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-760334 | mp-760334 | V3O5F | # generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51122979
_cell_length_b 5.51122979
_cell_length_c 7.26460533
_cell_angle_alpha 72.03566179
_cell_angle_beta 72.03566179
_cell_angle_gamma 70.80985531
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.98416400
_cell_length_b 6.38587600
_cell_length_c 7.26460533
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.23457045
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.181879912784296,
1.6754458498989182,
2.2577112486226874
],
[
4.28571799590247,
3.2909640846864403,
4.622829717097468
],
[
2.310109393052979,
1.7739121079601605,
6.041377511496799
],
[
4.4139474761711535,
3.389430342747683,
8.406495979971579
],
[
... | [
[
5.242550002713564,
0,
1.6998009492971338
],
[
1.353277386241885,
5.064876192646601,
1.699800949297134
],
[
0,
0,
7.26460533
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.58144 | 0.7907 | 0.025538 | 12 | 12 | [
"F",
"O",
"V"
] |
mp-996942 | mp-996942 | Ba6In2NF | # generated using pymatgen
data_Ba6In2NF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97057835
_cell_length_b 7.97057835
_cell_length_c 7.97057835
_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_Ba6In2NF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.27210000
_cell_length_b 11.27210000
_cell_length_c 11.27210000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
5.790482921338649,
1.5729454761404338,
10.0294106201184
],
[
3.413148190600356,
4.9350044946511185,
10.0294106201184
],
[
5.79048292133865,
1.5729454761404345,
5.911746079881599
],
[
6.979150286707794,
4.9350044946511185,
7.9705783499999985
],
[
... | [
[
6.902723333954255,
0,
3.9852891749999992
],
[
2.30090777798475,
6.507949970791556,
3.9852891750000006
],
[
0,
0,
7.970578349999999
]
] | [
56,
56,
56,
56,
56,
56,
49,
49,
7,
9
] | [
1,
1,
1
] | -0.934058 | 0 | 0.026403 | 225 | 225 | [
"Ba",
"F",
"In",
"N"
] |
mp-1091415 | mp-1091415 | Ge | # generated using pymatgen
data_Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08071624
_cell_length_b 4.08071624
_cell_length_c 13.24792600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000391
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge... | # generated using pymatgen
data_Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08071624
_cell_length_b 4.08071624
_cell_length_c 13.24792600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge... | [
[
0,
0,
7.859159876462
],
[
0,
0,
5.388766123538
],
[
0,
0,
1.235196876462
],
[
0,
0,
12.012729123538
],
[
2.0403579994155905,
1.1780013330317183,
8.68679755746
],
[
-2.2503169693696445e-16,
2.356002666063437,
4.56112844254
... | [
[
4.08071599883118,
0,
1.155972761081624e-15
],
[
-2.0403579994155905,
3.534003999095155,
2.498718040772311e-16
],
[
0,
0,
13.247926
]
] | [
32,
32,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | 0.013708 | 0 | 0.013708 | 194 | 194 | [
"Ge"
] |
mp-1187346 | mp-1187346 | TbHoIn2 | # generated using pymatgen
data_TbHoIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33255245
_cell_length_b 5.33255245
_cell_length_c 5.33255245
_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_TbHoIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54136800
_cell_length_b 7.54136800
_cell_length_c 7.54136800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.0787505924752976,
2.177005421521384,
5.33255245
],
[
4.618125888712947,
3.2655081322820756,
7.998828674999999
],
[
1.5393752962376486,
1.088502710760691,
2.666276224999999
]
] | [
[
4.618125888712948,
0,
2.6662762249999994
],
[
1.5393752962376477,
4.354010843042768,
2.666276225
],
[
0,
0,
5.332552449999999
]
] | [
65,
67,
49,
49
] | [
1,
1,
1
] | -0.456651 | 0 | 0 | 225 | 225 | [
"Ho",
"In",
"Tb"
] |
mp-1185028 | mp-1185028 | Li2CaAl | # generated using pymatgen
data_Li2CaAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93091863
_cell_length_b 4.93091863
_cell_length_c 4.93091863
_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_Li2CaAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97337200
_cell_length_b 6.97337200
_cell_length_c 6.97337200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.27030079757396,
3.0195586516708683,
7.396377944999999
],
[
1.4234335991913216,
1.006519550556955,
2.465459315000001
],
[
0,
0,
0
],
[
2.8468671983826406,
2.0130391011139115,
4.930918629999999
]
] | [
[
4.27030079757396,
0,
2.4654593150000004
],
[
1.42343359919132,
4.026078202227826,
2.465459315
],
[
0,
0,
4.930918629999999
]
] | [
3,
3,
20,
13
] | [
1,
1,
1
] | -0.113157 | 0 | 0.019565 | 225 | 225 | [
"Al",
"Ca",
"Li"
] |
mp-1227296 | mp-1227296 | BiSbPt2 | # generated using pymatgen
data_BiSbPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31589054
_cell_length_b 4.31589054
_cell_length_c 5.60111000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000823
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BiSbPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31589054
_cell_length_b 4.31589054
_cell_length_c 5.60111000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.1579450015593573,
1.245890334192401,
2.800555000000001
],
[
5.239492174035949e-16,
2.491780668384802,
1.4307251339600007
],
[
5.239492174035949e-16,
2.491780668384802,
4.170384866040001
]
] | [
[
4.315890003118715,
0,
1.2225921345319568e-15
],
[
-2.1579450015593578,
3.737671002577203,
2.642720767640671e-16
],
[
0,
0,
5.60111
]
] | [
83,
51,
78,
78
] | [
1,
1,
1
] | -0.379314 | 0 | 0.012913 | 187 | 187 | [
"Bi",
"Pt",
"Sb"
] |
mp-1024052 | mp-1024052 | Na2ZnSe2 | # generated using pymatgen
data_Na2ZnSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42540400
_cell_length_b 7.20490000
_cell_length_c 9.37792916
_cell_angle_alpha 87.14621052
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na2ZnSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20490000
_cell_length_b 7.42540400
_cell_length_c 9.37792916
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.85378948
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.828617944155417,
1.2802436052560004,
2.679498006826329
],
[
3.9653291787551703,
4.992945605256,
6.160360962296812
],
[
0.3673468044516413,
6.145160394744002,
6.339717692589098
],
[
3.230635569851888,
2.4324583947440006,
2.858854737118616
],
[
7... | [
[
7.195964748607058,
0,
-0.3587134605845734
],
[
-4.546748620487977e-16,
7.425404,
4.546748620487977e-16
],
[
0,
0,
9.37792916
]
] | [
11,
11,
11,
11,
11,
11,
11,
11,
30,
30,
30,
30,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.124432 | 1.7263 | 0.000004 | 14 | 14 | [
"Na",
"Se",
"Zn"
] |
mp-1226394 | mp-1226394 | Cr2CuSe3Br | # generated using pymatgen
data_Cr2CuSe3Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45435224
_cell_length_b 7.45435224
_cell_length_c 7.45435225
_cell_angle_alpha 59.96467454
_cell_angle_beta 59.96467454
_cell_angle_gamma 59.96467737
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cr2CuSe3Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45037184
_cell_length_b 7.45037184
_cell_length_c 18.26423245
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.303004597561765,
3.0418720837823296,
7.450372755953414
],
[
1.07632499367908,
3.04187208378233,
1.8615983154767066
],
[
3.2266796038826855,
1.2877275466902758e-16,
1.8615983154767064
],
[
4.303004597561765,
3.0418720837823296,
3.7231966309534137
],
... | [
[
6.453359207765372,
0,
3.7231966309534132
],
[
2.15264998735816,
6.08374416756466,
3.7231966309534132
],
[
0,
0,
7.45435225
]
] | [
24,
24,
24,
24,
29,
29,
34,
34,
34,
34,
34,
34,
35,
35
] | [
1,
1,
1
] | -0.739827 | 0 | 0.061415 | 166 | 166 | [
"Br",
"Cr",
"Cu",
"Se"
] |
mp-1078621 | mp-1078621 | TlInS2 | # generated using pymatgen
data_TlInS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59704077
_cell_length_b 6.59704077
_cell_length_c 6.59704077
_cell_angle_alpha 105.25583762
_cell_angle_beta 105.25583762
_cell_angle_gamma 118.27740683
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_TlInS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.00865799
_cell_length_b 8.00865799
_cell_length_c 6.76805599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.6629188558093843,
1.2923364471514052,
-0.8679380562837029
],
[
1.9887565674281529,
3.8770093414542153,
-2.6038141688511107
],
[
3.8452010966650207,
1.292336447151405,
1.5626442724543979
],
[
-1.1935256734274837,
3.8770093414542153,
1.5626442724107876
... | [
[
6.364564481711273,
0,
-1.735876112523797
],
[
-3.712889058473736,
5.169345788605621,
-1.7358761126110172
],
[
0,
0,
6.5970407699999996
]
] | [
81,
81,
49,
49,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.757584 | 1.2865 | 0.018492 | 140 | 140 | [
"In",
"S",
"Tl"
] |
mp-1214833 | mp-1214833 | AlBrO | # generated using pymatgen
data_AlBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03676100
_cell_length_b 5.65676500
_cell_length_c 9.17351800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | # generated using pymatgen
data_AlBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03676100
_cell_length_b 5.65676500
_cell_length_c 9.17351800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
4.991777687509,
0.525632260565,
0.7914360919320004
],
[
2.4733971875089997,
5.1311327394349995,
8.382081908068
],
[
4.991777687509,
3.354014760565,
8.382081908068
],
[
2.473397187509,
2.3027502394350003,
0.7914360919320003
],
[
0.4587381183580000... | [
[
5.036761,
0,
3.084126618360111e-16
],
[
-3.463769575389389e-16,
5.656765,
3.463769575389389e-16
],
[
0,
0,
9.173518
]
] | [
13,
13,
13,
13,
35,
35,
35,
35,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.583139 | 3.0144 | 0 | 29 | 29 | [
"Al",
"Br",
"O"
] |
mp-864756 | mp-864756 | Yb2MgIn | # generated using pymatgen
data_Yb2MgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45424836
_cell_length_b 5.45424836
_cell_length_c 5.45424836
_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_Yb2MgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71347200
_cell_length_b 7.71347200
_cell_length_c 7.71347200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.7235176383096125,
3.340031353102993,
8.18137254
],
[
1.5745058794365374,
1.113343784367664,
2.727124179999999
],
[
0,
0,
0
],
[
3.1490117588730753,
2.2266875687353287,
5.454248359999999
]
] | [
[
4.7235176383096125,
0,
2.7271241800000006
],
[
1.5745058794365376,
4.453375137470657,
2.7271241800000006
],
[
0,
0,
5.45424836
]
] | [
70,
70,
12,
49
] | [
1,
1,
1
] | -0.305073 | 0 | 0 | 225 | 225 | [
"Yb",
"Mg",
"In"
] |
mp-1105397 | mp-1105397 | MnFe4SiB2 | # generated using pymatgen
data_MnFe4SiB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53049600
_cell_length_b 5.53049600
_cell_length_c 6.45754465
_cell_angle_alpha 115.35463243
_cell_angle_beta 115.35463243
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_MnFe4SiB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53049600
_cell_length_b 5.53049600
_cell_length_c 10.27748800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.9377650524257415,
2.435070582444762,
-2.368267481328406
],
[
0,
0,
0
],
[
0.9389306823336987,
0.15852309491715397,
4.160019325150366
],
[
1.881404965339766,
3.385619864866734,
1.7917518437102713
],
[
3.2553065986967322,
0.9505492824219723,
... | [
[
4.997769016723849,
0,
-2.368267480985021
],
[
-1.122238911872366,
4.870141164889524,
-2.3682674816717917
],
[
0,
0,
6.457544649656615
]
] | [
25,
25,
26,
26,
26,
26,
26,
26,
26,
26,
14,
14,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.359262 | 0 | 0.016677 | 140 | 140 | [
"B",
"Fe",
"Mn",
"Si"
] |
mp-1221672 | mp-1221672 | MnAl12Fe | # generated using pymatgen
data_MnAl12Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96915402
_cell_length_b 4.96915402
_cell_length_c 8.73123900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 98.36287891
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnAl12Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49633200
_cell_length_b 7.52114600
_cell_length_c 8.73123900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2908980321313193,
2.6522934129625555,
2.1828097500000005
],
[
2.307608142822901,
4.759249405001091,
6.548429250000001
],
[
-0.1352614337017565,
1.9281397514247043,
2.182809749999999
],
[
1.9273101006486293,
0.14660945538724934,
2.182809749999999
],
... | [
[
4.96915402,
0,
3.0427292825316014e-16
],
[
-0.7227240120455708,
4.916315864231561,
3.0427292825316014e-16
],
[
0,
0,
8.731239
]
] | [
25,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
26
] | [
1,
1,
1
] | -0.188399 | 0 | 0 | 38 | 38 | [
"Al",
"Fe",
"Mn"
] |
mp-30801 | mp-30801 | NdZn5 | # generated using pymatgen
data_NdZn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39509000
_cell_length_b 5.39509000
_cell_length_c 4.26684100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000005
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdZn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39509000
_cell_length_b 5.39509000
_cell_length_c 4.26684100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.1334205,
8.381004854563672e-17,
2.697545
],
[
4.266841000000001,
3.11485666223289,
2.7182241384595316e-9
],
[
4.266841000000001,
1.5574283311164456,
2.6975450013591113
],
[
2.133420500000001,
2.3361424966746673,
1.348772502... | [
[
4.266841,
0,
2.612686586560346e-16
],
[
1.788816407800337e-15,
4.672284993349335,
-2.6975449959226636
],
[
0,
0,
5.39509
]
] | [
60,
30,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.30546 | 0 | 0.002752 | 191 | 191 | [
"Nd",
"Zn"
] |
mp-1100873 | mp-1100873 | YAgSe2 | # generated using pymatgen
data_YAgSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71920300
_cell_length_b 5.72338010
_cell_length_c 7.29562751
_cell_angle_alpha 113.04484790
_cell_angle_beta 112.83428199
_cell_angle_gamma 89.96446155
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YAgSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71920300
_cell_length_b 5.72338010
_cell_length_c 7.29562751
_cell_angle_alpha 113.04484790
_cell_angle_beta 112.83428199
_cell_angle_gamma 89.96446155
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.9261304621517603,
5.1759149944794975,
2.2523420856894805
],
[
3.691909010650801,
1.2934125965611925,
5.8810350736617325
],
[
2.196826148406327,
2.5714756059570285,
9.494579577779344
],
[
0.6344171959326522,
3.892711272569133,
5.928740785951205
],
... | [
[
5.2709954835072255,
0,
2.2194345153789614
],
[
-0.9395142493544018,
5.182169873516832,
2.2404258850385115
],
[
0,
0,
7.29562751
]
] | [
39,
39,
47,
47,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.408415 | 0.6779 | 0.040673 | 1 | 1 | [
"Ag",
"Se",
"Y"
] |
mp-1095601 | mp-1095601 | YbCo3 | # generated using pymatgen
data_YbCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.51512658
_cell_length_b 8.51512658
_cell_length_c 8.51512633
_cell_angle_alpha 34.00116115
_cell_angle_beta 34.00116115
_cell_angle_gamma 34.00115288
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YbCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97932855
_cell_length_b 4.97932855
_cell_length_c 24.04548335
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.940465224467252,
3.6436658408555638,
6.115700580594487
],
[
0.97958904182826,
0.6008443774883241,
5.311151668603394
],
[
0,
0,
0
],
[
5.282854839183305,
1.7711746909718473,
4.034651918225093
],
[
2.8876417645653887,
1.7711746909718478,
... | [
[
4.761741418928208,
0,
1.4558629595989436
],
[
2.158312847367303,
4.244510218343888,
1.4558629595989416
],
[
0,
0,
8.51512633
]
] | [
70,
70,
70,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.039844 | 0 | 0.008227 | 166 | 166 | [
"Co",
"Yb"
] |
mp-1113343 | mp-1113343 | Rb2LaCuCl6 | # generated using pymatgen
data_Rb2LaCuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52618154
_cell_length_b 7.52618154
_cell_length_c 7.52618154
_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_Rb2LaCuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.64362801
_cell_length_b 10.64362801
_cell_length_c 10.64362801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.1726214690444947,
1.5362753737128403,
3.7630907699999967
],
[
6.517864407133486,
4.608826121138525,
11.289272309999998
],
[
0,
0,
0
],
[
4.34524293808899,
3.0725507474256823,
7.526181539999997
],
[
3.3031798124053027,
4.546250552616453,
... | [
[
6.517864407133487,
0,
3.7630907699999985
],
[
2.1726214690444943,
6.1451014948513665,
3.76309077
],
[
0,
0,
7.526181539999999
]
] | [
37,
37,
57,
29,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.150024 | 2.1383 | 0.073231 | 225 | 225 | [
"Cl",
"Cu",
"La",
"Rb"
] |
mp-1112144 | mp-1112144 | Cs2NaPrI6 | # generated using pymatgen
data_Cs2NaPrI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.89891339
_cell_length_b 8.89891339
_cell_length_c 8.89891339
_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_Cs2NaPrI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.58496401
_cell_length_b 12.58496401
_cell_length_c 12.58496401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.568895020605833,
1.8164830892267403,
4.449456695
],
[
7.706685061817499,
5.4494492676802215,
13.348370085000003
],
[
5.137790041211667,
3.6329661784534824,
8.89891339
],
[
0,
0,
0
],
[
3.846401376563073,
5.4592655422944025,
6.6621626105... | [
[
7.706685061817501,
0,
4.449456695
],
[
2.568895020605831,
7.265932356906961,
4.449456695000001
],
[
0,
0,
8.89891339
]
] | [
55,
55,
11,
59,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.687184 | 3.1158 | 0 | 225 | 225 | [
"Cs",
"I",
"Na",
"Pr"
] |
mp-1018021 | mp-1018021 | NbCo3 | # generated using pymatgen
data_NbCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65422000
_cell_length_b 3.65422000
_cell_length_c 3.65422000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NbCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65422000
_cell_length_b 3.65422000
_cell_length_c 3.65422000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
0,
0,
0
],
[
1.8271099999999998,
1.82711,
2.237564413190121e-16
],
[
1.82711,
0,
1.8271100000000002
],
[
-1.1187822065950604e-16,
1.82711,
1.8271100000000002
]
] | [
[
3.65422,
0,
2.237564413190121e-16
],
[
-2.237564413190121e-16,
3.65422,
2.237564413190121e-16
],
[
0,
0,
3.65422
]
] | [
41,
27,
27,
27
] | [
1,
1,
1
] | -0.143817 | 0 | 0.015512 | 221 | 221 | [
"Co",
"Nb"
] |
mp-676762 | mp-676762 | Yb(CeS2)2 | # generated using pymatgen
data_Yb(CeS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38294864
_cell_length_b 7.38294864
_cell_length_c 7.38294864
_cell_angle_alpha 109.67949433
_cell_angle_beta 109.67949433
_cell_angle_gamma 109.05547147
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Yb(CeS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50316799
_cell_length_b 8.50316799
_cell_length_c 8.56877999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-1.7512881821898512,
3.017855683215144,
2.4862691783632385
],
[
2.60021537808278,
1.5089278416075727,
3.691474319912652
],
[
-1.7688942896647046,
4.507662391213866,
-1.1802100992373648
],
[
1.3154515108376013,
2.263391762411359,
0.024995042354614715
],... | [
[
6.9517189383554125,
0,
-2.4862691785379347
],
[
-3.5025763643797023,
6.035711366430288,
-2.4104102832735235
],
[
0,
0,
7.38294864
]
] | [
70,
70,
58,
58,
58,
58,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.355375 | 0 | 0.021675 | 122 | 122 | [
"Ce",
"S",
"Yb"
] |
mp-1101677 | mp-1101677 | NaV2O5 | # generated using pymatgen
data_NaV2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71284400
_cell_length_b 6.52949700
_cell_length_c 11.32932000
_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_NaV2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71284400
_cell_length_b 6.52949700
_cell_length_c 11.32932000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8564219999999998,
2.657257158114,
2.763831366681215e-16
],
[
-2.371063063948271e-16,
3.8722398418859996,
5.66466
],
[
-3.197051719830696e-17,
0.522118168611,
1.7132197703999998
],
[
1.8564219999999996,
6.007378831389,
3.9514402295999997
],
[
1.... | [
[
3.712844,
0,
2.273461260166728e-16
],
[
-3.9981638005461227e-16,
6.529497,
3.9981638005461227e-16
],
[
0,
0,
11.32932
]
] | [
11,
11,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.338443 | 0.6697 | 0.078902 | 59 | 59 | [
"Na",
"O",
"V"
] |
mp-12385 | mp-12385 | Ba2YTaO6 | # generated using pymatgen
data_Ba2YTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04146330
_cell_length_b 6.04146330
_cell_length_c 6.04146330
_cell_angle_alpha 120.17512956
_cell_angle_beta 120.17512956
_cell_angle_gamma 89.69693342
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ba2YTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02546400
_cell_length_b 6.02546400
_cell_length_c 8.56648600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.484932903958723,
1.2321055579044482,
0.015978114576963076
],
[
0.009192438889647355,
3.696316673713345,
0.01597811497480151
],
[
0,
0,
0
],
[
1.7470626714241853,
2.464211115808897,
-3.004753535224118
],
[
3.290456094764518,
1.17589690235284... | [
[
5.222803136493261,
0,
-3.0047535356219557
],
[
-1.7286777936448903,
4.928422231617793,
-3.0047535348262797
],
[
0,
0,
6.0414633
]
] | [
56,
56,
39,
73,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.572618 | 3.4657 | 0 | 87 | 87 | [
"Ba",
"Y",
"Ta",
"O"
] |
mp-1215352 | mp-1215352 | Zr5V5Si6 | # generated using pymatgen
data_Zr5V5Si6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13044192
_cell_length_b 7.72536795
_cell_length_c 7.56236512
_cell_angle_alpha 120.71561376
_cell_angle_beta 89.92819060
_cell_angle_gamma 90.14059119
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Zr5V5Si6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72536795
_cell_length_b 13.00292889
_cell_length_c 5.13044192
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.2899631646816683,
5.005875773438944,
4.828014922485348
],
[
1.293394912189929,
6.632632477304278,
2.0899384136968644
],
[
3.8571251141685488,
4.9249414145547386,
2.9308594397685828
],
[
3.8532622378037913,
1.603006394709752,
-0.8540105557893932
],
... | [
[
5.130437890584487,
0,
0.006430034859303812
],
[
0.014010849851021754,
6.6415853343349625,
-3.6164231658247457
],
[
0,
0,
7.56236512
]
] | [
40,
40,
40,
40,
40,
23,
23,
23,
23,
23,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.660612 | 0 | 0.076865 | 38 | 38 | [
"Si",
"V",
"Zr"
] |
mp-1023936 | mp-1023936 | WSe2 | # generated using pymatgen
data_WSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32561245
_cell_length_b 3.32561245
_cell_length_c 17.52708500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000904
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_WSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32561245
_cell_length_b 3.32561245
_cell_length_c 17.52708500
_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
],
[
1.6628059977948972,
0.9600216653395739,
15.84665819854
],
[
1.6628059977948972,
0.9600216653395739,
1.68042680146
]
] | [
[
3.3256119955897936,
0,
9.42069205974935e-16
],
[
-1.662805997794897,
2.8800649960187217,
2.0363503210485435e-16
],
[
0,
0,
17.527085
]
] | [
74,
34,
34
] | [
1,
1,
1
] | -0.870766 | 1.5378 | 0.001447 | 187 | 187 | [
"W",
"Se"
] |
mp-18807 | mp-18807 | V2Zn2O7 | # generated using pymatgen
data_V2Zn2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09547375
_cell_length_b 5.51410624
_cell_length_c 5.51410564
_cell_angle_alpha 101.14455161
_cell_angle_beta 101.47366089
_cell_angle_gamma 101.47366580
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_V2Zn2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00406532
_cell_length_b 8.51848146
_cell_length_c 5.09547375
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.25244938
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.21273611382835,
1.170917442894949,
0.07788661603102524
],
[
-0.554634213938679,
4.071764315555085,
3.356847844764243
],
[
2.074683997943125,
1.6571085073193943,
2.9275362630005297
],
[
1.5834152308535077,
3.5855837365046423,
0.5071905521017754
],
[... | [
[
4.993647083327216,
0,
-1.013578583098839
],
[
-1.3355465189840647,
5.2426870011370355,
-1.0657936618995547
],
[
0,
0,
5.51410564
]
] | [
23,
23,
30,
30,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.138217 | 2.3339 | 0.032292 | 12 | 12 | [
"V",
"Zn",
"O"
] |
mp-1102240 | mp-1102240 | SrF2 | # generated using pymatgen
data_SrF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06909400
_cell_length_b 4.42610200
_cell_length_c 12.25791000
_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_SrF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06909400
_cell_length_b 4.42610200
_cell_length_c 12.25791000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
1.0172734999999997,
1.9154000666020001,
7.804893228930001
],
[
1.0172735,
0.29765093339800003,
1.6759382289300002
],
[
3.0518205,
2.5107019333980003,
4.453016771070001
],
[
3.0518204999999994,
4.1284510666020005,
10.58197177107
],
[
1.01727349999... | [
[
4.069094,
0,
2.4916014712648497e-16
],
[
-2.7102058234998494e-16,
4.426102,
2.7102058234998494e-16
],
[
0,
0,
12.25791
]
] | [
38,
38,
38,
38,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.167986 | 6.3522 | 0.064573 | 62 | 62 | [
"F",
"Sr"
] |
mp-1113559 | mp-1113559 | Rb2CuSbCl6 | # generated using pymatgen
data_Rb2CuSbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36384396
_cell_length_b 7.36384396
_cell_length_c 7.36384396
_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_Rb2CuSbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.41404800
_cell_length_b 10.41404800
_cell_length_c 10.41404800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.1257586462881974,
1.503138353956323,
3.6819219799999994
],
[
6.377275938864599,
4.509415061868966,
11.04576594
],
[
4.251517292576399,
3.0062767079126447,
7.36384396
],
[
0,
0,
0
],
[
3.221153573685924,
4.463431053344734,
5.579201648606... | [
[
6.377275938864599,
0,
3.681921980000001
],
[
2.1257586462882,
6.012553415825287,
3.6819219800000007
],
[
0,
0,
7.36384396
]
] | [
37,
37,
29,
51,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.588268 | 0.9346 | 0 | 225 | 225 | [
"Cl",
"Cu",
"Rb",
"Sb"
] |
mp-979044 | mp-979044 | Tm2CuAu | # generated using pymatgen
data_Tm2CuAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93191848
_cell_length_b 4.93191848
_cell_length_c 4.93191848
_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_Tm2CuAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97478600
_cell_length_b 6.97478600
_cell_length_c 6.97478600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.271166693073936,
3.020170932250701,
7.39787772
],
[
1.423722231024645,
1.006723644083566,
2.4659592399999997
],
[
2.8474444620492907,
2.013447288167134,
4.931918479999999
],
[
0,
0,
0
]
] | [
[
4.271166693073936,
0,
2.46595924
],
[
1.4237222310246451,
4.026894576334268,
2.4659592400000006
],
[
0,
0,
4.93191848
]
] | [
69,
69,
29,
79
] | [
1,
1,
1
] | -0.585353 | 0 | 0.013914 | 225 | 225 | [
"Tm",
"Cu",
"Au"
] |
mp-1206801 | mp-1206801 | RbEuCl3 | # generated using pymatgen
data_RbEuCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65582500
_cell_length_b 5.65582500
_cell_length_c 5.65582500
_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_RbEuCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65582500
_cell_length_b 5.65582500
_cell_length_c 5.65582500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8279125,
2.8279125,
2.8279125000000005
],
[
0,
0,
0
],
[
2.8279125,
0,
1.7315969956968948e-16
],
[
-1.7315969956968948e-16,
2.8279125,
1.7315969956968948e-16
],
[
0,
0,
2.8279125
]
] | [
[
5.655825,
0,
3.4631939913937897e-16
],
[
-3.4631939913937897e-16,
5.655825,
3.4631939913937897e-16
],
[
0,
0,
5.655825
]
] | [
37,
63,
17,
17,
17
] | [
1,
1,
1
] | -2.547033 | 0.5872 | 0.03747 | 221 | 221 | [
"Cl",
"Eu",
"Rb"
] |
mp-863672 | mp-863672 | ErMgCd2 | # generated using pymatgen
data_ErMgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08189583
_cell_length_b 5.08189583
_cell_length_c 5.08189583
_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_ErMgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18688601
_cell_length_b 7.18688601
_cell_length_c 7.18688601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9340339254441368,
2.074675284912933,
5.081895829999999
],
[
0,
0,
0
],
[
4.401050888166204,
3.1120129273694,
7.622843744999999
],
[
1.4670169627220677,
1.037337642456466,
2.5409479149999976
]
] | [
[
4.401050888166205,
0,
2.5409479149999994
],
[
1.467016962722067,
4.1493505698258675,
2.540947915
],
[
0,
0,
5.081895829999999
]
] | [
68,
12,
48,
48
] | [
1,
1,
1
] | -0.287534 | 0 | 0 | 225 | 225 | [
"Er",
"Mg",
"Cd"
] |
mp-1217775 | mp-1217775 | Ta2Co3Si | # generated using pymatgen
data_Ta2Co3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85464174
_cell_length_b 4.85464174
_cell_length_c 7.56431700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999648
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ta2Co3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85464174
_cell_length_b 4.85464174
_cell_length_c 7.56431700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.427320999145074,
1.401414332850114,
4.232462291010002
],
[
-6.768924681292124e-16,
2.8028286657002277,
3.331854708990001
],
[
-6.768924681292124e-16,
2.8028286657002277,
0.45030379101000045
],
[
2.427320999145074,
1.401414332850114,
7.114013208990001
... | [
[
4.854641998290149,
0,
1.3752081537734178e-15
],
[
-2.4273209991450755,
4.204242998550343,
2.9726107339490686e-16
],
[
0,
0,
7.564317
]
] | [
73,
73,
73,
73,
27,
27,
27,
27,
27,
27,
14,
14
] | [
1,
1,
1
] | -0.485673 | 0 | 0 | 194 | 194 | [
"Co",
"Si",
"Ta"
] |
mp-10371 | mp-10371 | Cr2GaN | # generated using pymatgen
data_Cr2GaN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94012977
_cell_length_b 2.94012977
_cell_length_c 12.21434300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999473
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cr2GaN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94012977
_cell_length_b 2.94012977
_cell_length_c 12.21434300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.4581410168927295e-16,
1.6974846690903043,
5.129474414565
],
[
1.4700650020995198,
0.8487423345451519,
7.084868585434999
],
[
1.4700650020995198,
0.8487423345451519,
11.236645914564999
],
[
-1.4581410168927295e-16,
1.6974846690903043,
0.977697085435000... | [
[
2.9401300041990392,
0,
8.328710451465787e-16
],
[
-1.4700650020995198,
2.546227003635456,
1.800310255954172e-16
],
[
0,
0,
12.214343
]
] | [
24,
24,
24,
24,
31,
31,
7,
7
] | [
1,
1,
1
] | -0.39118 | 0 | 0.028805 | 194 | 194 | [
"Cr",
"Ga",
"N"
] |
mp-1094156 | mp-1094156 | LiMg2 | # generated using pymatgen
data_LiMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47308109
_cell_length_b 5.47308109
_cell_length_c 4.98241600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998902
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47308109
_cell_length_b 5.47308109
_cell_length_c 4.98241600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4912080000000003,
1.5799425951116584,
2.736540242224319
],
[
2.491208000000001,
3.1598851902233167,
-6.055513630064232e-7
],
[
4.982416000000001,
1.5955777070328834,
0.9212068109724909
],
[
4.982416000000001,
3.1442500783020915,
3.6577470591893455
],... | [
[
4.982416,
0,
3.0508499032102794e-16
],
[
1.814675629723773e-15,
4.739827785334975,
-2.7365414533270442
],
[
0,
0,
5.47308109
]
] | [
3,
3,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.031182 | 0 | 0.026181 | 189 | 189 | [
"Li",
"Mg"
] |
mp-22258 | mp-22258 | HfSiMo | # generated using pymatgen
data_HfSiMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50713200
_cell_length_b 6.94837200
_cell_length_c 8.20531000
_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_HfSiMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50713200
_cell_length_b 6.94837200
_cell_length_c 8.20531000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.876783,
0.302191646652,
2.72911072193
],
[
2.6303489999999994,
6.646180353348,
5.476199278070001
],
[
0.8767829999999998,
3.7763776466519996,
1.3735442780700002
],
[
2.630349,
3.171994353348,
6.831765721930001
],
[
0.8767829999999999,
1.786... | [
[
3.507132,
0,
2.1474989889936276e-16
],
[
-4.2546507645425466e-16,
6.948372,
4.2546507645425466e-16
],
[
0,
0,
8.20531
]
] | [
72,
72,
72,
72,
14,
14,
14,
14,
42,
42,
42,
42
] | [
1,
1,
1
] | -0.707566 | 0 | 0 | 62 | 62 | [
"Hf",
"Si",
"Mo"
] |
mp-22306 | mp-22306 | Eu2CuO4 | # generated using pymatgen
data_Eu2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69629925
_cell_length_b 6.69629925
_cell_length_c 6.69629925
_cell_angle_alpha 145.97649340
_cell_angle_beta 145.97649340
_cell_angle_gamma 48.88167936
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Eu2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91824400
_cell_length_b 3.91824400
_cell_length_c 12.19247401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.20016307999348,
2.416728610467999,
0.4948336150730298
],
[
1.1959049968530415,
1.3136198164478572,
3.9087610389319187
],
[
0,
0,
0
],
[
2.722417168575605,
0.9325871067289638,
2.2017973270993423
],
[
0.6736509082709161,
2.7977613201868916,
... | [
[
3.74680029872795,
0,
-1.1463522978037892
],
[
-0.3507322218814284,
3.7303484269158558,
-1.1463522981912646
],
[
0,
0,
6.69629925
]
] | [
63,
63,
29,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.582191 | 0 | 0 | 139 | 139 | [
"Eu",
"Cu",
"O"
] |
mp-971948 | mp-971948 | Zn3Co | # generated using pymatgen
data_Zn3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71714904
_cell_length_b 4.71714904
_cell_length_c 4.71714904
_cell_angle_alpha 134.64411141
_cell_angle_beta 134.64411141
_cell_angle_gamma 66.08367575
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zn3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63740200
_cell_length_b 3.63740200
_cell_length_c 7.90851400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
2.3706355124267495,
0.8261566492708223,
0.9561709505538436
],
[
0.3995425634812287,
2.4784699478124668,
0.9561709506713039
],
[
1.3850890379539889,
1.6523132985416447,
-1.4024035693874262
],
[
0,
0,
0
]
] | [
[
3.3561819868995095,
0,
-1.4024035695048864
],
[
-0.5860039109915315,
3.3046265970832884,
-1.4024035692699657
],
[
0,
0,
4.71714904
]
] | [
30,
30,
30,
27
] | [
1,
1,
1
] | -0.036882 | 0 | 0.050523 | 139 | 139 | [
"Zn",
"Co"
] |
mp-1213036 | mp-1213036 | ErGa3Os | # generated using pymatgen
data_ErGa3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40919000
_cell_length_b 6.40919000
_cell_length_c 6.40919000
_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_ErGa3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40919000
_cell_length_b 6.40919000
_cell_length_c 6.40919000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.204595,
0,
1.9622485046568062e-16
],
[
-1.9622485046568062e-16,
3.204595,
1.9622485046568062e-16
],
[
0,
0,
3.204595
],
[
1.8499742383599997,
1.84997423836,
1.8499742383600002
],
[
4.55921576164,
4.55921576164,
4.55921576164
],
[
... | [
[
6.40919,
0,
3.9244970093136123e-16
],
[
-3.9244970093136123e-16,
6.40919,
3.9244970093136123e-16
],
[
0,
0,
6.40919
]
] | [
68,
68,
68,
31,
31,
31,
31,
31,
31,
31,
31,
31,
76,
76,
76
] | [
1,
1,
1
] | -0.485418 | 0 | 0 | 221 | 221 | [
"Er",
"Ga",
"Os"
] |
mp-23162 | mp-23162 | ZrCl2 | # generated using pymatgen
data_ZrCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18200248
_cell_length_b 7.18200248
_cell_length_c 7.18200221
_cell_angle_alpha 27.52188241
_cell_angle_beta 27.52188241
_cell_angle_gamma 27.52188555
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | # generated using pymatgen
data_ZrCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41678578
_cell_length_b 3.41678578
_cell_length_c 20.71731525
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.878170410100341,
2.929069861917705,
1.6270443277771818
],
[
2.846846280955227,
1.7093727652058257,
2.739518396887907
],
[
3.6571191172067734,
2.195896511830365,
6.612945316776684
]
] | [
[
3.3187124708332245,
0,
0.8127552247856431
],
[
1.5598335873135931,
2.9292954176648647,
0.8127552247856431
],
[
0,
0,
7.18200221
]
] | [
40,
17,
17
] | [
1,
1,
1
] | -2.05371 | 0.8614 | 0 | 160 | 160 | [
"Zr",
"Cl"
] |
mp-571122 | mp-571122 | FeI2 | # generated using pymatgen
data_FeI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01087283
_cell_length_b 4.01087283
_cell_length_c 7.29005400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001367
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | # generated using pymatgen
data_FeI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01087283
_cell_length_b 4.01087283
_cell_length_c 7.29005400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | [
[
0,
0,
0
],
[
2.005436000632748,
1.157839333787932,
5.670007169742001
],
[
-2.224469497959882e-16,
2.3156786675758645,
1.620046830258001
]
] | [
[
4.010872001265496,
0,
1.1361875668328432e-15
],
[
-2.0054360006327476,
3.473518001363796,
2.4559512865232933e-16
],
[
0,
0,
7.290054
]
] | [
26,
53,
53
] | [
1,
1,
1
] | -0.353158 | 0.4522 | 0 | 164 | 164 | [
"Fe",
"I"
] |
mp-1223082 | mp-1223082 | La4Cu4SeS3O4 | # generated using pymatgen
data_La4Cu4SeS3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67732600
_cell_length_b 5.67732600
_cell_length_c 8.58967800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_La4Cu4SeS3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67732600
_cell_length_b 5.67732600
_cell_length_c 8.58967800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.838663,
2.838663,
7.331831322714
],
[
0,
0,
7.331754015612
],
[
-1.7381797784040115e-16,
2.838663,
1.2499355838480002
],
[
2.838663,
0,
1.2499355838480002
],
[
1.4110198947359998,
4.266306105264,
4.30368636834
],
[
4.26630610526... | [
[
5.677326,
0,
3.476359556808023e-16
],
[
-3.476359556808023e-16,
5.677326,
3.476359556808023e-16
],
[
0,
0,
8.589678
]
] | [
57,
57,
57,
57,
29,
29,
29,
29,
34,
16,
16,
16,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.341489 | 1.6143 | 0.003558 | 99 | 99 | [
"Cu",
"La",
"O",
"S",
"Se"
] |
mp-1174 | mp-1174 | MgSc | # generated using pymatgen
data_MgSc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59673100
_cell_length_b 3.59673100
_cell_length_c 3.59673100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | # generated using pymatgen
data_MgSc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59673100
_cell_length_b 3.59673100
_cell_length_c 3.59673100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | [
[
0,
0,
0
],
[
1.7983655,
1.7983655,
1.7983655000000003
]
] | [
[
3.596731,
0,
2.2023625532720295e-16
],
[
-2.2023625532720295e-16,
3.596731,
2.2023625532720295e-16
],
[
0,
0,
3.596731
]
] | [
12,
21
] | [
1,
1,
1
] | -0.040041 | 0 | 0 | 221 | 221 | [
"Mg",
"Sc"
] |
mp-754095 | mp-754095 | Li3Cu4F9 | # generated using pymatgen
data_Li3Cu4F9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22460100
_cell_length_b 5.25281284
_cell_length_c 8.09035910
_cell_angle_alpha 85.51634821
_cell_angle_beta 106.53366065
_cell_angle_gamma 119.66133538
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li3Cu4F9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22460100
_cell_length_b 5.25281284
_cell_length_c 8.09035910
_cell_angle_alpha 85.51634821
_cell_angle_beta 106.53366065
_cell_angle_gamma 119.66133538
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.1707368225926007,
0.015184087073474193,
0.08913983994570276
],
[
3.509493664842765,
0.8885421888895176,
5.487873606600657
],
[
5.705734321947607,
2.6620490209731846,
7.248263823168201
],
[
2.7494469448136662,
1.3734361781576467,
8.296284593104305
],
... | [
[
5.008577925464857,
0,
1.4868095956601672
],
[
2.589690231671392,
4.551584854159074,
0.4106367633862778
],
[
0,
0,
8.0903591
]
] | [
3,
3,
3,
29,
29,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.142131 | 0 | 0.064877 | 1 | 1 | [
"Cu",
"F",
"Li"
] |
mp-28479 | mp-28479 | Sc2CCl2 | # generated using pymatgen
data_Sc2CCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44898867
_cell_length_b 3.44898867
_cell_length_c 10.10001400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001287
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sc2CCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44898867
_cell_length_b 3.44898867
_cell_length_c 10.10001400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-4.977125378157671e-16,
1.9912746661773233,
3.818845593441999
],
[
1.7244939995341373,
0.9956373330886615,
6.281168406558
],
[
0,
0,
5.050007
],
[
-4.977125378157671e-16,
1.9912746661773233,
7.952609623404
],
[
1.7244939995341373,
0.995637333... | [
[
3.4489879990682746,
0,
9.770187833121192e-16
],
[
-1.724493999534138,
2.9869119992659847,
2.1118964675054933e-16
],
[
0,
0,
10.100014
]
] | [
21,
21,
6,
17,
17
] | [
1,
1,
1
] | -1.791307 | 0.882 | 0 | 164 | 164 | [
"Sc",
"C",
"Cl"
] |
mp-1227828 | mp-1227828 | BaNbNO2 | # generated using pymatgen
data_BaNbNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16900400
_cell_length_b 4.16900400
_cell_length_c 4.15120800
_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_BaNbNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16900400
_cell_length_b 4.16900400
_cell_length_c 4.15120800
_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
],
[
2.0756040000000002,
2.084502,
2.0845020000000005
],
[
4.151208,
2.084502,
2.0845020000000005
],
[
2.075604,
5.33256503123219e-33,
2.084502
],
[
2.075604,
2.084502,
2.5473302485068495e-16
]
] | [
[
4.151208,
0,
2.541881794897443e-16
],
[
-2.552778702116256e-16,
4.169004,
2.552778702116256e-16
],
[
0,
0,
4.169004
]
] | [
56,
41,
7,
8,
8
] | [
1,
1,
1
] | -2.449309 | 0 | 0.056736 | 123 | 123 | [
"Ba",
"N",
"Nb",
"O"
] |
mp-1186501 | mp-1186501 | Pm3Ga | # generated using pymatgen
data_Pm3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83225600
_cell_length_b 4.83225600
_cell_length_c 4.83225600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_Pm3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83225600
_cell_length_b 4.83225600
_cell_length_c 4.83225600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
-1.4794517107651482e-16,
2.416128,
2.416128
],
[
2.416128,
0,
2.416128
],
[
2.416128,
2.416128,
2.9589034215302964e-16
],
[
0,
0,
0
]
] | [
[
4.832256,
0,
2.9589034215302964e-16
],
[
-2.9589034215302964e-16,
4.832256,
2.9589034215302964e-16
],
[
0,
0,
4.832256
]
] | [
61,
61,
61,
31
] | [
1,
1,
1
] | -0.239914 | 0 | 0 | 221 | 221 | [
"Ga",
"Pm"
] |
mp-1170 | mp-1170 | SnS2 | # generated using pymatgen
data_SnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69992025
_cell_length_b 3.69992025
_cell_length_c 6.97795900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000446
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69992025
_cell_length_b 3.69992025
_cell_length_c 6.97795900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
0,
0,
0
],
[
1.8499600002888659,
1.0680750001594914,
5.500117997267001
],
[
1.5913492743629109e-16,
2.1361500003189833,
1.4778410027329993
]
] | [
[
3.6999200005777317,
0,
1.0481020340729437e-15
],
[
-1.8499600002888656,
3.2042250004784747,
2.2655477456314873e-16
],
[
0,
0,
6.977959
]
] | [
50,
16,
16
] | [
1,
1,
1
] | -0.710081 | 1.5615 | 0 | 164 | 164 | [
"Sn",
"S"
] |
mp-20642 | mp-20642 | NdMn12 | # generated using pymatgen
data_NdMn12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72366301
_cell_length_b 6.37099475
_cell_length_c 6.37099486
_cell_angle_alpha 82.10081178
_cell_angle_beta 68.24019633
_cell_angle_gamma 68.24020255
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdMn12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36795387
_cell_length_b 8.36795387
_cell_length_c 4.72366301
_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
],
[
2.704922377771056,
1.3794388366816461,
5.965415338933368
],
[
0,
0,
3.185497244018537
],
[
5.48385485140615,
2.958518501869443,
8.559917798685984
],
[
3.2903128425972588,
2.958518501869443,
7.684348547512086
],
[
2.19... | [
[
4.387084017617782,
0,
1.7511385023477959
],
[
2.193541667576736,
5.917037003738886,
0.8755696166022279
],
[
0,
0,
6.370994488037074
]
] | [
60,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | [
1,
1,
1
] | 0.051653 | 0 | 0.051653 | 139 | 139 | [
"Mn",
"Nd"
] |
mp-557686 | mp-557686 | ZrVF6 | # generated using pymatgen
data_ZrVF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86871475
_cell_length_b 5.86871475
_cell_length_c 5.86871475
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | # generated using pymatgen
data_ZrVF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.29961599
_cell_length_b 8.29961599
_cell_length_c 8.29961599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
0,
0,
0
],
[
3.388304040709628,
2.3958927639075562,
5.868714749999998
],
[
5.109637036079012,
3.613058997613401,
5.868714749999997
],
[
4.248970538394321,
1.1787265302017111,
4.377996647637748
],
[
1.6669710453402407,
1.1787265302017116,
... | [
[
5.082456061064441,
0,
2.9343573749999994
],
[
1.6941520203548124,
4.791785527815114,
2.934357374999999
],
[
0,
0,
5.868714749999999
]
] | [
40,
23,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.678859 | 2.416 | 0 | 225 | 225 | [
"Zr",
"V",
"F"
] |
mp-1039529 | mp-1039529 | CaMg2 | # generated using pymatgen
data_CaMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32002686
_cell_length_b 6.32002686
_cell_length_c 6.32002643
_cell_angle_alpha 58.04557824
_cell_angle_beta 58.04557824
_cell_angle_gamma 58.04557484
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CaMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13241606
_cell_length_b 6.13241606
_cell_length_c 15.70557412
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.319704587293988,
4.404762246196926,
7.569718185247672
],
[
0.898459294722336,
0.6262159134929137,
4.700682414239531
],
[
0.9279073259585293,
2.5154890798449197,
1.4875935423718005
],
[
4.536989266966692,
5.030978159689839,
4.462780627115402
],
[
... | [
[
5.362349230099266,
0,
2.975187084743601
],
[
1.8558146519170586,
5.030978159689839,
2.975187084743601
],
[
0,
0,
6.32002643
]
] | [
20,
20,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.099055 | 0 | 0.007027 | 166 | 166 | [
"Ca",
"Mg"
] |
mp-1187939 | mp-1187939 | ZnSnRh2 | # generated using pymatgen
data_ZnSnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44286787
_cell_length_b 4.44286787
_cell_length_c 4.44286787
_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_ZnSnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28316400
_cell_length_b 6.28316400
_cell_length_c 6.28316400
_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
],
[
2.565090960718439,
1.8137932126843228,
4.442867869999999
],
[
3.8476364410776576,
2.720689819026485,
6.664301805
],
[
1.2825454803592191,
0.9068966063421614,
2.2214339349999985
]
] | [
[
3.8476364410776585,
0,
2.2214339350000003
],
[
1.2825454803592182,
3.6275864253686474,
2.2214339350000007
],
[
0,
0,
4.442867869999999
]
] | [
30,
50,
45,
45
] | [
1,
1,
1
] | -0.486264 | 0 | 0 | 225 | 225 | [
"Rh",
"Sn",
"Zn"
] |
mp-1223029 | mp-1223029 | LaThPb6 | # generated using pymatgen
data_LaThPb6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91613300
_cell_length_b 4.91613300
_cell_length_c 10.10591800
_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_LaThPb6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91613300
_cell_length_b 4.91613300
_cell_length_c 10.10591800
_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,
5.052959
],
[
2.4580665,
2.4580665,
3.0102632713163376e-16
],
[
2.4580665,
2.4580665,
5.052959
],
[
2.4580665,
0,
2.543447336322
],
[
2.4580665,
0,
7.562470663678001
],
[
-1.5051316356581688e-16,... | [
[
4.916133,
0,
3.0102632713163376e-16
],
[
-3.0102632713163376e-16,
4.916133,
3.0102632713163376e-16
],
[
0,
0,
10.105918
]
] | [
57,
90,
82,
82,
82,
82,
82,
82
] | [
1,
1,
1
] | -0.339613 | 0 | 0.002415 | 123 | 123 | [
"La",
"Pb",
"Th"
] |
mp-15686 | mp-15686 | Li2CuAs | # generated using pymatgen
data_Li2CuAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19361824
_cell_length_b 4.19361824
_cell_length_c 7.93208000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000380
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2CuAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19361824
_cell_length_b 4.19361824
_cell_length_c 7.93208000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
8.834547901616697e-17,
2.4211866660977384,
4.64455805528
],
[
2.096808999565616,
1.2105933330488692,
0.6785180552800008
],
[
8.834547901616697e-17,
2.4211866660977384,
7.25356194472
],
[
2.096808999565616,
1.2105933330488692,
3.2875219447200013
],
[
... | [
[
4.193617999131232,
0,
1.1879552947977342e-15
],
[
-2.0968089995656163,
3.6317799991466084,
2.5678505772309783e-16
],
[
0,
0,
7.93208
]
] | [
3,
3,
3,
3,
29,
29,
33,
33
] | [
1,
1,
1
] | -0.518854 | 0 | 0 | 194 | 194 | [
"Li",
"Cu",
"As"
] |
mp-865666 | mp-865666 | Li2TlAg | # generated using pymatgen
data_Li2TlAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68497982
_cell_length_b 4.68497982
_cell_length_c 4.68497982
_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_Li2TlAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62556200
_cell_length_b 6.62556200
_cell_length_c 6.62556200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.057311540337446,
2.8689525035590444,
7.02746973
],
[
1.3524371801124817,
0.9563175011863478,
2.3424899099999994
],
[
0,
0,
0
],
[
2.7048743602249643,
1.9126350023726957,
4.684979819999999
]
] | [
[
4.057311540337446,
0,
2.3424899100000003
],
[
1.3524371801124813,
3.825270004745393,
2.3424899100000003
],
[
0,
0,
4.684979819999999
]
] | [
3,
3,
81,
47
] | [
1,
1,
1
] | -0.224385 | 0 | 0.001291 | 225 | 225 | [
"Li",
"Tl",
"Ag"
] |
mp-998608 | mp-998608 | TlAgBr3 | # generated using pymatgen
data_TlAgBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61296219
_cell_length_b 7.61296219
_cell_length_c 7.61296313
_cell_angle_alpha 60.58479749
_cell_angle_beta 60.58479749
_cell_angle_gamma 60.58480322
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TlAgBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68015591
_cell_length_b 7.68015591
_cell_length_c 18.56503164
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
6.400975020686352,
4.546370303998981,
10.95729440661968
],
[
1.9931000222795883,
1.4156235143720368,
3.4118214264826148
],
[
8.794151409321334,
6.246152919984718,
15.053973142671456
],
[
4.3862764109145695,
3.1154061303577727,
7.508500162534393
],
[
... | [
[
6.631525955909466,
0,
3.738991415137064
],
[
2.18422404090406,
6.26149357925389,
3.7389914151370633
],
[
0,
0,
7.61296313
]
] | [
81,
81,
47,
47,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -0.824385 | 0 | 0.036618 | 161 | 161 | [
"Ag",
"Br",
"Tl"
] |
mp-4344 | mp-4344 | HoTaO4 | # generated using pymatgen
data_HoTaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53921492
_cell_length_b 6.53921492
_cell_length_c 5.09102731
_cell_angle_alpha 69.48821896
_cell_angle_beta 69.48821896
_cell_angle_gamma 115.06646841
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoTaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02063600
_cell_length_b 11.03431000
_cell_length_c 5.09102731
_cell_angle_alpha 90.00000000
_cell_angle_beta 130.74884529
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.09156913558035164,
1.7657761754557297,
3.877056532872041
],
[
3.391359597376051,
3.0253679717582975,
-1.106591414572574
],
[
1.9361281925540619,
4.303166115820278,
2.2682481611554386
],
[
1.5468005404023413,
0.4879780313937486,
0.5022169571440278
],
... | [
[
4.768256995802922,
0,
-1.78389581902709
],
[
-1.28532826284652,
4.791144147214027,
-1.9848539826734433
],
[
0,
0,
6.53921492
]
] | [
67,
67,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.735923 | 4.0918 | 0.004399 | 15 | 15 | [
"Ho",
"O",
"Ta"
] |
mp-1215395 | mp-1215395 | Zr3TiFe8 | # generated using pymatgen
data_Zr3TiFe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56428310
_cell_length_b 8.56428310
_cell_length_c 8.56428341
_cell_angle_alpha 33.59055455
_cell_angle_beta 33.59055455
_cell_angle_gamma 33.59056397
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zr3TiFe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94934937
_cell_length_b 4.94934937
_cell_length_c 24.22053570
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.585088496307088,
1.5832280501826104,
8.563787401776592
],
[
6.882572769005999,
4.215206667346082,
2.8898716547532106
],
[
3.4546524702016375,
2.11578934426009,
5.682793719324383
],
[
6.029314110276687,
3.692631504255433,
5.716843423474277
],
[
... | [
[
4.73822586190913,
0,
1.4301288911743038
],
[
2.1532851969401956,
4.22068089046101,
1.4301288911743038
],
[
0,
0,
8.56428341
]
] | [
40,
40,
40,
22,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.279298 | 0 | 0.001885 | 160 | 160 | [
"Fe",
"Ti",
"Zr"
] |
mp-1112988 | mp-1112988 | Cs2NaGaCl6 | # generated using pymatgen
data_Cs2NaGaCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44602108
_cell_length_b 7.44602108
_cell_length_c 7.44602108
_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_Cs2NaGaCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.53026400
_cell_length_b 10.53026400
_cell_length_c 10.53026400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.1494811374648144,
1.5199126883339444,
3.723010540000001
],
[
6.448443412394443,
4.559738065001831,
11.16903162
],
[
4.29896227492963,
3.0398253766678875,
7.446021080000001
],
[
0,
0,
0
],
[
3.134751703331386,
4.686267756480256,
5.429549... | [
[
6.448443412394443,
0,
3.7230105399999998
],
[
2.149481137464813,
6.079650753335775,
3.7230105399999993
],
[
0,
0,
7.44602108
]
] | [
55,
55,
11,
31,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.983859 | 2.8457 | 0.053465 | 225 | 225 | [
"Cl",
"Cs",
"Ga",
"Na"
] |
mp-1037 | mp-1037 | PrPt5 | # generated using pymatgen
data_PrPt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44512202
_cell_length_b 5.44512202
_cell_length_c 4.43578000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000022
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrPt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44512202
_cell_length_b 5.44512202
_cell_length_c 4.43578000
_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
],
[
1.2036034734255808e-15,
3.143742657048103,
1.2071105495815914e-8
],
[
6.018017367127904e-16,
1.5718713285240515,
2.7225610160355527
],
[
2.217890000000001,
2.357806992786077,
1.3612805140533297
],
[
2.217890000000001,
2.357806992... | [
[
4.43578,
0,
2.7161318893609234e-16
],
[
1.805405210138371e-15,
4.715613985572154,
-2.7225609918933413
],
[
0,
0,
5.44512202
]
] | [
59,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.695798 | 0 | 0 | 191 | 191 | [
"Pr",
"Pt"
] |
mp-1184001 | mp-1184001 | GaCu3 | # generated using pymatgen
data_GaCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61371779
_cell_length_b 4.61371779
_cell_length_c 4.61371818
_cell_angle_alpha 133.84688004
_cell_angle_beta 133.84689354
_cell_angle_gamma 67.32724759
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GaCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61679250
_cell_length_b 3.61679250
_cell_length_c 7.68005200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | [
[
0,
0,
0
],
[
2.3445400994302887,
0.8180266715446125,
0.8892188119354858
],
[
0.37885313288486844,
2.454080014633838,
0.8892184183902816
],
[
1.3616966161575788,
1.6360533430892252,
-1.4176402798371164
]
] | [
[
3.3273835827029994,
0,
-1.4176398862919124
],
[
-0.6039903503878419,
3.2721066861784505,
-1.4176406733823204
],
[
0,
0,
4.61371779
]
] | [
31,
29,
29,
29
] | [
1,
1,
1
] | -0.091013 | 0 | 0.003673 | 139 | 139 | [
"Cu",
"Ga"
] |
mp-1184108 | mp-1184108 | Er2TlZn | # generated using pymatgen
data_Er2TlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16467399
_cell_length_b 5.16467399
_cell_length_c 5.16467399
_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_Er2TlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30395200
_cell_length_b 7.30395200
_cell_length_c 7.30395200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.472738877604739,
3.1627039908310173,
7.747010985000001
],
[
1.4909129592015793,
1.0542346636103388,
2.5823369950000004
],
[
2.9818259184031595,
2.1084693272206776,
5.164673990000001
],
[
0,
0,
0
]
] | [
[
4.472738877604738,
0,
2.582336995000001
],
[
1.4909129592015795,
4.216938654441357,
2.5823369950000004
],
[
0,
0,
5.16467399
]
] | [
68,
68,
81,
30
] | [
1,
1,
1
] | -0.319044 | 0 | 0.011835 | 225 | 225 | [
"Er",
"Tl",
"Zn"
] |
mp-1183791 | mp-1183791 | DyLuAg2 | # generated using pymatgen
data_DyLuAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10344420
_cell_length_b 5.10344420
_cell_length_c 5.10344420
_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_DyLuAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21736000
_cell_length_b 7.21736000
_cell_length_c 7.21736000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9464748826642335,
2.0834723701277165,
5.103444199999999
],
[
0,
0,
0
],
[
4.41971232399635,
3.1252085551915747,
7.655166299999999
],
[
1.4732374413321165,
1.0417361850638573,
2.551722099999999
]
] | [
[
4.41971232399635,
0,
2.5517221
],
[
1.473237441332117,
4.166944740255433,
2.5517221
],
[
0,
0,
5.103444199999999
]
] | [
66,
71,
47,
47
] | [
1,
1,
1
] | -0.338333 | 0 | 0 | 225 | 225 | [
"Ag",
"Dy",
"Lu"
] |
mp-1212423 | mp-1212423 | Ho12In3Fe2 | # generated using pymatgen
data_Ho12In3Fe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41018458
_cell_length_b 8.41018458
_cell_length_c 8.41018458
_cell_angle_alpha 110.32462477
_cell_angle_beta 110.32462477
_cell_angle_gamma 107.77757231
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ho12In3Fe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.60869600
_cell_length_b 9.60869600
_cell_length_c 9.91316000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.0289035758059217,
6.622927118377191,
-2.9151162145266207
],
[
1.7914091742392413,
0.27657337685174704,
5.836298865072085
],
[
0.10205243406564343,
3.1430260535985712,
-0.14662831136763646
],
[
1.1097305641440625,
1.4332263383734134,
2.5738857147491814
... | [
[
7.886564308983968,
0,
-2.9211826512666996
],
[
-4.066251558938805,
6.8995004952289385,
-2.5678192781878364
],
[
0,
0,
8.41018458
]
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
49,
49,
49,
26,
26
] | [
1,
1,
1
] | -0.215801 | 0 | 0 | 139 | 139 | [
"Fe",
"Ho",
"In"
] |
mp-1094643 | mp-1094643 | MgGa | # generated using pymatgen
data_MgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82796374
_cell_length_b 5.82796374
_cell_length_c 6.80903495
_cell_angle_alpha 75.75324344
_cell_angle_beta 75.75324344
_cell_angle_gamma 32.10542719
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | # generated using pymatgen
data_MgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.20143601
_cell_length_b 3.22311600
_cell_length_c 6.80903495
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.83781014
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.598148462993925e-16,
0.0827902741579515,
0.14040841896500378
],
[
1.075096879063388e-17,
0.550036665795918,
3.878833860075053
],
[
8.122395739233153e-16,
3.5677020955502807,
3.588322373972877
],
[
1.586158747787925e-16,
4.104193033779944,
0.76364103750... | [
[
3.2231160028770245,
0,
1.9735893481019796e-16
],
[
-1.611558001438512,
5.4139598586156845,
-1.434252701601899
],
[
0,
0,
6.80903495
]
] | [
12,
12,
12,
31,
31,
31
] | [
1,
1,
1
] | -0.072518 | 0 | 0.0758 | 8 | 8 | [
"Ga",
"Mg"
] |
mp-22724 | mp-22724 | CeZrF7 | # generated using pymatgen
data_CeZrF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91083600
_cell_length_b 6.36407700
_cell_length_c 8.56427821
_cell_angle_alpha 77.63500111
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeZrF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36407700
_cell_length_b 5.91083600
_cell_length_c 8.56427821
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.36499889
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.484042941304,
0.980452475231621,
1.384979860066996
],
[
1.5286249413039998,
5.235998778146988,
5.8165034731094485
],
[
1.4659996338839996,
4.282824091015192,
1.4279777813972716
],
[
4.421417633883999,
1.9336271623634163,
5.773505551779173
],
[
... | [
[
5.910836,
0,
3.6193431938424723e-16
],
[
-3.806478564752832e-16,
6.216451253378608,
-1.362794876823556
],
[
0,
0,
8.56427821
]
] | [
58,
58,
40,
40,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.179059 | 0.0713 | 0 | 4 | 4 | [
"Ce",
"F",
"Zr"
] |
mp-569759 | mp-569759 | Zn5(BRh2)4 | # generated using pymatgen
data_Zn5(BRh2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.57790097
_cell_length_b 9.57790097
_cell_length_c 2.86837300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 127.19016509
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Zn5(BRh2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.51881600
_cell_length_b 17.15734600
_cell_length_c 2.86837300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.4341865000000023,
6.116034441502047,
2.740115883309356
],
[
1.4341865000000005,
1.5140441187991207,
3.049364935793461
],
[
1.434186500000002,
4.93219723255708,
-2.448891611842202
],
[
1.4341865,
0,
8.781859533026728e-17
],
[
1.4341865000000011,... | [
[
2.868373,
0,
1.7563719066053455e-16
],
[
2.9212279946322657e-15,
7.630078560301169,
-3.788420150897182
],
[
0,
0,
9.57790097
]
] | [
30,
30,
30,
30,
30,
5,
5,
5,
5,
45,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.421901 | 0 | 0.005522 | 65 | 65 | [
"B",
"Rh",
"Zn"
] |
mp-1218003 | mp-1218003 | TaAl2Ni9 | # generated using pymatgen
data_TaAl2Ni9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60612900
_cell_length_b 3.60612900
_cell_length_c 10.64952100
_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_TaAl2Ni9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60612900
_cell_length_b 3.60612900
_cell_length_c 10.64952100
_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,
3.6244366780979997
],
[
0,
0,
7.025084321902
],
[
1.8030645,
1.8030645,
2.208117168581223e-16
],
[
1.8030645,
1.8030645,
3.5741496399360004
],
[
1.8030645,
1.8030645,
7.075371360064
],
[
1.803064... | [
[
3.606129,
0,
2.208117168581223e-16
],
[
-2.208117168581223e-16,
3.606129,
2.208117168581223e-16
],
[
0,
0,
10.649521
]
] | [
73,
13,
13,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.437734 | 0 | 0 | 123 | 123 | [
"Al",
"Ni",
"Ta"
] |
mp-2165 | mp-2165 | SmZn | # generated using pymatgen
data_SmZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63800800
_cell_length_b 3.63800800
_cell_length_c 3.63800800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm... | # generated using pymatgen
data_SmZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63800800
_cell_length_b 3.63800800
_cell_length_c 3.63800800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm... | [
[
0,
0,
0
],
[
1.8190039999999998,
1.819004,
1.8190040000000003
]
] | [
[
3.638008,
0,
2.227637426236232e-16
],
[
-2.227637426236232e-16,
3.638008,
2.227637426236232e-16
],
[
0,
0,
3.638008
]
] | [
62,
30
] | [
1,
1,
1
] | -0.329687 | 0 | 0 | 221 | 221 | [
"Sm",
"Zn"
] |
mp-972808 | mp-972808 | SiO2 | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.26390000
_cell_length_b 5.02236800
_cell_length_c 5.09856993
_cell_angle_alpha 61.62754332
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si... | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02236800
_cell_length_b 8.26390000
_cell_length_c 5.09856993
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.37245668
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
0.5089387574040877,
2.903925042411919,
0.5117420074999994
],
[
-0.3846717925111084,
3.1136733490420396,
3.6075890172000005
],
[
2.0905822446877687,
1.5821899534199633,
4.6436920075
],
[
2.9841927946029636,
1.3724416467898437,
7.7395390172
],
[
1.... | [
[
5.022368,
0,
3.075313447670047e-16
],
[
-2.422846997908145,
4.486114995831883,
3.1219736725017224e-16
],
[
0,
0,
8.2639
]
] | [
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.262443 | 5.5678 | 0.004736 | 4 | 4 | [
"Si",
"O"
] |
mp-10342 | mp-10342 | Tm6ReO12 | # generated using pymatgen
data_Tm6ReO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38700862
_cell_length_b 6.38700862
_cell_length_c 6.38700861
_cell_angle_alpha 98.81782821
_cell_angle_beta 98.81782821
_cell_angle_gamma 98.81782828
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tm6ReO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.70023799
_cell_length_b 9.70023799
_cell_length_c 9.21200632
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.5453902227431175,
1.9706489506885205,
3.4445170486854737
],
[
1.3066994592914005,
3.786558163721354,
0.010922630535421493
],
[
3.685764235980649,
0.8931565987916329,
1.2895808610124575
],
[
4.6234498638126595,
4.236569054674136,
0.9843199598355464
],... | [
[
6.311518843095108,
0,
-0.9790858007394897
],
[
-1.1426787565393306,
6.207218005362655,
-0.9790858007394897
],
[
0,
0,
6.38700861
]
] | [
69,
69,
69,
69,
69,
69,
75,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.683577 | 0.0682 | 0 | 148 | 148 | [
"O",
"Re",
"Tm"
] |
mp-1113029 | mp-1113029 | Cs2KTlCl6 | # generated using pymatgen
data_Cs2KTlCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98385640
_cell_length_b 7.98385640
_cell_length_c 7.98385640
_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_Cs2KTlCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.29087800
_cell_length_b 11.29087800
_cell_length_c 11.29087800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.3047408208556566,
1.629697863304483,
3.991928199999998
],
[
6.914222462566973,
4.889093589913456,
11.975784599999997
],
[
4.609481641711315,
3.2593957266089695,
7.983856399999999
],
[
0,
0,
0
],
[
3.37626092328787,
5.003433192002899,
5.... | [
[
6.914222462566975,
0,
3.991928199999999
],
[
2.3047408208556566,
6.518791453217943,
3.9919281999999985
],
[
0,
0,
7.983856399999999
]
] | [
55,
55,
19,
81,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.862158 | 2.3781 | 0.006459 | 225 | 225 | [
"Cl",
"Cs",
"K",
"Tl"
] |
mp-1206825 | mp-1206825 | Lu2SeO2 | # generated using pymatgen
data_Lu2SeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75204004
_cell_length_b 3.75204004
_cell_length_c 6.71051500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000067
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Lu2SeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75204004
_cell_length_b 3.75204004
_cell_length_c 6.71051500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8760200010014578,
1.083120667208398,
4.74599831272
],
[
-3.608979782429732e-16,
2.1662413344167963,
1.9645166872800006
],
[
0,
0,
0
],
[
1.8760200010014578,
1.083120667208398,
2.5160807571900015
],
[
-3.608979782429732e-16,
2.16624133441679... | [
[
3.7520400020029157,
0,
1.062866428843936e-15
],
[
-1.8760200010014583,
3.2493620016251943,
2.2974619126293533e-16
],
[
0,
0,
6.710515
]
] | [
71,
71,
34,
8,
8
] | [
1,
1,
1
] | -3.520195 | 2.0255 | 0 | 164 | 164 | [
"Lu",
"O",
"Se"
] |
mp-864990 | mp-864990 | Mn2AlW | # generated using pymatgen
data_Mn2AlW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17196536
_cell_length_b 4.17196536
_cell_length_c 4.17196536
_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_Mn2AlW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90004999
_cell_length_b 5.90004999
_cell_length_c 5.90004999
_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
],
[
2.408685323645794,
1.7031977260944557,
4.17196536
],
[
3.6130183507273954,
2.5547999955371345,
6.257948039999999
],
[
1.2043330270816024,
0.8516022694426798,
2.0859826800000003
]
] | [
[
3.613027985468691,
0,
2.0859826799999994
],
[
1.2043426618228963,
3.40639545218891,
2.0859826799999994
],
[
0,
0,
4.17196536
]
] | [
25,
25,
13,
74
] | [
1,
1,
1
] | -0.215196 | 0 | 0 | 225 | 225 | [
"Mn",
"Al",
"W"
] |
mp-1028663 | mp-1028663 | WSeS | # generated using pymatgen
data_WSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25432378
_cell_length_b 3.25432378
_cell_length_c 36.89402600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999549
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_WSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25432378
_cell_length_b 3.25432378
_cell_length_c 36.89402600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.627162000921389,
0.9394423338597677,
10.397769559528
],
[
1.627162000921389,
0.9394423338597677,
33.428607031846
],
[
-3.838721192427937e-16,
1.8788846677195359,
3.4654189681539975
],
[
-3.838721192427937e-16,
1.8788846677195359,
26.496256440472
],
... | [
[
3.2543240018427775,
0,
9.218749608994845e-16
],
[
-1.6271620009213896,
2.818327001579304,
1.9926986002830577e-16
],
[
0,
0,
36.894026
]
] | [
74,
74,
74,
74,
34,
34,
34,
34,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.998704 | 0.7894 | 0.014388 | 164 | 164 | [
"S",
"Se",
"W"
] |
mp-864762 | mp-864762 | LiMg2Zn | # generated using pymatgen
data_LiMg2Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68791148
_cell_length_b 4.68791148
_cell_length_c 4.68791148
_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_LiMg2Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62970799
_cell_length_b 6.62970799
_cell_length_c 6.62970799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7065669549151368,
1.9138318475559182,
4.68791148
],
[
4.059850432372705,
2.8707477713338774,
7.0318672200000005
],
[
1.3532834774575682,
0.9569159237779586,
2.3439557400000006
],
[
0,
0,
0
]
] | [
[
4.059850432372706,
0,
2.3439557400000006
],
[
1.3532834774575677,
3.8276636951118364,
2.3439557400000006
],
[
0,
0,
4.6879114799999995
]
] | [
3,
12,
12,
30
] | [
1,
1,
1
] | -0.137441 | 0 | 0 | 225 | 225 | [
"Li",
"Mg",
"Zn"
] |
mp-637600 | mp-637600 | Gd6CoBr10 | # generated using pymatgen
data_Gd6CoBr10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41021500
_cell_length_b 9.16433396
_cell_length_c 9.25713003
_cell_angle_alpha 108.98047926
_cell_angle_beta 97.38554786
_cell_angle_gamma 106.10606424
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Gd6CoBr10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41021500
_cell_length_b 9.16433396
_cell_length_c 9.25713003
_cell_angle_alpha 108.98047926
_cell_angle_beta 97.38554786
_cell_angle_gamma 106.10606424
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
5.943158405973837,
1.1331740981085128,
5.06955724254434
],
[
1.7834883442586278,
5.7331528299384,
1.1644317211732798
],
[
2.615288004924142,
2.4153683515847204,
4.159485914374611
],
[
-1.5443820567910675,
7.015347083414608,
0.2543603930035507
],
[
... | [
[
7.348737024959283,
0,
-0.9525494654964543
],
[
-2.9499606757765138,
8.14852118152312,
-2.980662928955656
],
[
0,
0,
9.25713003
]
] | [
64,
64,
64,
64,
64,
64,
27,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.916371 | 0.0013 | 0 | 2 | 2 | [
"Br",
"Co",
"Gd"
] |
mp-1229114 | mp-1229114 | Al(V4Sn)3 | # generated using pymatgen
data_Al(V4Sn)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93352600
_cell_length_b 4.94285300
_cell_length_c 9.80322600
_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_Al(V4Sn)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93352600
_cell_length_b 4.94285300
_cell_length_c 9.80322600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.466763,
2.4714265,
4.901613
],
[
2.466763,
0,
6.034385567526
],
[
2.466763,
0,
1.230736204944
],
[
3.6727288960179996,
2.4714265,
2.536506301692001
],
[
3.6727288960179996,
2.4714265,
7.266719698308
],
[
-2.209880837172876e-16,
... | [
[
4.933526,
0,
3.0209134122051223e-16
],
[
-3.0266245525529464e-16,
4.942853,
3.0266245525529464e-16
],
[
0,
0,
9.803226
]
] | [
13,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
50,
50,
50
] | [
1,
1,
1
] | -0.080393 | 0 | 0.001998 | 47 | 47 | [
"Al",
"Sn",
"V"
] |
mp-23262 | mp-23262 | Bi2O3 | # generated using pymatgen
data_Bi2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.27644700
_cell_length_b 5.93334900
_cell_length_c 7.52775057
_cell_angle_alpha 67.52812651
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_Bi2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93334900
_cell_length_b 8.27644700
_cell_length_c 7.52775057
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.47187349
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.6175580772471565,
5.029461950073244,
3.796397962453
],
[
-2.0002055749336303,
5.404760046858899,
7.934621462452999
],
[
-0.5615400757048057,
1.9266860478815186,
4.480049037547
],
[
5.056223576475981,
1.5513879510958628,
0.3418255375469998
],
[
... | [
[
5.933349,
0,
3.6331284305370745e-16
],
[
-2.877330998457649,
6.956147997954762,
4.609417820165082e-16
],
[
0,
0,
8.276447
]
] | [
83,
83,
83,
83,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.641727 | 2.2488 | 0 | 14 | 14 | [
"Bi",
"O"
] |
mp-1216091 | mp-1216091 | Y2Ga3Ni | # generated using pymatgen
data_Y2Ga3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27725656
_cell_length_b 4.27725656
_cell_length_c 7.54461800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000865
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y2Ga3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27725656
_cell_length_b 4.27725656
_cell_length_c 7.54461800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1386280003856717,
1.234737666966344,
1.7246770409460022
],
[
2.1386280003856717,
1.234737666966344,
5.75378974843
],
[
-3.0632000642576966e-16,
2.4694753339326883,
7.4462814489880005
],
[
-3.0632000642576966e-16,
2.4694753339326883,
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... | [
[
4.277256000771344,
0,
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],
[
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],
[
0,
0,
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]
] | [
39,
39,
31,
31,
31,
28
] | [
1,
1,
1
] | -0.633636 | 0 | 0.025367 | 156 | 156 | [
"Ga",
"Ni",
"Y"
] |
mp-6278 | mp-6278 | Zn2Cu(AsO4)2 | # generated using pymatgen
data_Zn2Cu(AsO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15778200
_cell_length_b 5.41754254
_cell_length_c 6.85696112
_cell_angle_alpha 110.10657915
_cell_angle_beta 87.29606086
_cell_angle_gamma 112.30624269
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Zn2Cu(AsO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15778200
_cell_length_b 5.41754254
_cell_length_c 6.85696112
_cell_angle_alpha 110.10657915
_cell_angle_beta 87.29606086
_cell_angle_gamma 112.30624269
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
1.6743632091346756,
1.2005338249159963,
1.8277190140319113
],
[
5.448278508587142,
3.4896743469349376,
7.134936316317984
],
[
3.5613208588609098,
2.345104085925467,
4.481327665174948
],
[
6.128930054688405,
3.995911965963668,
3.691806519060175
],
[
... | [
[
5.152039500820867,
0,
0.2433190118043854
],
[
1.9706022169009527,
4.690208171850934,
1.86237519854551
],
[
0,
0,
6.85696112
]
] | [
30,
30,
29,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.632242 | 0.4773 | 0 | 2 | 2 | [
"As",
"Cu",
"O",
"Zn"
] |
mp-22543 | mp-22543 | Sr2GdCu3(PbO4)2 | # generated using pymatgen
data_Sr2GdCu3(PbO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84619500
_cell_length_b 3.84619500
_cell_length_c 16.04175300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_str... | # generated using pymatgen
data_Sr2GdCu3(PbO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84619500
_cell_length_b 3.84619500
_cell_length_c 16.04175300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_str... | [
[
0,
0,
12.481959675276
],
[
0,
0,
3.5597933247239997
],
[
0,
0,
0
],
[
0,
0,
8.0208765
],
[
1.9230974999999997,
1.9230975,
14.33507089833
],
[
1.9230974999999997,
1.9230975,
1.7066821016700002
],
[
1.923097499999999... | [
[
3.846195,
0,
2.355115197823277e-16
],
[
-2.355115197823277e-16,
3.846195,
2.355115197823277e-16
],
[
0,
0,
16.041753
]
] | [
38,
38,
64,
29,
29,
29,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.052702 | 0 | 0.023603 | 123 | 123 | [
"Cu",
"Gd",
"O",
"Pb",
"Sr"
] |
mp-1218727 | mp-1218727 | Sr2PrCu3(PbO4)2 | # generated using pymatgen
data_Sr2PrCu3(PbO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86580500
_cell_length_b 3.90250611
_cell_length_c 16.03698769
_cell_angle_alpha 88.98069051
_cell_angle_beta 89.44168111
_cell_angle_gamma 89.50931386
_symmetry_Int_Tables_number 1
_chemical_formula_str... | # generated using pymatgen
data_Sr2PrCu3(PbO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86580500
_cell_length_b 3.90250611
_cell_length_c 16.03698769
_cell_angle_alpha 88.98069051
_cell_angle_beta 89.44168111
_cell_angle_gamma 89.50931386
_symmetry_Int_Tables_number 1
_chemical_formula_str... | [
[
0.008490404678099868,
0.03057802379014323,
12.444348496741647
],
[
3.88987712907033,
3.871173129730749,
3.699732063591263
],
[
0,
0,
0
],
[
1.9508290633548804,
1.955768372706961,
14.3182449721929
],
[
1.9475384703935497,
1.945982780813931,
... | [
[
3.865621462044257,
0,
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],
[
0.03274607170417267,
3.901751153520892,
0.06942311843807214
],
[
0,
0,
16.03698769
]
] | [
38,
38,
59,
29,
29,
29,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.033291 | 0 | 0.019084 | 2 | 2 | [
"Cu",
"O",
"Pb",
"Pr",
"Sr"
] |
mp-1223840 | mp-1223840 | HoAgTe2 | # generated using pymatgen
data_HoAgTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50544180
_cell_length_b 4.50544180
_cell_length_c 7.31668400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999711
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoAgTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50544180
_cell_length_b 4.50544180
_cell_length_c 7.31668400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.534417655578792e-16,
2.601217998172432,
0.09769968145200024
],
[
0,
0,
4.4990728917039995
],
[
0,
0,
1.7057312242360003
],
[
2.252720998404107,
1.3006089990862162,
5.623691122608001
]
] | [
[
4.505441996808215,
0,
1.2762878442006864e-15
],
[
-2.252720998404107,
3.9018269972586483,
2.7587874395573447e-16
],
[
0,
0,
7.316684
]
] | [
67,
47,
52,
52
] | [
1,
1,
1
] | -1.097552 | 1.102 | 0.020924 | 156 | 156 | [
"Ag",
"Ho",
"Te"
] |
mp-1210532 | mp-1210532 | Lu5BiPd2 | # generated using pymatgen
data_Lu5BiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.72317895
_cell_length_b 8.72317895
_cell_length_c 8.72317895
_cell_angle_alpha 128.28852521
_cell_angle_beta 128.28852521
_cell_angle_gamma 76.15809277
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Lu5BiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60847400
_cell_length_b 7.60847400
_cell_length_c 13.73308599
_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
],
[
2.619403920978464,
3.327661263707648,
-3.318106671493857
],
[
3.863331110038126,
6.543885807016255,
-3.4722203276700143
],
[
1.3754767319188015,
0.11143672039904225,
5.559185934682301
],
[
2.834128476970552,
1.9644914823523385,
... | [
[
6.846827342544301,
0,
-3.318106671462101
],
[
-1.608019500587373,
6.655322527415296,
-3.318106671525613
],
[
0,
0,
8.72317895
]
] | [
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
83,
83,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.7089 | 0 | 0 | 140 | 140 | [
"Bi",
"Lu",
"Pd"
] |
mp-32686 | mp-32686 | CoO2 | # generated using pymatgen
data_CoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.81745300
_cell_length_b 4.94106581
_cell_length_c 4.83089991
_cell_angle_alpha 90.12399428
_cell_angle_beta 89.99976023
_cell_angle_gamma 89.99846204
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co... | # generated using pymatgen
data_CoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.84394852
_cell_length_b 2.84394852
_cell_length_c 4.83089991
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
1.4087264995744813,
0.000019323554390124673,
2.4705607947428896
],
[
6.149058163343562e-11,
0.000014492665792995756,
-3.136374931843596e-8
],
[
1.4087473876728502,
0.9388590444862559,
4.1118880009408
],
[
2.817454165342798,
0.938941169592414,
1.641456965... | [
[
2.8174529989849875,
0,
0.00007562738568498471
],
[
0.00002049686054388914,
4.830888597526337,
-0.01045458310584469
],
[
0,
0,
4.941065809999999
]
] | [
27,
27,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.072464 | 0 | 0.008335 | 164 | 164 | [
"Co",
"O"
] |
mp-752879 | mp-752879 | Li3Ti4O8 | # generated using pymatgen
data_Li3Ti4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98487035
_cell_length_b 5.98487035
_cell_length_c 5.98487048
_cell_angle_alpha 59.57495159
_cell_angle_beta 59.57495159
_cell_angle_gamma 59.57494233
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li3Ti4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94637845
_cell_length_b 5.94637845
_cell_length_c 14.70679459
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.867439236967697,
2.4301802166075213,
1.4770337877255213
],
[
2.5803539902543755,
1.0814419254227237e-19,
1.4770337877255213
],
[
3.4477932272220726,
2.4301802166075213,
2.9540675754510417
],
[
2.5803539902543755,
1.0814419254227237e-19,
4.4694690277255... | [
[
5.160707980508751,
0,
2.9540675754510413
],
[
1.734878473935394,
4.8603604332150425,
2.9540675754510413
],
[
0,
0,
5.98487048
]
] | [
3,
3,
3,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.058878 | 0 | 0.044991 | 166 | 166 | [
"Li",
"O",
"Ti"
] |
mp-1518059 | mp-1518059 | Ca2YBiO6 | # generated using pymatgen
data_Ca2YBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87673546
_cell_length_b 5.87673546
_cell_length_c 8.54542368
_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_Ca2YBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87673546
_cell_length_b 5.87673546
_cell_length_c 8.54542368
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.93836773,
0,
6.409067760000001
],
[
-1.7992313176311872e-16,
2.93836773,
6.409067760000001
],
[
2.93836773,
0,
2.13635592
],
[
-1.7992313176311872e-16,
2.93836773,
2.13635592
],
[
2.93836773,
2.93836773,
3.5984626352623744e-16
],
[
... | [
[
5.87673546,
0,
3.5984626352623744e-16
],
[
-3.5984626352623744e-16,
5.87673546,
3.5984626352623744e-16
],
[
0,
0,
8.54542368
]
] | [
20,
20,
20,
20,
39,
39,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.738035 | 1.7424 | 0.048391 | 128 | 128 | [
"Bi",
"Ca",
"O",
"Y"
] |
mp-1114171 | mp-1114171 | K2NaRuF6 | # generated using pymatgen
data_K2NaRuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03518890
_cell_length_b 6.03518890
_cell_length_c 6.03518890
_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_K2NaRuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.53504599
_cell_length_b 8.53504599
_cell_length_c 8.53504599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.226626904037862,
3.6957833265772235,
9.05278335
],
[
1.7422089680126214,
1.2319277755257432,
3.017594450000001
],
[
3.4844179360252405,
2.463855551051483,
6.035188900000001
],
[
0,
0,
0
],
[
1.6510147817909688,
1.1674437480436224,
6.035... | [
[
5.226626904037862,
0,
3.017594450000001
],
[
1.742208968012621,
4.927711102102964,
3.0175944500000007
],
[
0,
0,
6.0351889
]
] | [
19,
19,
11,
44,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.627238 | 0 | 0 | 225 | 225 | [
"F",
"K",
"Na",
"Ru"
] |
mp-998176 | mp-998176 | RbPbBr3 | # generated using pymatgen
data_RbPbBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98508436
_cell_length_b 5.98508436
_cell_length_c 5.98042401
_cell_angle_alpha 89.94260671
_cell_angle_beta 89.94260671
_cell_angle_gamma 90.06771908
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbPbBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45918400
_cell_length_b 8.46918800
_cell_length_c 5.98042401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.08121439
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.007150797316991906,
5.967385281649844,
0.024743725488903932
],
[
3.091450299486596,
2.960967302811329,
3.0245193945263757
],
[
3.0812489776742593,
2.968203261109574,
0.01699737141478235
],
[
0.09783655798302447,
3.044076084390667,
2.944507534209126
]... | [
[
5.980421009601627,
0,
-0.005990600966509517
],
[
0.006002358190932313,
5.985077169763665,
0.007073894720726866
],
[
0,
0,
5.985084360000001
]
] | [
37,
82,
35,
35,
35
] | [
1,
1,
1
] | -1.573032 | 3.093 | 0.039393 | 8 | 8 | [
"Br",
"Pb",
"Rb"
] |
mp-21117 | mp-21117 | FeGe2 | # generated using pymatgen
data_FeGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85911566
_cell_length_b 4.85911566
_cell_length_c 4.85911566
_cell_angle_alpha 105.02384370
_cell_angle_beta 105.02384370
_cell_angle_gamma 118.78720779
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_FeGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91448000
_cell_length_b 5.91448000
_cell_length_c 4.94791600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | [
[
0.483048532743778,
0.9487585039993243,
-0.629792395128281
],
[
1.4491455982313335,
2.8462755119979715,
2.9697384746151583
],
[
1.1765099154889218,
0.5956913093550315,
1.7997654348452954
],
[
0.7556842154861901,
3.199342706642264,
0.5401806446415818
],
... | [
[
4.693021537966131,
0,
-1.259584790398572
],
[
-2.7608274069910195,
3.7950340159972953,
-1.2595847901145507
],
[
0,
0,
4.8591156600000005
]
] | [
26,
26,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.063329 | 0 | 0.018105 | 140 | 140 | [
"Fe",
"Ge"
] |
mp-1225643 | mp-1225643 | Er2Ga3Ni | # generated using pymatgen
data_Er2Ga3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51494516
_cell_length_b 5.51494516
_cell_length_c 7.02416968
_cell_angle_alpha 51.48798881
_cell_angle_beta 51.48798881
_cell_angle_gamma 46.17208792
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Er2Ga3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.14658400
_cell_length_b 4.32496400
_cell_length_c 7.02416968
_cell_angle_alpha 90.00000000
_cell_angle_beta 132.60075727
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.3061902653421305,
4.0064340398203715,
3.3069640044921575
],
[
2.5663349910335422,
1.0287067920345647,
5.079286369594202
],
[
1.3286069694257419,
1.9825673339679106,
2.4307929830564965
],
[
2.1425762305495004,
3.8926582199486255,
6.0943999393604615
],... | [
[
3.9911641618838627,
0,
1.6661099097686876
],
[
1.875331209438933,
5.063679730817825,
1.1211157640567093
],
[
0,
0,
5.613469282207339
]
] | [
68,
68,
31,
31,
31,
28
] | [
1,
1,
1
] | -0.644731 | 0 | 0.003217 | 8 | 8 | [
"Er",
"Ga",
"Ni"
] |
mp-753026 | mp-753026 | ZnCoO3 | # generated using pymatgen
data_ZnCoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42081517
_cell_length_b 6.42081517
_cell_length_c 5.09103003
_cell_angle_alpha 84.76825136
_cell_angle_beta 84.76825136
_cell_angle_gamma 83.87081622
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZnCoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.55287201
_cell_length_b 8.58196401
_cell_length_c 5.09103003
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.04081586
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.2780938179840104,
2.6189158682876483,
2.060202618924515
],
[
1.6420223835348566,
1.3933058196161396,
2.9328804790584124
],
[
3.9529527081615035,
4.969169839397775,
4.637711046967433
],
[
1.31688127371235,
3.743559790726266,
5.510388907101331
],
[
... | [
[
5.069820923907722,
0,
0.4642225391654901
],
[
0.5251541677886385,
6.362475659013914,
0.6855538168603549
],
[
0,
0,
6.42081517
]
] | [
30,
30,
30,
30,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.331171 | 0.2146 | 0.056099 | 15 | 15 | [
"Co",
"O",
"Zn"
] |
mp-1039570 | mp-1039570 | CaMg2 | # generated using pymatgen
data_CaMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79180319
_cell_length_b 6.79180319
_cell_length_c 7.69029051
_cell_angle_alpha 74.85764804
_cell_angle_beta 74.85764804
_cell_angle_gamma 29.72419368
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CaMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.12918001
_cell_length_b 3.48410600
_cell_length_c 7.69029051
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.67970094
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.811718815642344e-16,
6.043868039636867,
-0.0028425914839153455
],
[
1.7420530006574475,
0.27643752477630423,
5.918991199875563
],
[
-1.519954769714473e-15,
2.5114871815197333,
0.34426063744507224
],
[
1.7420530006574475,
4.299135047969481,
2.347547856... | [
[
3.484106001314896,
0,
2.1333996312001855e-16
],
[
-1.742053000657448,
6.320305564413169,
-1.774141901608351
],
[
0,
0,
7.69029051
]
] | [
20,
20,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.042853 | 0 | 0.063229 | 12 | 12 | [
"Ca",
"Mg"
] |
mp-5547 | mp-5547 | Mg2B2O5 | # generated using pymatgen
data_Mg2B2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16027100
_cell_length_b 6.21755790
_cell_length_c 9.31315900
_cell_angle_alpha 104.57985674
_cell_angle_beta 90.59517406
_cell_angle_gamma 91.88677602
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg2B2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16027100
_cell_length_b 6.21755790
_cell_length_c 9.31315900
_cell_angle_alpha 104.57985674
_cell_angle_beta 90.59517406
_cell_angle_gamma 91.88677602
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.6883207683302652,
1.2651098068217799,
7.634411415064665
],
[
2.25079981543229,
4.748169626323866,
0.08077964621317987
],
[
2.237246410481991,
2.23684373665925,
5.0059660386699685
],
[
0.7018741732805641,
3.7764356964863963,
2.7092250226078756
],
[
... | [
[
3.160100496558407,
0,
-0.03282750511860339
],
[
-0.2209799127958522,
6.013279433145646,
-1.5651404336035526
],
[
0,
0,
9.313159
]
] | [
12,
12,
12,
12,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.021704 | 5.0909 | 0.000311 | 2 | 2 | [
"B",
"Mg",
"O"
] |
mp-570229 | mp-570229 | ThBr4 | # generated using pymatgen
data_ThBr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.42946536
_cell_length_b 8.42946536
_cell_length_c 8.42946536
_cell_angle_alpha 131.14444115
_cell_angle_beta 131.14444115
_cell_angle_gamma 71.58369265
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ThBr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97194200
_cell_length_b 6.97194200
_cell_length_c 13.67507201
_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
],
[
4.433484456907074,
1.5528210275643992,
1.3315145142271683
],
[
2.2274598669364987,
1.7856696462897366,
-0.7546305322135256
],
[
-1.0570782266867746,
6.142388546906618,
2.5123941034474746
],
[
0.8964528991466002,
5.978435491532259... | [
[
6.347836506150755,
0,
-2.8832181658996783
],
[
-1.3095716908239736,
6.211284110257595,
-2.88321816539229
],
[
0,
0,
8.42946536
]
] | [
90,
90,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.171217 | 2.9454 | 0 | 88 | 88 | [
"Th",
"Br"
] |
mp-1215629 | mp-1215629 | Zn3PBr3 | # generated using pymatgen
data_Zn3PBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06378200
_cell_length_b 6.70679700
_cell_length_c 7.07275924
_cell_angle_alpha 88.95061438
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zn3PBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70679700
_cell_length_b 4.06378200
_cell_length_c 7.07275924
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.04938562
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.063782,
3.518265002367312,
4.904048075579708
],
[
2.031891,
3.3659925993830426,
0.8211447530533533
],
[
2.0318909999999994,
6.518027317754147,
5.882649962610522
],
[
2.0318909999999994,
4.213012870237151,
5.753357151616234
],
[
-5.2754812035480... | [
[
4.063782,
0,
2.4883488093663147e-16
],
[
-4.106039961977323e-16,
6.705672141283688,
-0.12282969030668985
],
[
0,
0,
7.07275924
]
] | [
30,
30,
30,
15,
35,
35,
35
] | [
1,
1,
1
] | -0.897588 | 1.6198 | 0 | 6 | 6 | [
"Br",
"P",
"Zn"
] |
mp-782 | mp-782 | Te2Pd | # generated using pymatgen
data_Te2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11633193
_cell_length_b 4.11633193
_cell_length_c 5.17072500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999885
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Te2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11633193
_cell_length_b 4.11633193
_cell_length_c 5.17072500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.058166000775544,
1.1882826670446698,
3.810989788200001
],
[
1.4889076639417248e-15,
2.376565334089339,
1.3597352118000006
],
[
0,
0,
0
]
] | [
[
4.116332001551086,
0,
1.166061953521042e-15
],
[
-2.058166000775541,
3.56484800113401,
2.5205263611512736e-16
],
[
0,
0,
5.170725
]
] | [
52,
52,
46
] | [
1,
1,
1
] | -0.615577 | 0 | 0 | 164 | 164 | [
"Te",
"Pd"
] |
mp-16503 | mp-16503 | HoAl2Ni | # generated using pymatgen
data_HoAl2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45974657
_cell_length_b 5.45974657
_cell_length_c 6.86845400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 136.45766564
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoAl2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05004600
_cell_length_b 10.14063400
_cell_length_c 6.86845400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0250229992025517,
4.444812271321531,
5.151340500000002
],
[
-4.567534307133026e-16,
0.6255047267888907,
1.7171135000000002
],
[
-4.1378451248857628e-16,
3.4905380497411644,
0.3723938389719998
],
[
2.0250229992025517,
1.5797789483692564,
6.4960601610280... | [
[
4.050045998405103,
0,
1.147284657061383e-15
],
[
-2.0250229992025517,
5.070316998110421,
3.34313058055312e-16
],
[
0,
0,
6.868454
]
] | [
67,
67,
13,
13,
13,
13,
28,
28
] | [
1,
1,
1
] | -0.644925 | 0 | 0 | 63 | 63 | [
"Ho",
"Al",
"Ni"
] |
mp-1113750 | mp-1113750 | Rb2LaAgCl6 | # generated using pymatgen
data_Rb2LaAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79884332
_cell_length_b 7.79884332
_cell_length_c 7.79884332
_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_Rb2LaAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.02922999
_cell_length_b 11.02922999
_cell_length_c 11.02922999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.251332145084857,
1.5919322264927596,
3.8994216600000025
],
[
6.753996435254571,
4.775796679478278,
11.69826498
],
[
0,
0,
0
],
[
4.502664290169714,
3.183864452985519,
7.798843320000001
],
[
3.380667889023773,
4.7706069804199105,
5.85548... | [
[
6.753996435254572,
0,
3.899421659999999
],
[
2.251332145084856,
6.367728905971036,
3.8994216600000002
],
[
0,
0,
7.798843319999999
]
] | [
37,
37,
57,
47,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.188872 | 3.5894 | 0.043648 | 225 | 225 | [
"Ag",
"Cl",
"La",
"Rb"
] |
mp-754942 | mp-754942 | SrSm2O4 | # generated using pymatgen
data_SrSm2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12541038
_cell_length_b 7.12541038
_cell_length_c 7.12541038
_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_SrSm2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.07685200
_cell_length_b 10.07685200
_cell_length_c 10.07685200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.0569288004897763,
1.4544683032442314,
3.562705189999998
],
[
4.1138576009795536,
2.9089366064884636,
7.12541038
],
[
6.170786401469331,
2.1817024548663473,
10.688115569999999
],
[
7.199250801714219,
5.090639061354811,
8.906762975
],
[
7.1992508... | [
[
6.17078640146933,
0,
3.562705190000001
],
[
2.0569288004897768,
5.817873212976928,
3.5627051900000004
],
[
0,
0,
7.125410379999999
]
] | [
38,
38,
62,
62,
62,
62,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.6176 | 3.8312 | 0.020107 | 227 | 227 | [
"O",
"Sm",
"Sr"
] |
mp-570099 | mp-570099 | RbVBr3 | # generated using pymatgen
data_RbVBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55185141
_cell_length_b 7.55185141
_cell_length_c 6.51622200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999486
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbVBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55185141
_cell_length_b 7.55185141
_cell_length_c 6.51622200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.887166500000001,
2.1800318351344377,
3.775925509429518
],
[
1.6290555000000024,
4.360063670268876,
-3.911409689389199e-7
],
[
0,
0,
0
],
[
3.258111,
0,
1.9950176037083911e-16
],
[
4.887166500000002,
5.497434239358885,
-1.969991555689812... | [
[
6.516222,
0,
3.9900352074167823e-16
],
[
2.5039204939979954e-15,
6.540095505403314,
-3.7759262917114533
],
[
0,
0,
7.551851410000001
]
] | [
37,
37,
23,
23,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.548581 | 0.5888 | 0.000338 | 194 | 194 | [
"Rb",
"V",
"Br"
] |
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