
4.7133352047126795
],
[
2.01271066277848,
1.909106626232284,
9.382175084181267
],
[
1.7572833825545793,
7.227604371342647,
-2.078963779476171
],
[
... | [
[
4.212674664613072,
0,
-0.9037238316495761
],
[
-0.44268061928001273,
9.13671099757493,
-2.0635390636453295
],
[
0,
0,
10.2704742
]
] | [
59,
59,
59,
59,
76,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.26278 | 0 | 0.009242 | 12 | 12 | [
"I",
"Os",
"Pr"
] |
mp-556369 | mp-556369 | CdHg2SeO6 | # generated using pymatgen
data_CdHg2SeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02288500
_cell_length_b 7.35483560
_cell_length_c 7.69477917
_cell_angle_alpha 74.42970602
_cell_angle_beta 68.54983371
_cell_angle_gamma 64.29397634
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CdHg2SeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02288500
_cell_length_b 7.35483560
_cell_length_c 7.69477917
_cell_angle_alpha 74.42970602
_cell_angle_beta 68.54983371
_cell_angle_gamma 64.29397634
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.5452945424745144,
0.8981041598547024,
2.760691371747758
],
[
6.643083864940461,
5.671787280194327,
9.47648760744062
],
[
7.226294812234818,
4.2277448513458715,
5.050519439916931
],
[
1.9620835951801574,
2.342146588703159,
7.186659539271447
],
[
... | [
[
6.536451787835504,
0,
2.568211780310775
],
[
2.6519266195794717,
6.56989144004903,
1.9741880288776024
],
[
0,
0,
7.69477917
]
] | [
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48,
80,
80,
80,
80,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.075387 | 1.1781 | 0 | 2 | 2 | [
"Cd",
"Hg",
"O",
"Se"
] |
mp-9853 | mp-9853 | LuP5 | # generated using pymatgen
data_LuP5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.32544200
_cell_length_b 4.90548100
_cell_length_c 5.29574069
_cell_angle_alpha 77.57211178
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu... | # generated using pymatgen
data_LuP5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90548100
_cell_length_b 9.32544200
_cell_length_c 5.29574069
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.42788822
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
-0.3864394058911019,
1.7941588139622329,
6.994081500000001
],
[
4.152220406366419,
3.3774901848393215,
2.3313605000000006
],
[
0.30625876094598214,
4.602224585788509,
6.994081500000001
],
[
3.4595222395293352,
0.569424413013045,
2.3313605000000006
],
... | [
[
4.905481,
0,
3.0037408024640785e-16
],
[
-1.1396999995246828,
5.171648998801554,
3.242705942561448e-16
],
[
0,
0,
9.325442
]
] | [
71,
71,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.50514 | 0.1902 | 0.023543 | 11 | 11 | [
"Lu",
"P"
] |
mp-555769 | mp-555769 | ScBiO3 | # generated using pymatgen
data_ScBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79552263
_cell_length_b 5.79552263
_cell_length_c 10.14259118
_cell_angle_alpha 73.79084707
_cell_angle_beta 73.79084707
_cell_angle_gamma 61.12308309
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.98085800
_cell_length_b 5.89362400
_cell_length_c 10.14259118
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.91579422
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7825727090567436,
3.820710744897415e-17,
0.8088941571819785
],
[
3.226000071328928,
3.747416581905912,
9.224731699363957
],
[
1.2222000127584736,
2.499787592976766,
5.880189747181978
],
[
4.783545372301506,
1.2521586040476196,
4.153436109363957
],
... | [
[
5.565145418113487,
0,
1.617788314363957
],
[
2.444400025516947,
4.999575185953532,
1.617788314363957
],
[
0,
0,
10.14259118
]
] | [
21,
21,
21,
21,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.770748 | 2.8091 | 0.034482 | 15 | 15 | [
"Bi",
"O",
"Sc"
] |
mp-1217785 | mp-1217785 | Ta2(SiMo)3 | # generated using pymatgen
data_Ta2(SiMo)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04131700
_cell_length_b 7.37326317
_cell_length_c 7.37326317
_cell_angle_alpha 97.27097239
_cell_angle_beta 109.99051913
_cell_angle_gamma 70.00948087
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ta2(SiMo)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04131700
_cell_length_b 9.74520000
_cell_length_c 9.85272800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.088182252980385,
1.0223497231674639,
6.257439240427219
],
[
3.992184855117179,
5.906251294537554,
3.7724474384963305
],
[
2.001201003300988,
4.813174412181357,
1.8721693475629337
],
[
5.079166104796576,
2.1154266055236604,
8.157717331360617
],
[
... | [
[
4.7375736318818,
0,
1.723448048821691
],
[
2.342793476215764,
6.9286010177050175,
0.9331754601018587
],
[
0,
0,
7.37326317
]
] | [
73,
73,
73,
73,
14,
14,
14,
14,
14,
14,
42,
42,
42,
42,
42,
42
] | [
1,
1,
1
] | -0.458993 | 0 | 0.001852 | 72 | 72 | [
"Mo",
"Si",
"Ta"
] |
mp-1176576 | mp-1176576 | LiTiCoO4 | # generated using pymatgen
data_LiTiCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96829117
_cell_length_b 5.96829117
_cell_length_c 5.96829117
_cell_angle_alpha 120.38451795
_cell_angle_beta 119.83655029
_cell_angle_gamma 89.80931295
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LiTiCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93357001
_cell_length_b 5.98303000
_cell_length_c 8.45447201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.012931869720982,
4.266673866142514,
7.408991068167499
],
[
0.8536425721572619,
0.6171380030370001,
4.478214069470069
],
[
3.433287220939122,
2.441905934589757,
8.927748153613745
],
[
0.8590129144434476,
2.441905934589757,
1.4846942755697867
],
[
... | [
[
5.14854861299135,
0,
2.9495254169080725
],
[
1.7180258288868946,
4.883811869179514,
2.969388551139572
],
[
0,
0,
5.968291169589922
]
] | [
3,
3,
22,
22,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.442809 | 1.8995 | 0.058989 | 74 | 74 | [
"Co",
"Li",
"O",
"Ti"
] |
mp-1217344 | mp-1217344 | Th2SiGe | # generated using pymatgen
data_Th2SiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26016300
_cell_length_b 5.94508400
_cell_length_c 7.92924900
_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_Th2SiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26016300
_cell_length_b 5.94508400
_cell_length_c 7.92924900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-4.34445999147749e-17,
0.709504159812,
5.402863400616
],
[
-3.2058680464833225e-16,
5.235579840188,
1.4382389006160003
],
[
2.1300815,
2.23315190292,
2.539968402921
],
[
2.1300814999999997,
3.7119320970799996,
6.504592902921001
],
[
2.13008149999... | [
[
4.260163,
0,
2.6085974908979933e-16
],
[
-3.6403140456310715e-16,
5.945084,
3.6403140456310715e-16
],
[
0,
0,
7.929249
]
] | [
90,
90,
90,
90,
14,
14,
32,
32
] | [
1,
1,
1
] | -0.708894 | 0 | 0.003723 | 26 | 26 | [
"Ge",
"Si",
"Th"
] |
mp-760539 | mp-760539 | Li2Ti3O6 | # generated using pymatgen
data_Li2Ti3O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09515321
_cell_length_b 5.09515321
_cell_length_c 5.27457118
_cell_angle_alpha 80.81778652
_cell_angle_beta 80.81778652
_cell_angle_gamma 119.90632139
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li2Ti3O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10236600
_cell_length_b 8.82089600
_cell_length_c 5.27457118
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.58422336
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-1.4101940928433665,
3.5309461126253705,
1.8242278413118929
],
[
3.735295835477228,
0.7097836650846611,
1.8242278413118929
],
[
-0.09452672023491661,
2.809593736707116,
-0.8130577486881068
],
[
2.4196284628687783,
1.4311360410029155,
-0.8130577486881067
... | [
[
5.029863152280739,
0,
-0.8130577486881067
],
[
-2.7047614096468773,
4.2407297777100315,
-0.8130577486881068
],
[
0,
0,
5.27457118
]
] | [
3,
3,
22,
22,
22,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.084738 | 0 | 0.064422 | 12 | 12 | [
"Li",
"Ti",
"O"
] |
mp-680690 | mp-680690 | LaCu3(RuO3)4 | # generated using pymatgen
data_LaCu3(RuO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53453233
_cell_length_b 6.53453233
_cell_length_c 6.53453233
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_LaCu3(RuO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54542800
_cell_length_b 7.54542800
_cell_length_c 7.54542800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
3.080408082214672,
1.6491794485910698e-16,
2.1781774428504654
],
[
-1.540204041107336,
2.6677116526294196,
2.1781774435747674
],
[
1.5402040411073359,
2.6677116526294196,
4.356354886425232
],
[
3.080408082214672,
2.90310041497675... | [
[
6.160816164429344,
0,
-2.17817744429907
],
[
-3.0804080822146727,
5.335423305258839,
-2.1781774428504654
],
[
0,
0,
6.53453233
]
] | [
57,
29,
29,
29,
44,
44,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.569325 | 0 | 0.032241 | 204 | 204 | [
"Cu",
"La",
"O",
"Ru"
] |
mp-981 | mp-981 | SrF2 | # generated using pymatgen
data_SrF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14781625
_cell_length_b 4.14781625
_cell_length_c 4.14781625
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr... | # generated using pymatgen
data_SrF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86589799
_cell_length_b 5.86589799
_cell_length_c 5.86589799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr... | [
[
0,
0,
0
],
[
1.1973714142433018,
0.8466694466103654,
2.0739081249999995
],
[
3.592114242729906,
2.540008339831097,
6.221724374999999
]
] | [
[
3.5921142427299064,
0,
2.0739081249999995
],
[
1.1973714142433014,
3.386677786441463,
2.0739081249999995
],
[
0,
0,
4.14781625
]
] | [
38,
9,
9
] | [
1,
1,
1
] | -4.232558 | 6.7761 | 0 | 225 | 225 | [
"Sr",
"F"
] |
mp-1068348 | mp-1068348 | TmAu4 | # generated using pymatgen
data_TmAu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22479174
_cell_length_b 5.22479174
_cell_length_c 5.22479174
_cell_angle_alpha 99.32207115
_cell_angle_beta 99.32207115
_cell_angle_gamma 132.53434852
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmAu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76410200
_cell_length_b 6.76410200
_cell_length_c 4.20566800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
0,
0,
0
],
[
3.464820490541865,
2.8709085568428336,
2.5687674975296217
],
[
2.310185118990755,
1.91203383251013,
5.195021610286057
],
[
1.1554592723515429,
0.9570380744551918,
2.596674096253527
],
[
4.6195463371810765,
3.825904314897772,
... | [
[
3.8500037398651683,
0,
1.692664911954831
],
[
1.925001869667451,
4.782942389352964,
0.8463324558608477
],
[
0,
0,
5.22479174
]
] | [
69,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.60418 | 0 | 0 | 87 | 87 | [
"Au",
"Tm"
] |
mp-24423 | mp-24423 | SrHBr | # generated using pymatgen
data_SrHBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22589600
_cell_length_b 4.22589600
_cell_length_c 7.53346600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SrHBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22589600
_cell_length_b 4.22589600
_cell_length_c 7.53346600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
2.112948,
0,
6.164017483588
],
[
-1.2938075024824006e-16,
2.112948,
1.369448516412
],
[
2.112948,
2.112948,
2.5876150049648013e-16
],
[
0,
0,
0
],
[
-1.2938075024824006e-16,
2.112948,
4.96059902435
],
[
2.112948,
0,
2.5728... | [
[
4.225896,
0,
2.5876150049648013e-16
],
[
-2.5876150049648013e-16,
4.225896,
2.5876150049648013e-16
],
[
0,
0,
7.533466
]
] | [
38,
38,
1,
1,
35,
35
] | [
1,
1,
1
] | -1.627069 | 4.0775 | 0 | 129 | 129 | [
"Br",
"H",
"Sr"
] |
mp-765675 | mp-765675 | Na2Ni3O5 | # generated using pymatgen
data_Na2Ni3O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17042358
_cell_length_b 6.11480149
_cell_length_c 6.92372807
_cell_angle_alpha 104.76177032
_cell_angle_beta 98.73178707
_cell_angle_gamma 106.17567982
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Na2Ni3O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17042358
_cell_length_b 6.11480149
_cell_length_c 6.92372807
_cell_angle_alpha 104.76177032
_cell_angle_beta 98.73178707
_cell_angle_gamma 106.17567982
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.8964810047638414,
0.5531972066860621,
3.4087750961191388
],
[
1.6880086385071205,
3.9089702196987903,
-0.2151217623921004
],
[
1.483364754724844,
1.6911670323091421,
4.789837910713051
],
[
4.101124888546118,
2.7710003940757106,
5.327543493013988
],
... | [
[
5.110497423715733,
0,
-0.7849178803001419
],
[
-1.9627584374138305,
5.577709282981066,
-1.5580551123159536
],
[
0,
0,
6.92372807
]
] | [
11,
11,
11,
11,
28,
28,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.286845 | 0 | 0.027116 | 2 | 2 | [
"Na",
"Ni",
"O"
] |
mp-1227856 | mp-1227856 | Ca3Ti4PbO12 | # generated using pymatgen
data_Ca3Ti4PbO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78879100
_cell_length_b 5.47798200
_cell_length_c 5.52976820
_cell_angle_alpha 89.78703263
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ca3Ti4PbO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47798200
_cell_length_b 7.78879100
_cell_length_c 5.52976820
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.21296737
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
5.47004983612013,
2.953412204094752,
3.8943955000000003
],
[
2.7358955498805457,
5.2862891669896745,
4.900162155748098e-16
],
[
0.017946752384954166,
2.5793259695586843,
1.5845112132356876e-16
],
[
2.756165263218497,
2.7178346466120384,
1.923270584048000... | [
[
5.477982,
0,
3.354296561043408e-16
],
[
0.02055400046083299,
5.529730000533146,
3.3860064630784106e-16
],
[
0,
0,
7.788791
]
] | [
20,
20,
20,
22,
22,
22,
22,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.328509 | 1.6973 | 0.021203 | 6 | 6 | [
"Ca",
"O",
"Pb",
"Ti"
] |
mp-7667 | mp-7667 | K2S3 | # generated using pymatgen
data_K2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29597694
_cell_length_b 6.29597694
_cell_length_c 7.58762700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 108.64217488
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_K2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34416000
_cell_length_b 10.22842199
_cell_length_c 7.58762700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
2.827323861856248,
2.4905447968755885,
6.396210220833001
],
[
1.4561008200634744,
3.475103452686879,
2.6023967208330006
],
[
-1.1344985838979564,
5.335192576900456,
0.8578267581120008
],
[
5.417923265817679,
0.6304556726620113,
4.651640258112001
],
[... | [
[
6.295976940000001,
0,
3.855174003538274e-16
],
[
-2.012552258080279,
5.965648249562467,
3.8551740035382736e-16
],
[
0,
0,
7.587627
]
] | [
19,
19,
19,
19,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.092076 | 1.3186 | 0 | 36 | 36 | [
"K",
"S"
] |
mp-1224331 | mp-1224331 | Hf4AgPd | # generated using pymatgen
data_Hf4AgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.24401000
_cell_length_b 3.24401000
_cell_length_c 11.48672300
_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_Hf4AgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.24401000
_cell_length_b 3.24401000
_cell_length_c 11.48672300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.622005,
1.622005,
1.959853191537
],
[
0,
0,
7.511547231559
],
[
0,
0,
3.975175768441
],
[
1.622005,
1.622005,
9.526869808463001
],
[
0,
0,
0
],
[
1.622005,
1.622005,
5.7433615
]
] | [
[
3.24401,
0,
1.9863832314510027e-16
],
[
-1.9863832314510027e-16,
3.24401,
1.9863832314510027e-16
],
[
0,
0,
11.486723
]
] | [
72,
72,
72,
72,
47,
46
] | [
1,
1,
1
] | -0.321415 | 0 | 0.0003 | 123 | 123 | [
"Ag",
"Hf",
"Pd"
] |
mp-1229015 | mp-1229015 | AgPt | # generated using pymatgen
data_AgPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02839070
_cell_length_b 5.02839070
_cell_length_c 5.02839053
_cell_angle_alpha 32.69292178
_cell_angle_beta 32.69292178
_cell_angle_gamma 32.69292155
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag... | # generated using pymatgen
data_AgPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.83042999
_cell_length_b 2.83042999
_cell_length_c 14.26633837
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.9786008682419693,
1.207912033551846,
3.31080524089874
]
] | [
[
2.716016637242291,
0,
0.7966099758987398
],
[
1.2411850992416475,
2.415824067103692,
0.7966099758987398
],
[
0,
0,
5.02839053
]
] | [
47,
78
] | [
1,
1,
1
] | -0.035347 | 0 | 0 | 166 | 166 | [
"Ag",
"Pt"
] |
mp-28522 | mp-28522 | Gd2CBr | # generated using pymatgen
data_Gd2CBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73060551
_cell_length_b 3.73060551
_cell_length_c 14.39714700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999128
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Gd2CBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73060551
_cell_length_b 3.73060551
_cell_length_c 14.39714700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8653030008520337,
1.07693300040515,
13.098985049304
],
[
-1.1002534439716909e-15,
2.1538660008103006,
5.900411549304001
],
[
-1.1002534439716909e-15,
2.1538660008103006,
1.298161950696001
],
[
1.8653030008520337,
1.07693300040515,
8.496735450696
],
... | [
[
3.7306060017040683,
0,
1.0567946707226703e-15
],
[
-1.8653030008520357,
3.23079900121545,
2.2843370483514895e-16
],
[
0,
0,
14.397147
]
] | [
64,
64,
64,
64,
6,
6,
35,
35
] | [
1,
1,
1
] | -1.08968 | 0 | 0 | 194 | 194 | [
"Br",
"C",
"Gd"
] |
mp-1103295 | mp-1103295 | AlF3 | # generated using pymatgen
data_AlF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11945381
_cell_length_b 5.11945381
_cell_length_c 6.34950900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999757
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | # generated using pymatgen
data_AlF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11945381
_cell_length_b 5.11945381
_cell_length_c 6.34950900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
0,
0,
0
],
[
3.9078840160216484e-16,
2.9557179991200684,
4.231985845554
],
[
2.5597269990173284,
1.4778589995600342,
2.1175231544460003
],
[
-1.2196663996727735,
2.1125240690620917,
3.1747545
],
[
1.3400605993445545,
2.3210529296180114,
3... | [
[
5.119453998034656,
0,
1.4502232880292404e-15
],
[
-2.559726999017328,
4.433576998680103,
3.1347613608996115e-16
],
[
0,
0,
6.349509
]
] | [
13,
13,
13,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.867466 | 7.4257 | 0.002904 | 150 | 150 | [
"Al",
"F"
] |
mp-214 | mp-214 | ZrRu | # generated using pymatgen
data_ZrRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28235600
_cell_length_b 3.28235600
_cell_length_c 3.28235600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr... | # generated using pymatgen
data_ZrRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28235600
_cell_length_b 3.28235600
_cell_length_c 3.28235600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr... | [
[
1.641178,
1.641178,
1.6411780000000002
],
[
0,
0,
0
]
] | [
[
3.282356,
0,
2.009863384531055e-16
],
[
-2.009863384531055e-16,
3.282356,
2.009863384531055e-16
],
[
0,
0,
3.282356
]
] | [
40,
44
] | [
1,
1,
1
] | -0.657459 | 0 | 0 | 221 | 221 | [
"Zr",
"Ru"
] |
mp-11170 | mp-11170 | KCeSiS4 | # generated using pymatgen
data_KCeSiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60657300
_cell_length_b 6.57774400
_cell_length_c 8.83689193
_cell_angle_alpha 73.03354528
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KCeSiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57774400
_cell_length_b 6.60657300
_cell_length_c 8.83689193
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.96645472
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7227444657333368,
4.95492975,
0.05833984734445152
],
[
4.568708281966225,
1.65164325,
6.859089018931834
],
[
1.4602650570993114,
4.95492975,
4.424383127548446
],
[
4.8311876906002515,
1.65164325,
2.493045738727841
],
[
4.930202573943547,
4.... | [
[
6.291452747699563,
0,
-1.9194630637237153
],
[
-4.0453592388916636e-16,
6.606573,
4.0453592388916636e-16
],
[
0,
0,
8.83689193
]
] | [
19,
19,
58,
58,
14,
14,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.684827 | 0.0482 | 0.00457 | 11 | 11 | [
"Ce",
"K",
"S",
"Si"
] |
mp-865374 | mp-865374 | Tm2OsPd | # generated using pymatgen
data_Tm2OsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81775326
_cell_length_b 4.81775326
_cell_length_c 4.81775326
_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_Tm2OsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81333200
_cell_length_b 6.81333200
_cell_length_c 6.81333200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.390765570775098,
0.983419766135851,
2.4088766299999995
],
[
4.172296712325294,
2.9502592984075546,
7.22662989
],
[
2.7815311415501967,
1.9668395322717034,
4.81775326
],
[
0,
0,
0
]
] | [
[
4.172296712325295,
0,
2.4088766300000004
],
[
1.3907655707750977,
3.933679064543406,
2.40887663
],
[
0,
0,
4.817753259999999
]
] | [
69,
69,
76,
46
] | [
1,
1,
1
] | -0.634575 | 0 | 0.01253 | 225 | 225 | [
"Os",
"Pd",
"Tm"
] |
mp-3179 | mp-3179 | Tb3(CuSi)4 | # generated using pymatgen
data_Tb3(CuSi)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90366653
_cell_length_b 7.90366653
_cell_length_c 7.90366653
_cell_angle_alpha 149.49242607
_cell_angle_beta 130.97712063
_cell_angle_gamma 58.84736880
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Tb3(CuSi)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15883000
_cell_length_b 6.55806600
_cell_length_c 13.76835800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.4250607285004448,
0.7695415105406329,
1.558698724927788
],
[
2.8452912534378245,
5.151192717386747,
2.530023414558319
],
[
3.641333068412915,
2.9603671139636902,
5.449110683882512
],
[
2.325748707659075,
2.8296609851479655,
0.6248596352846078
],
[
... | [
[
4.0123141548875605,
0,
-1.0941673017210836
],
[
-0.7419621729492913,
5.9207342279273805,
-2.7207770887928096
],
[
0,
0,
7.90366653
]
] | [
65,
65,
65,
29,
29,
29,
29,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.607758 | 0 | 0.00413 | 71 | 71 | [
"Cu",
"Si",
"Tb"
] |
mp-1205542 | mp-1205542 | Rb2NaTbF6 | # generated using pymatgen
data_Rb2NaTbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36741313
_cell_length_b 6.36741313
_cell_length_c 6.36741313
_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_Rb2NaTbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.00488201
_cell_length_b 9.00488201
_cell_length_c 9.00488201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.8381138423235295,
1.2997427624998297,
3.183706565000002
],
[
5.514341526970586,
3.899228287499483,
9.551119695
],
[
3.6762276846470576,
2.5994855249996562,
6.36741313
],
[
0,
0,
0
],
[
5.562463347362615,
3.9332555530217292,
6.36741313
... | [
[
5.514341526970587,
0,
3.183706564999999
],
[
1.8381138423235275,
5.19897104999931,
3.1837065650000005
],
[
0,
0,
6.367413129999999
]
] | [
37,
37,
11,
65,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.581422 | 6.4622 | 0 | 225 | 225 | [
"F",
"Na",
"Rb",
"Tb"
] |
mp-20202 | mp-20202 | MgSn4Ru | # generated using pymatgen
data_MgSn4Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47260432
_cell_length_b 7.47260432
_cell_length_c 7.47260432
_cell_angle_alpha 125.49725040
_cell_angle_beta 125.49725040
_cell_angle_gamma 80.71602674
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_MgSn4Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84334000
_cell_length_b 6.84334000
_cell_length_c 11.38844400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2349003860209526,
2.9328899164885622,
-3.133532856581367
],
[
0,
0,
0
],
[
3.958378108694286,
1.2027253627334629,
2.53064789892207
],
[
1.9967234175877837,
4.135615279222025,
1.5586103387799484
],
[
1.2228159711039637,
0.08942967933356928,
... | [
[
6.083771377188086,
0,
-3.13353285605034
],
[
-1.61397060514618,
5.865779832977124,
-3.1335328571123933
],
[
0,
0,
7.47260432
]
] | [
12,
12,
50,
50,
50,
50,
50,
50,
50,
50,
44,
44
] | [
1,
1,
1
] | -0.206764 | 0 | 0 | 140 | 140 | [
"Mg",
"Sn",
"Ru"
] |
mp-1102518 | mp-1102518 | Tm3(CuSi)4 | # generated using pymatgen
data_Tm3(CuSi)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77399020
_cell_length_b 7.77399020
_cell_length_c 7.77399020
_cell_angle_alpha 149.50175829
_cell_angle_beta 130.65487501
_cell_angle_gamma 59.12639891
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Tm3(CuSi)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08937400
_cell_length_b 6.49022400
_cell_length_c 13.52382000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.04349703879003476,
3.678829362749449,
0.15955494322410213
],
[
3.163320276451618,
2.1724613731245705,
3.8296358344446277
],
[
0,
0,
0
],
[
2.3736739244825165,
2.110788768768458,
0.9330714132268281
],
[
0.833143390759136,
3.740501967105562,
... | [
[
3.9453927009320253,
0,
-1.0755724715264812
],
[
-0.7385753856903731,
5.85129073587402,
-2.70922695080479
],
[
0,
0,
7.7739902
]
] | [
69,
69,
69,
29,
29,
29,
29,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.610615 | 0 | 0 | 71 | 71 | [
"Cu",
"Si",
"Tm"
] |
mp-1214050 | mp-1214050 | Ca4ErB3O10 | # generated using pymatgen
data_Ca4ErB3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.01849768
_cell_length_b 9.01849768
_cell_length_c 3.54499334
_cell_angle_alpha 84.99084610
_cell_angle_beta 84.99084610
_cell_angle_gamma 126.41076246
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ca4ErB3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.13096400
_cell_length_b 16.10033000
_cell_length_c 3.54499334
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.16829351
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.1160893199399142,
3.199503335194228,
3.884292489845826
],
[
3.398218078927002,
4.800398647504138,
9.683966763826879
],
[
1.1340299768617779,
5.41498616838114,
6.07863340230191
],
[
0.3333481784371511,
0.8716431134162202,
6.195160888809283
],
[
... | [
[
3.531454162755983,
0,
0.3095307367577478
],
[
1.2596664701550064,
7.147779454973679,
3.6653874017422514
],
[
0,
0,
9.01849768
]
] | [
20,
20,
20,
20,
68,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.393813 | 4.4289 | 0 | 8 | 8 | [
"B",
"Ca",
"Er",
"O"
] |
mp-567789 | mp-567789 | InI3 | # generated using pymatgen
data_InI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65067300
_cell_length_b 10.32269700
_cell_length_c 12.91039665
_cell_angle_alpha 72.41319072
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_InI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.32269700
_cell_length_b 6.65067300
_cell_length_c 12.91039665
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.58680928
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.647434122248999,
7.8602470734128085,
9.785832190954373
],
[
0.00323887775099998,
1.979969696760013,
0.005557041642040101
],
[
3.328575377750999,
7.8602470734128085,
3.330633865954375
],
[
3.322097622249,
1.979969696760013,
6.46075536664204
],
[
... | [
[
6.650673,
0,
4.0723627008128627e-16
],
[
-6.025394985254126e-16,
9.840216770172821,
-3.119007417403584
],
[
0,
0,
12.91039665
]
] | [
49,
49,
49,
49,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.782886 | 2.3375 | 0 | 14 | 14 | [
"In",
"I"
] |
mp-1209314 | mp-1209314 | Rb3TmV2O8 | # generated using pymatgen
data_Rb3TmV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03389941
_cell_length_b 6.03389941
_cell_length_c 7.88732600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999351
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Rb3TmV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03389941
_cell_length_b 6.03389941
_cell_length_c 7.88732600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-7.526942039660617e-17,
3.483673334714775,
5.467005368988001
],
[
3.016950000951647,
1.7418366673573868,
2.420320631012001
],
[
0,
0,
0
],
[
0,
0,
3.943663
],
[
-7.526942039660617e-17,
3.483673334714775,
2.0207250338740006
],
[
3.... | [
[
6.033900001903292,
0,
1.709264758265066e-15
],
[
-3.0169500009516463,
5.225510002072162,
3.6946977994168016e-16
],
[
0,
0,
7.887326
]
] | [
37,
37,
37,
69,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.729613 | 3.3826 | 0 | 164 | 164 | [
"O",
"Rb",
"Tm",
"V"
] |
mp-861604 | mp-861604 | Ca2TlPb | # generated using pymatgen
data_Ca2TlPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55721018
_cell_length_b 5.55721018
_cell_length_c 5.55721018
_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_Ca2TlPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85908201
_cell_length_b 7.85908201
_cell_length_c 7.85908201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6042283966831643,
1.1343607778666884,
2.7786050899999992
],
[
4.812685190049493,
3.4030823336000644,
8.33581527
],
[
0,
0,
0
],
[
3.2084567933663277,
2.268721555733377,
5.557210179999999
]
] | [
[
4.812685190049493,
0,
2.7786050900000006
],
[
1.604228396683164,
4.537443111466752,
2.77860509
],
[
0,
0,
5.557210179999999
]
] | [
20,
20,
81,
82
] | [
1,
1,
1
] | -0.497386 | 0 | 0 | 225 | 225 | [
"Ca",
"Pb",
"Tl"
] |
mp-972626 | mp-972626 | SmGaAu2 | # generated using pymatgen
data_SmGaAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92790211
_cell_length_b 4.92790211
_cell_length_c 4.92790211
_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_SmGaAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96910600
_cell_length_b 6.96910600
_cell_length_c 6.96910600
_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
],
[
2.8451256097486235,
2.011807611980763,
4.927902109999998
],
[
1.422562804874312,
1.005903805990381,
2.463951054999999
],
[
4.267688414622936,
3.0177114179711446,
7.391853164999999
]
] | [
[
4.2676884146229375,
0,
2.4639510549999994
],
[
1.422562804874311,
4.023615223961526,
2.463951055
],
[
0,
0,
4.927902109999999
]
] | [
62,
31,
79,
79
] | [
1,
1,
1
] | -0.634731 | 0 | 0.0271 | 225 | 225 | [
"Sm",
"Ga",
"Au"
] |
mp-1226751 | mp-1226751 | CeCoGe2Ru | # generated using pymatgen
data_CeCoGe2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89288264
_cell_length_b 5.89288264
_cell_length_c 5.89288264
_cell_angle_alpha 138.82736949
_cell_angle_beta 138.82736949
_cell_angle_gamma 59.63817731
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_CeCoGe2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14408800
_cell_length_b 4.14408800
_cell_length_c 10.22532799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.772769836693021,
0.9601652647877741,
1.4893051122455851
],
[
2.09816922829838,
2.4183605710988485,
-0.3067431137689332
],
[
1.2339876663094242,
1.4223004880522483,
3.285353337892164
],
[
0.5593870579147822,
2.8804957943633225,
... | [
[
3.8794612260821406,
0,
-1.4571362075704453
],
[
-0.5473043314743377,
3.840661059151097,
-1.4571362083063248
],
[
0,
0,
5.892882640000001
]
] | [
58,
27,
32,
32,
44
] | [
1,
1,
1
] | -0.604744 | 0 | 0.010516 | 119 | 119 | [
"Ce",
"Co",
"Ge",
"Ru"
] |
mp-754145 | mp-754145 | TbLuO3 | # generated using pymatgen
data_TbLuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61601800
_cell_length_b 5.88403800
_cell_length_c 8.26636500
_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_TbLuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61601800
_cell_length_b 5.88403800
_cell_length_c 8.26636500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.09601144372799966,
5.561004313800001,
6.19977375
],
[
2.7119975562720002,
2.6189853138,
6.19977375
],
[
2.904020443728,
3.2650526861999998,
2.0665912500000005
],
[
5.520006556272,
0.3230336862,
2.0665912500000005
],
[
-1.8014670756903485e-16,
... | [
[
5.616018,
0,
3.4388192338269604e-16
],
[
-3.602934151380697e-16,
5.884038,
3.602934151380697e-16
],
[
0,
0,
8.266365
]
] | [
65,
65,
65,
65,
71,
71,
71,
71,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.987567 | 4.6812 | 0.066262 | 62 | 62 | [
"Lu",
"O",
"Tb"
] |
mp-1221395 | mp-1221395 | Na(NbS2)2 | # generated using pymatgen
data_Na(NbS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40984218
_cell_length_b 3.40984218
_cell_length_c 14.32019000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000345
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Na(NbS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40984218
_cell_length_b 3.40984218
_cell_length_c 14.32019000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.704921001093938,
0.9843366673685493,
14.31148332448
],
[
0,
0,
10.716385304789998
],
[
1.704921001093938,
0.9843366673685493,
3.6054801574400006
],
[
2.4388483816962147e-16,
1.9686733347370993,
12.29822213257
],
[
2.4388483816962147e-16,
1.... | [
[
3.4098420021878746,
0,
9.659296249114635e-16
],
[
-1.704921001093937,
2.9530100021056485,
2.0879261556673169e-16
],
[
0,
0,
14.32019
]
] | [
11,
41,
41,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.413707 | 0 | 0.041698 | 156 | 156 | [
"Na",
"Nb",
"S"
] |
mp-30820 | mp-30820 | Li2AlRh | # generated using pymatgen
data_Li2AlRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24896222
_cell_length_b 4.24896222
_cell_length_c 4.24896222
_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_Li2AlRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00894000
_cell_length_b 6.00894000
_cell_length_c 6.00894000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.679709222240325,
2.601947343840811,
6.37344333
],
[
2.4531394814935505,
1.7346315625605406,
4.24896222
],
[
0,
0,
0
],
[
1.226569740746775,
0.8673157812802711,
2.1244811100000005
]
] | [
[
3.679709222240325,
0,
2.1244811099999996
],
[
1.2265697407467744,
3.4692631251210813,
2.1244811099999996
],
[
0,
0,
4.24896222
]
] | [
3,
3,
13,
45
] | [
1,
1,
1
] | -0.490767 | 0 | 0.053719 | 216 | 216 | [
"Li",
"Al",
"Rh"
] |
mp-997034 | mp-997034 | BaCuO2 | # generated using pymatgen
data_BaCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56241291
_cell_length_b 8.56241291
_cell_length_c 4.09571100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 152.84104224
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02080600
_cell_length_b 16.64610400
_cell_length_c 4.09571100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5937074514858676,
1.02392775,
2.175514754734022
],
[
1.3146975487716097,
3.0717832499999997,
5.442837113964159
],
[
3.667748870771623,
1.02392775,
6.622037458214618
],
[
0.2406561294858544,
3.0717832499999997,
0.9963144104835623
],
[
0.68668330... | [
[
3.9084050002574773,
0,
-0.9440610413018212
],
[
6.586405625629746e-16,
4.095711,
2.507899683191302e-16
],
[
0,
0,
8.56241291
]
] | [
56,
56,
29,
29,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.991966 | 0 | 0 | 63 | 63 | [
"Ba",
"Cu",
"O"
] |
mp-1224448 | mp-1224448 | GeTe4Pb3 | # generated using pymatgen
data_GeTe4Pb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56376300
_cell_length_b 4.56376300
_cell_length_c 12.91662400
_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_GeTe4Pb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56376300
_cell_length_b 4.56376300
_cell_length_c 12.91662400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
0,
0,
3.06563154016
],
[
2.2818815,
2.2818815,
2.794498875008561e-16
],
[
0,
0,
9.85099245984
],
[
2.2818815,
2.2818815,
6.458312
],
[
2.2818815,
2.2818815,
9.726812036704
],
[
0,
0,
6.458312
... | [
[
4.563763,
0,
2.794498875008561e-16
],
[
-2.794498875008561e-16,
4.563763,
2.794498875008561e-16
],
[
0,
0,
12.916624
]
] | [
32,
52,
52,
52,
52,
82,
82,
82
] | [
1,
1,
1
] | -0.496362 | 1.1756 | 0.042003 | 123 | 123 | [
"Ge",
"Pb",
"Te"
] |
mp-11820 | mp-11820 | BaNa2 | # generated using pymatgen
data_BaNa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31183984
_cell_length_b 7.31183984
_cell_length_c 11.85739500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999852
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaNa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31183984
_cell_length_b 7.31183984
_cell_length_c 11.85739500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.65592000178363,
2.110746334208448,
6.656409545940002
],
[
7.656157188389576e-16,
4.2214926684168965,
0.7277120459400008
],
[
7.656157188389576e-16,
4.2214926684168965,
5.200985454060001
],
[
3.65592000178363,
2.110746334208448,
11.129682954060002
],
... | [
[
7.3118400035672595,
0,
2.0712756976794426e-15
],
[
-3.655920001783629,
6.332239002625344,
4.477210627967048e-16
],
[
0,
0,
11.857395
]
] | [
56,
56,
56,
56,
11,
11,
11,
11,
11,
11,
11,
11
] | [
1,
1,
1
] | -0.010782 | 0 | 0.003218 | 194 | 194 | [
"Ba",
"Na"
] |
mp-672254 | mp-672254 | CaPdPb | # generated using pymatgen
data_CaPdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03831749
_cell_length_b 8.03831749
_cell_length_c 3.86695000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999578
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaPdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03831749
_cell_length_b 8.03831749
_cell_length_c 3.86695000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9334750000000012,
4.183578052063671,
5.622927370043471
],
[
1.9334750000000027,
6.961387446047419,
0.8116203659214907
],
[
1.9334750000000012,
2.7778093939837483,
1.6037687285823978
],
[
1.933475,
0,
1.1839119849907145e-16
],
[
3.86695000000000... | [
[
3.86695,
0,
2.367823969981429e-16
],
[
2.665215007704017e-15,
6.96138744604742,
-4.019159257726321
],
[
0,
0,
8.03831749
]
] | [
20,
20,
20,
46,
46,
46,
82,
82,
82
] | [
1,
1,
1
] | -0.622545 | 0 | 0 | 189 | 189 | [
"Ca",
"Pd",
"Pb"
] |
mp-27714 | mp-27714 | H3OF | # generated using pymatgen
data_H3OF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18265400
_cell_length_b 6.28316100
_cell_length_c 6.43374500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H3... | # generated using pymatgen
data_H3OF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18265400
_cell_length_b 6.28316100
_cell_length_c 6.43374500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H3... | [
[
3.1369905000000005,
3.4247939820749997,
1.3133911380450003
],
[
1.0456634999999999,
2.858367017925,
5.120353861955
],
[
3.1369905,
5.999947517925,
4.5302636380450005
],
[
1.0456635,
0.28321348207499997,
1.903481361955
],
[
1.9020995503860003,
... | [
[
4.182654,
0,
2.561136916520437e-16
],
[
-3.8473265035887413e-16,
6.283161,
3.8473265035887413e-16
],
[
0,
0,
6.433745
]
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.538309 | 7.0664 | 0 | 62 | 62 | [
"F",
"H",
"O"
] |
mp-1206319 | mp-1206319 | RbCoBr3 | # generated using pymatgen
data_RbCoBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49246473
_cell_length_b 7.49246473
_cell_length_c 6.21832700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000642
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbCoBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49246473
_cell_length_b 7.49246473
_cell_length_c 6.21832700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5545817500000016,
4.325776248915346,
4.847038384086609e-7
],
[
4.663745250000001,
2.162888124457673,
3.74623260735192
],
[
0,
0,
0
],
[
3.1091635,
0,
1.903813564150391e-16
],
[
4.663745250000002,
5.449861650517866,
-1.9469650504534786
... | [
[
6.218327,
0,
3.807627128300782e-16
],
[
2.4842297317738387e-15,
6.488664373373019,
-3.746231637944242
],
[
0,
0,
7.49246473
]
] | [
37,
37,
27,
27,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.233262 | 0 | 0.016215 | 194 | 194 | [
"Br",
"Co",
"Rb"
] |
mp-771777 | mp-771777 | Li4Mn3O8 | # generated using pymatgen
data_Li4Mn3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07721717
_cell_length_b 6.07721717
_cell_length_c 6.07721757
_cell_angle_alpha 56.46020757
_cell_angle_beta 56.46020757
_cell_angle_gamma 56.46020210
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li4Mn3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74921435
_cell_length_b 5.74921435
_cell_length_c 15.27195896
_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,
0
],
[
2.458525830528317,
1.6945148099014848,
7.575083064021084
],
[
3.434031023323952,
2.3668721940713264,
5.758066673838622
],
[
4.409536216119586,
3.0392295782411685,
3.9410502836561565
],
[
0.9013437916019882,
2.3668721940713264,
... | [
[
5.065374463443928,
0,
2.719457888838621
],
[
1.8026875832039766,
4.733744388142654,
2.719457888838621
],
[
0,
0,
6.07721757
]
] | [
3,
3,
3,
3,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.082677 | 1.0202 | 0.038543 | 166 | 166 | [
"Li",
"Mn",
"O"
] |
mp-1039119 | mp-1039119 | MgAl3 | # generated using pymatgen
data_MgAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81844819
_cell_length_b 5.81844819
_cell_length_c 4.88193900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000218
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81844819
_cell_length_b 5.81844819
_cell_length_c 4.88193900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.6614542500000007,
1.6796412774843033,
2.9092241589072914
],
[
1.2204847500000013,
3.3592825549686056,
1.2781458246674345e-7
],
[
3.661454250000002,
4.222970896263809,
-1.4959519612135999
],
[
3.6614542500000007,
1.6319058723781987,
6.209104715988726e-8... | [
[
4.881939,
0,
2.9893254849913153e-16
],
[
1.929186606120623e-15,
5.038923832452909,
-2.909223903278127
],
[
0,
0,
5.81844819
]
] | [
12,
12,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | 0.017864 | 0 | 0.03433 | 194 | 194 | [
"Mg",
"Al"
] |
mp-11121 | mp-11121 | CsTbCdSe3 | # generated using pymatgen
data_CsTbCdSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47331189
_cell_length_b 8.47331189
_cell_length_c 11.23763900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.45998401
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_CsTbCdSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32036600
_cell_length_b 16.38665601
_cell_length_c 11.23763900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-9.735978067410049e-17,
4.188068769422271,
8.428229250000001
],
[
2.1601830008968794,
4.005259234987872,
2.80940975
],
[
0,
0,
5.6188195
],
[
0,
0,
0
],
[
4.3257832089961197e-16,
7.554985819586551,
2.80940975
],
[
2.16018300089688... | [
[
4.32036600179376,
0,
1.2238600817619213e-15
],
[
-2.16018300089688,
8.193328004410144,
5.188407142132855e-16
],
[
0,
0,
11.237639
]
] | [
55,
55,
65,
65,
48,
48,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.593607 | 2.0651 | 0 | 63 | 63 | [
"Cd",
"Cs",
"Se",
"Tb"
] |
mp-754165 | mp-754165 | ScGaO3 | # generated using pymatgen
data_ScGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32558021
_cell_length_b 3.32558021
_cell_length_c 11.86469000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000409
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32558021
_cell_length_b 3.32558021
_cell_length_c 11.86469000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
5.932345
],
[
1.6627900022057687,
0.9600123345103544,
8.8985175
],
[
-4.905631472934683e-17,
1.920024669020709,
2.9661725000000003
],
[
1.6627900022057687,
0.9600123345103544,
10.87333582705
],
[
0,
0,
8... | [
[
3.3255800044115364,
0,
9.420601436116949e-16
],
[
-1.6627900022057684,
2.880037003531063,
2.0363305797421413e-16
],
[
0,
0,
11.86469
]
] | [
21,
21,
31,
31,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.101253 | 2.7057 | 0.017611 | 194 | 194 | [
"Sc",
"Ga",
"O"
] |
mp-1206884 | mp-1206884 | KN2 | # generated using pymatgen
data_KN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16381900
_cell_length_b 4.45195062
_cell_length_c 4.45195062
_cell_angle_alpha 70.84967340
_cell_angle_beta 62.11879018
_cell_angle_gamma 62.11879018
_symmetry_Int_Tables_number 1
_chemical_formula_structural KN2... | # generated using pymatgen
data_KN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16381900
_cell_length_b 5.16100800
_cell_length_c 5.94189000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KN2... | [
[
0,
0,
0
],
[
2.4494736547033553,
1.4999015117195527,
4.273978440909955
],
[
2.8136660685915014,
2.3965234439740244,
3.5855928492018205
]
] | [
[
3.680478894800519,
0,
1.9471681410933546
],
[
1.582660828494338,
3.8964249556935773,
1.460452529018422
],
[
0,
0,
4.45195062
]
] | [
19,
7,
7
] | [
1,
1,
1
] | -0.330864 | 0 | 0.040549 | 71 | 71 | [
"K",
"N"
] |
mp-1185341 | mp-1185341 | LiEu2Cd | # generated using pymatgen
data_LiEu2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64116638
_cell_length_b 5.64116638
_cell_length_c 5.64116638
_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_LiEu2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97781400
_cell_length_b 7.97781400
_cell_length_c 7.97781400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
4.885393392054699,
3.454494796285829,
8.46174957
],
[
1.6284644640182337,
1.1514982654286112,
2.8205831900000025
],
[
3.2569289280364657,
2.3029965308572207,
5.641166380000001
]
] | [
[
4.8853933920546995,
0,
2.8205831900000002
],
[
1.6284644640182322,
4.605993061714437,
2.8205831900000002
],
[
0,
0,
5.64116638
]
] | [
3,
63,
63,
48
] | [
1,
1,
1
] | -0.149992 | 0 | 0.022103 | 225 | 225 | [
"Cd",
"Eu",
"Li"
] |
mp-1216137 | mp-1216137 | Y2Co17C | # generated using pymatgen
data_Y2Co17C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33219161
_cell_length_b 6.27876128
_cell_length_c 6.33219161
_cell_angle_alpha 83.43587556
_cell_angle_beta 83.44971913
_cell_angle_gamma 83.43587556
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y2Co17C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.45205584
_cell_length_b 8.42883400
_cell_length_c 6.27876128
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.81042758
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.42946835630671,
2.127262695277967,
2.6524681036107216
],
[
4.453654748215057,
4.1303861527095584,
5.119826288231421
],
[
0.67231434549711,
0.598569142905399,
0.7450523645570829
],
[
6.2108087590246575,
5.659079705082127,
7.02724202728506
],
[
1... | [
[
6.237601101382472,
0,
0.7177574181152143
],
[
0.6455220031392944,
6.257648847987526,
0.7223453637269291
],
[
0,
0,
6.33219161
]
] | [
39,
39,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
6
] | [
1,
1,
1
] | -0.069611 | 0 | 0.031261 | 12 | 12 | [
"C",
"Co",
"Y"
] |
mp-1215503 | mp-1215503 | ZnSnAs2 | # generated using pymatgen
data_ZnSnAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27257114
_cell_length_b 7.27257114
_cell_length_c 7.27257119
_cell_angle_alpha 33.64292982
_cell_angle_beta 33.64292982
_cell_angle_gamma 33.64293939
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZnSnAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20922543
_cell_length_b 4.20922543
_cell_length_c 20.56355732
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.7201462543707207,
2.278822687314208,
2.2400833053008506
],
[
0.6852967300223084,
0.4197871882274263,
5.005827849811329
],
[
5.803171977696307,
3.5548064664455974,
2.6226687724209885
],
[
2.975357607014106,
1.8225929719216312,
4.70360696196382
]
] | [
[
4.029116947343346,
0,
1.2181093963315037
],
[
1.83042381246229,
3.589335877587994,
1.2181093963315035
],
[
0,
0,
7.27257119
]
] | [
30,
50,
33,
33
] | [
1,
1,
1
] | -0.154018 | 0 | 0.038199 | 160 | 160 | [
"As",
"Sn",
"Zn"
] |
mp-11329 | mp-11329 | P2W | # generated using pymatgen
data_P2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55047631
_cell_length_b 4.55047631
_cell_length_c 7.54112814
_cell_angle_alpha 62.67054082
_cell_angle_beta 62.67054082
_cell_angle_gamma 40.95047147
_symmetry_Int_Tables_number 1
_chemical_formula_structural P2W... | # generated using pymatgen
data_P2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.52598599
_cell_length_b 3.18353600
_cell_length_c 7.54112814
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.34499371
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P2... | [
[
3.0356013810211575,
1.0684181598402627,
0.9917809321892155
],
[
1.5205530011677437,
3.1787859037962067,
7.271698826054053
],
[
2.148447052129341,
0.8427429719189392,
4.6690604294726015
],
[
2.4077073300595604,
3.40446109171753,
3.594419328770667
],
[... | [
[
3.0947479144599805,
0,
0.7466168974021048
],
[
1.4614064677289207,
4.247204063636469,
0.7296460962556719
],
[
0,
0,
6.787216764585493
]
] | [
15,
15,
15,
15,
74,
74
] | [
1,
1,
1
] | -0.362678 | 0 | 0.014421 | 12 | 12 | [
"P",
"W"
] |
mp-11269 | mp-11269 | BaSn3Pd | # generated using pymatgen
data_BaSn3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68174249
_cell_length_b 6.68174249
_cell_length_c 6.68174249
_cell_angle_alpha 136.35458104
_cell_angle_beta 136.35458104
_cell_angle_gamma 63.43262122
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_BaSn3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96768600
_cell_length_b 4.96768600
_cell_length_c 11.36780200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.00102614128892823,
0.0012062862896333754,
0.0025625901091306364
],
[
0.5984501354832144,
3.414163465608678,
1.4945138776575047
],
[
1.5974464195968419,
1.877887319392691,
3.989314569926958
],
[
3.274028966293094,
1.1381515983758952,
1.4945138772391784
... | [
[
4.611694470297105,
0,
-1.8466668128133517
],
[
-0.7394631913226521,
4.552023734465568,
-1.8466668119767
],
[
0,
0,
6.68174249
]
] | [
56,
50,
50,
50,
46
] | [
1,
1,
1
] | -0.646896 | 0 | 0 | 107 | 107 | [
"Ba",
"Sn",
"Pd"
] |
mp-12955 | mp-12955 | HoAgSe2 | # generated using pymatgen
data_HoAgSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26458600
_cell_length_b 6.82360700
_cell_length_c 13.78351300
_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_HoAgSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26458600
_cell_length_b 6.82360700
_cell_length_c 13.78351300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0726171546560006,
2.003165365348,
5.136053964599
],
[
0.9403241546559999,
1.408638134652,
8.647459035400999
],
[
1.1919688453439998,
5.414968865348,
1.755702535401
],
[
3.3242618453439996,
4.820441634652,
12.027810464599
],
[
0.0314982321959997... | [
[
4.264586,
0,
2.6113057972943073e-16
],
[
-4.178254235594737e-16,
6.823607,
4.178254235594737e-16
],
[
0,
0,
13.783513
]
] | [
67,
67,
67,
67,
47,
47,
47,
47,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.439221 | 1.6778 | 0 | 19 | 19 | [
"Ag",
"Ho",
"Se"
] |
mp-1518111 | mp-1518111 | BaSrGdBiO6 | # generated using pymatgen
data_BaSrGdBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16467271
_cell_length_b 6.16467271
_cell_length_c 6.16467271
_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_BaSrGdBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.71816375
_cell_length_b 8.71816375
_cell_length_c 8.71816375
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.338763172876659,
3.7750756426900933,
9.247009064999999
],
[
1.7795877242922202,
1.2583585475633663,
3.0823363550000007
],
[
3.559175448584439,
2.5167170951267295,
6.16467271
],
[
0,
0,
0
],
[
2.644533879287372,
3.8102156071368527,
4.580... | [
[
5.33876317287666,
0,
3.082336354999999
],
[
1.7795877242922185,
5.033434190253458,
3.0823363550000002
],
[
0,
0,
6.164672709999999
]
] | [
56,
38,
64,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.75183 | 1.6993 | 0.060379 | 216 | 216 | [
"Ba",
"Bi",
"Gd",
"O",
"Sr"
] |
mp-1102692 | mp-1102692 | YbIn4Ni | # generated using pymatgen
data_YbIn4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45399160
_cell_length_b 7.40475525
_cell_length_c 8.51335445
_cell_angle_alpha 89.92590825
_cell_angle_beta 104.52853577
_cell_angle_gamma 89.94079883
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbIn4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45399160
_cell_length_b 16.48325460
_cell_length_c 7.40475525
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7832788329834606,
1.8749471863476543,
5.37023281300544
],
[
0.5505835732294628,
5.572774154627591,
2.0369088052139097
],
[
0.30344024347695253,
1.8413306953478192,
1.1210868077292273
],
[
2.9501292632722,
3.3666767715546455,
2.404857031985571
],
[
... | [
[
4.311565510075457,
0,
-1.1173379189834756
],
[
0.010385201306148355,
7.404741776141733,
0.009575419455864405
],
[
0,
0,
8.51335445
]
] | [
70,
70,
49,
49,
49,
49,
49,
49,
49,
49,
28,
28
] | [
1,
1,
1
] | -0.316943 | 0 | 0 | 63 | 63 | [
"In",
"Ni",
"Yb"
] |
mp-1184111 | mp-1184111 | Dy2MgCd | # generated using pymatgen
data_Dy2MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33015819
_cell_length_b 5.33015819
_cell_length_c 5.33015819
_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_Dy2MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53798200
_cell_length_b 7.53798200
_cell_length_c 7.53798200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5386841329098937,
1.0880139844847285,
2.665079095
],
[
4.616052398729682,
3.264041953454187,
7.995237284999998
],
[
0,
0,
0
],
[
3.0773682658197887,
2.1760279689694575,
5.330158189999999
]
] | [
[
4.616052398729683,
0,
2.6650790949999994
],
[
1.5386841329098928,
4.352055937938916,
2.665079095
],
[
0,
0,
5.330158189999999
]
] | [
66,
66,
12,
48
] | [
1,
1,
1
] | -0.190697 | 0 | 0.008192 | 225 | 225 | [
"Cd",
"Dy",
"Mg"
] |
mp-611517 | mp-611517 | Xe | # generated using pymatgen
data_Xe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71037485
_cell_length_b 4.71037485
_cell_length_c 4.71037485
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Xe
_... | # generated using pymatgen
data_Xe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66147600
_cell_length_b 6.66147600
_cell_length_c 6.66147600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Xe
_... | [
[
0,
0,
0
]
] | [
[
4.079304281447315,
0,
2.3551874250000004
],
[
1.3597680938157717,
3.8460049599129507,
2.3551874250000004
],
[
0,
0,
4.71037485
]
] | [
54
] | [
1,
1,
1
] | 0.005781 | 6.3661 | 0.005781 | 225 | 225 | [
"Xe"
] |
mp-1520081 | mp-1520081 | Sr2PrSbO6 | # generated using pymatgen
data_Sr2PrSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08206249
_cell_length_b 6.08206249
_cell_length_c 6.08206249
_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_Sr2PrSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.60133526
_cell_length_b 8.60133526
_cell_length_c 8.60133526
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.267220623744439,
3.7244874210553283,
9.123093735000001
],
[
1.7557402079148128,
1.2414958070184428,
3.0410312450000014
],
[
0,
0,
0
],
[
3.511480415829627,
2.482991614036885,
6.082062490000001
],
[
2.696565783163008,
3.6354549397303044,
... | [
[
5.267220623744438,
0,
3.041031245000001
],
[
1.7557402079148128,
4.965983228073771,
3.0410312450000005
],
[
0,
0,
6.08206249
]
] | [
38,
38,
59,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.922046 | 3.3198 | 0.058838 | 225 | 225 | [
"O",
"Pr",
"Sb",
"Sr"
] |
mp-549237 | mp-549237 | Sr2Fe2S2OF2 | # generated using pymatgen
data_Sr2Fe2S2OF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09511821
_cell_length_b 4.09624526
_cell_length_c 18.22180288
_cell_angle_alpha 90.00234300
_cell_angle_beta 90.00367972
_cell_angle_gamma 89.99348081
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Sr2Fe2S2OF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09568173
_cell_length_b 4.09568173
_cell_length_c 18.22180288
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.000057332586952716254,
0.000008192490460121757,
5.9825458739387996
],
[
2.047849466102246,
2.048130807520899,
15.093232059069937
],
[
2.047677459952209,
2.048032497635378,
3.1281949836331626
],
[
4.095469593467502,
4.0961551126658176,
12.2388811687643
... | [
[
4.09511820155459,
0,
-0.00026300171665970495
],
[
0.0004660654759962839,
4.0962452300608785,
-0.00016750802106395133
],
[
0,
0,
18.22180288
]
] | [
38,
38,
38,
38,
26,
26,
26,
26,
16,
16,
16,
16,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.40252 | 1.5547 | 0.041535 | 139 | 139 | [
"F",
"Fe",
"O",
"S",
"Sr"
] |
mp-1222842 | mp-1222842 | LaGa3Pd | # generated using pymatgen
data_LaGa3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16281473
_cell_length_b 6.16281473
_cell_length_c 6.16281473
_cell_angle_alpha 138.77085581
_cell_angle_beta 138.77085581
_cell_angle_gamma 59.72442453
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LaGa3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33960400
_cell_length_b 4.33960400
_cell_length_c 10.68909799
_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
],
[
2.1573447116002478,
2.4876403557211186,
-0.42772139497539513
],
[
1.329656221997704,
1.533230391643632,
3.53476312600805
],
[
2.902619855802801,
1.0052176868411877,
1.5535208654686905
],
[
0.5843810777951507,
3.0156530605235634,
... | [
[
4.061739244806627,
0,
-1.5278864995789465
],
[
-0.5747383112086747,
4.020870747364751,
-1.5278864993883985
],
[
0,
0,
6.16281473
]
] | [
57,
31,
31,
31,
46
] | [
1,
1,
1
] | -0.708061 | 0 | 0 | 119 | 119 | [
"Ga",
"La",
"Pd"
] |
mp-30681 | mp-30681 | YGa6 | # generated using pymatgen
data_YGa6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98257700
_cell_length_b 5.98257700
_cell_length_c 7.61682100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YG... | # generated using pymatgen
data_YGa6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98257700
_cell_length_b 5.98257700
_cell_length_c 7.61682100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YG... | [
[
-1.8316359434256438e-16,
2.9912885,
1.8316359434256438e-16
],
[
2.9912885,
0,
1.8316359434256438e-16
],
[
0,
0,
1.220664116639
],
[
0,
0,
6.396156883361
],
[
2.9912885,
2.9912885,
6.396156883361
],
[
2.9912885,
2.9912885,
... | [
[
5.982577,
0,
3.6632718868512876e-16
],
[
-3.6632718868512876e-16,
5.982577,
3.6632718868512876e-16
],
[
0,
0,
7.616821
]
] | [
39,
39,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.3105 | 0 | 0 | 125 | 125 | [
"Ga",
"Y"
] |
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