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-22095 | mp-22095 | Ga2Pt | # generated using pymatgen
data_Ga2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24389227
_cell_length_b 4.24389227
_cell_length_c 4.24389227
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | # generated using pymatgen
data_Ga2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00177001
_cell_length_b 6.00177001
_cell_length_c 6.00177001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | [
[
1.2251061722481358,
0.8662808820701516,
2.121946135000001
],
[
3.675318516744407,
2.5988426462104552,
6.365838404999999
],
[
0,
0,
0
]
] | [
[
3.675318516744408,
0,
2.1219461349999995
],
[
1.2251061722481353,
3.4651235282806065,
2.1219461349999995
],
[
0,
0,
4.24389227
]
] | [
31,
31,
78
] | [
1,
1,
1
] | -0.581122 | 0 | 0 | 225 | 225 | [
"Ga",
"Pt"
] |
mp-22169 | mp-22169 | MoPbO4 | # generated using pymatgen
data_MoPbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30242508
_cell_length_b 7.30242508
_cell_length_c 7.30242508
_cell_angle_alpha 135.54999764
_cell_angle_beta 135.54999764
_cell_angle_gamma 64.67681848
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MoPbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52420800
_cell_length_b 5.52420800
_cell_length_c 12.33968801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.6381170627115602,
3.781511774949802,
1.5617098255965018
],
[
2.130008181638419,
2.5210078499665354,
-2.0895027145798752
],
[
3.621899300565277,
1.2605039249832677,
1.5617098252437471
],
[
0,
0,
0
],
[
2.308605087054046,
3.504175701374984,
... | [
[
5.113790419492136,
0,
-2.0895027149326295
],
[
-0.853774056215298,
5.04201569993307,
-2.0895027142271205
],
[
0,
0,
7.302425079999999
]
] | [
42,
42,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.930467 | 2.9475 | 0 | 88 | 88 | [
"Mo",
"O",
"Pb"
] |
mp-1211385 | mp-1211385 | LaZrF7 | # generated using pymatgen
data_LaZrF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91656500
_cell_length_b 6.39222400
_cell_length_c 8.59892998
_cell_angle_alpha 78.08439464
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaZrF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39222400
_cell_length_b 5.91656500
_cell_length_c 8.59892998
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.91560536
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.71582179951,
2.149042551546907,
2.2386071564442953
],
[
1.7575392995099994,
4.105446830137921,
5.04051592837455
],
[
4.66893893845,
1.168032146519024,
6.421883155918285
],
[
1.7106564384499992,
5.086457235165804,
0.8572399289005612
],
[
3.65952... | [
[
5.916565,
0,
3.62285119459863e-16
],
[
-3.829770200790717e-16,
6.254489381684828,
-1.3198068951811548
],
[
0,
0,
8.59892998
]
] | [
57,
57,
40,
40,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.246175 | 6.0295 | 0 | 4 | 4 | [
"F",
"La",
"Zr"
] |
mp-1227761 | mp-1227761 | Ca3SmMn4O12 | # generated using pymatgen
data_Ca3SmMn4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66679200
_cell_length_b 5.36089900
_cell_length_c 5.45726299
_cell_angle_alpha 89.86128714
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ca3SmMn4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36089900
_cell_length_b 7.66679200
_cell_length_c 5.45726299
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.13871286
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.039101067874845144,
0.25188469238855904,
3.833396
],
[
2.717335942533544,
2.4881226232930866,
7.666792
],
[
5.3418796072792105,
5.2240533754680545,
7.666792000000001
],
[
2.6226378611586445,
3.000541744560279,
3.8333960000000005
],
[
2.68972281... | [
[
5.360899,
0,
3.282603900451123e-16
],
[
0.013211999628328938,
5.457246996892257,
3.341609826404407e-16
],
[
0,
0,
7.666792
]
] | [
20,
20,
20,
62,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.640676 | 0 | 0.009338 | 6 | 6 | [
"Ca",
"Mn",
"O",
"Sm"
] |
mp-865934 | mp-865934 | YbF2 | # generated using pymatgen
data_YbF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13893700
_cell_length_b 5.13893700
_cell_length_c 3.51913200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb... | # generated using pymatgen
data_YbF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13893700
_cell_length_b 5.13893700
_cell_length_c 3.51913200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb... | [
[
0,
0,
0
],
[
1.7595659999999997,
2.5694685,
2.5694685000000006
],
[
3.519132,
1.5791645064780002,
1.5791645064780004
],
[
3.519132,
3.5597724935220003,
3.5597724935220008
],
[
1.759566,
0.9903039935220002,
4.148633006478001
],
[
1... | [
[
3.519132,
0,
2.1548468697885117e-16
],
[
-3.146691374034951e-16,
5.138937,
3.146691374034951e-16
],
[
0,
0,
5.138937
]
] | [
70,
70,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.467314 | 6.7331 | 0 | 136 | 136 | [
"Yb",
"F"
] |
mp-1079308 | mp-1079308 | SmAsRuO | # generated using pymatgen
data_SmAsRuO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11847700
_cell_length_b 4.11847700
_cell_length_c 8.15481100
_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_SmAsRuO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11847700
_cell_length_b 4.11847700
_cell_length_c 8.15481100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.2609199188529987e-16,
2.0592385,
5.174578236373
],
[
2.0592385,
0,
2.9802327636270003
],
[
-1.2609199188529987e-16,
2.0592385,
1.310119316016
],
[
2.0592385,
0,
6.844691683984
],
[
0,
0,
0
],
[
2.0592385,
2.0592385,
2.5... | [
[
4.118477,
0,
2.5218398377059973e-16
],
[
-2.5218398377059973e-16,
4.118477,
2.5218398377059973e-16
],
[
0,
0,
8.154811
]
] | [
62,
62,
33,
33,
44,
44,
8,
8
] | [
1,
1,
1
] | -2.035361 | 0 | 0 | 129 | 129 | [
"As",
"O",
"Ru",
"Sm"
] |
mp-1207955 | mp-1207955 | TmZnRh | # generated using pymatgen
data_TmZnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01870000
_cell_length_b 6.88742200
_cell_length_c 8.01865600
_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_TmZnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01870000
_cell_length_b 6.88742200
_cell_length_c 8.01865600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0046749999999998,
3.687229579654,
1.4726742863360005
],
[
3.014025,
3.2001924203459997,
6.545981713664
],
[
3.0140249999999997,
6.643903420346001,
5.482002286336001
],
[
1.004675,
0.243518579654,
2.536653713664
],
[
1.0046749999999998,
4.40... | [
[
4.0187,
0,
2.460744045866734e-16
],
[
-4.217329653338531e-16,
6.887422,
4.217329653338531e-16
],
[
0,
0,
8.018656
]
] | [
69,
69,
69,
69,
30,
30,
30,
30,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.759375 | 0 | 0 | 62 | 62 | [
"Rh",
"Tm",
"Zn"
] |
mp-1183289 | mp-1183289 | BaScO3 | # generated using pymatgen
data_BaScO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21969700
_cell_length_b 4.21969700
_cell_length_c 4.21969700
_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_BaScO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21969700
_cell_length_b 4.21969700
_cell_length_c 4.21969700
_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
],
[
2.1098485,
2.1098485,
2.1098485000000005
],
[
2.1098485,
2.1098485,
2.5838192122108447e-16
],
[
2.1098485,
0,
2.1098485
],
[
-1.2919096061054224e-16,
2.1098485,
2.1098485
]
] | [
[
4.219697,
0,
2.5838192122108447e-16
],
[
-2.5838192122108447e-16,
4.219697,
2.5838192122108447e-16
],
[
0,
0,
4.219697
]
] | [
56,
21,
8,
8,
8
] | [
1,
1,
1
] | -3.207112 | 0 | 0.026701 | 221 | 221 | [
"Ba",
"O",
"Sc"
] |
mp-1094177 | mp-1094177 | La2Mg | # generated using pymatgen
data_La2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90213725
_cell_length_b 6.90213725
_cell_length_c 7.96828824
_cell_angle_alpha 74.12253473
_cell_angle_beta 74.12253473
_cell_angle_gamma 33.11119996
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_La2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.23200000
_cell_length_b 3.93346800
_cell_length_c 7.96828824
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.58354426
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-8.651374882152801e-16,
1.847748547311917,
3.8847139654784115
],
[
1.9667339996254536,
4.493056196968968,
2.195281080269213
],
[
-1.7842096100430477e-15,
2.1186911340350387,
0.14428802811488822
],
[
1.9667339996254531,
4.222113610245847,
5.93570701763273... | [
[
3.933467999250908,
0,
2.408554497415584e-16
],
[
-1.9667339996254556,
6.340804744280884,
-1.8882931942523733
],
[
0,
0,
7.96828824
]
] | [
57,
57,
57,
57,
12,
12
] | [
1,
1,
1
] | -0.043475 | 0 | 0.029948 | 12 | 12 | [
"La",
"Mg"
] |
mp-6204 | mp-6204 | Cs2NaScF6 | # generated using pymatgen
data_Cs2NaScF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35893774
_cell_length_b 6.35893774
_cell_length_c 6.35893774
_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_Cs2NaScF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.99289599
_cell_length_b 8.99289599
_cell_length_c 8.99289599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.8356672079745358,
1.298012730760572,
3.1794688700000004
],
[
5.507001623923606,
3.894038192281711,
9.538406610000001
],
[
3.671334415949072,
2.5960254615211418,
6.358937740000002
],
[
0,
0,
0
],
[
2.6747727167461925,
4.005376532275431,
... | [
[
5.507001623923605,
0,
3.179468870000001
],
[
1.8356672079745353,
5.192050923042281,
3.1794688700000004
],
[
0,
0,
6.358937739999999
]
] | [
55,
55,
11,
21,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.566625 | 6.8066 | 0 | 225 | 225 | [
"Cs",
"Na",
"Sc",
"F"
] |
mp-1219441 | mp-1219441 | Sc3(MnNi2)2 | # generated using pymatgen
data_Sc3(MnNi2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91727388
_cell_length_b 4.84608337
_cell_length_c 12.24479315
_cell_angle_alpha 90.81293851
_cell_angle_beta 89.33172362
_cell_angle_gamma 118.32219274
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Sc3(MnNi2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84608337
_cell_length_b 4.91727388
_cell_length_c 12.24479315
_cell_angle_alpha 89.33172362
_cell_angle_beta 89.18706149
_cell_angle_gamma 61.67780726
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.4143334597647064,
1.448008578420009,
11.260158330614571
],
[
4.828682409021937,
0.018180023583921096,
3.1232775844658907
],
[
4.792639474035177,
2.895458770401369,
7.220741439364573
],
[
2.385275550453611,
1.433118273389369,
8.21135804933932
],
[
... | [
[
4.845595590292,
0,
0.06875612215126792
],
[
2.3323194341967883,
4.328577043790737,
0.0573519290526266
],
[
0,
0,
12.24479315
]
] | [
21,
21,
21,
21,
21,
21,
25,
25,
25,
25,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.38278 | 0 | 0.01626 | 2 | 2 | [
"Mn",
"Ni",
"Sc"
] |
mp-1220523 | mp-1220523 | Nb3ZnAu | # generated using pymatgen
data_Nb3ZnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02436300
_cell_length_b 7.02436300
_cell_length_c 7.02436300
_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_Nb3ZnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02436300
_cell_length_b 7.02436300
_cell_length_c 7.02436300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.57046034626,
6.68269798368,
2.6491612374570006
],
[
4.966084153740001,
0.34166501632,
6.161342737457001
],
[
1.4539026537399997,
3.17051648368,
0.8630202625430002
],
[
2.0582788462599995,
3.85384651632,
4.375201762543001
],
[
6.68269798368,
... | [
[
7.024363,
0,
4.3011818319995496e-16
],
[
-4.3011818319995496e-16,
7.024363,
4.3011818319995496e-16
],
[
0,
0,
7.024363
]
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
30,
30,
30,
30,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.079305 | 0 | 0.045375 | 198 | 198 | [
"Au",
"Nb",
"Zn"
] |
mp-1221889 | mp-1221889 | Mn2CuNiSb2 | # generated using pymatgen
data_Mn2CuNiSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35449527
_cell_length_b 7.35449527
_cell_length_c 7.35449604
_cell_angle_alpha 33.59928285
_cell_angle_beta 33.59928285
_cell_angle_gamma 33.59928411
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Mn2CuNiSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25127803
_cell_length_b 4.25127803
_cell_length_c 20.79849382
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.4955935524868247,
0.9159994974657026,
2.40073883074102
],
[
4.424598676304106,
2.7099141723651408,
7.408177822376684
],
[
5.181502256736863,
3.17349152475046,
4.901135342788474
],
[
2.215815387348329,
1.357110545116315,
7.369690950216303
],
[
0... | [
[
4.069838857744906,
0,
1.2287297737732172
],
[
1.8494358834611373,
3.625351740311095,
1.2287297737732172
],
[
0,
0,
7.35449604
]
] | [
25,
25,
29,
28,
51,
51
] | [
1,
1,
1
] | -0.122718 | 0 | 0.054881 | 160 | 160 | [
"Cu",
"Mn",
"Ni",
"Sb"
] |
mp-1222125 | mp-1222125 | Mg4SiGe | # generated using pymatgen
data_Mg4SiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82408721
_cell_length_b 7.82408721
_cell_length_c 7.82408739
_cell_angle_alpha 33.58708766
_cell_angle_beta 33.58708766
_cell_angle_gamma 33.58708811
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg4SiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52113200
_cell_length_b 4.52113200
_cell_length_c 22.12747548
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.9363253371541727,
2.410757010765869,
2.605124552146812
],
[
0.7851133131595243,
0.4808335850901266,
5.222607202008408
],
[
5.51024734017673,
3.3746873717477865,
5.214006901450637
],
[
2.359035316182081,
1.4447639460720436,
7.8314895513122345
],
[
... | [
[
4.328314977102216,
0,
1.3062633567295225
],
[
1.967045676234038,
3.8555209568379123,
1.3062633567295225
],
[
0,
0,
7.82408739
]
] | [
12,
12,
12,
12,
14,
32
] | [
1,
1,
1
] | -0.1915 | 0.3839 | 0.012923 | 166 | 166 | [
"Ge",
"Mg",
"Si"
] |
mp-1210040 | mp-1210040 | NaDyCl4 | # generated using pymatgen
data_NaDyCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69487100
_cell_length_b 6.78612318
_cell_length_c 7.07919703
_cell_angle_alpha 89.61303083
_cell_angle_beta 88.07092828
_cell_angle_gamma 78.46774277
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaDyCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69487100
_cell_length_b 6.78612318
_cell_length_c 7.07919703
_cell_angle_alpha 89.61303083
_cell_angle_beta 88.07092828
_cell_angle_gamma 78.46774277
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8161386065248695,
1.3162811285300702,
3.85209121768884
],
[
6.230842789564099,
5.332845872627066,
3.498302872026904
],
[
5.686636785111057,
1.9930824677238528,
0.5785034156996927
],
[
2.360344610977913,
4.656044533433284,
6.771890674016051
],
[
... | [
[
6.691076778544702,
0,
0.22536470500246963
],
[
1.3559046175442675,
6.649127001157137,
0.045832354713274605
],
[
0,
0,
7.07919703
]
] | [
11,
11,
66,
66,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.525342 | 4.781 | 0 | 2 | 2 | [
"Cl",
"Dy",
"Na"
] |
mp-1187869 | mp-1187869 | YScZn2 | # generated using pymatgen
data_YScZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92057931
_cell_length_b 4.92057931
_cell_length_c 4.92057931
_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_YScZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95874999
_cell_length_b 6.95874999
_cell_length_c 6.95874999
_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
],
[
2.8408977891974025,
2.008818091399355,
4.920579310000001
],
[
4.261346683796104,
3.0132271370990322,
7.3808689649999994
],
[
1.4204488945987013,
1.0044090456996775,
2.4602896550000004
]
] | [
[
4.261346683796105,
0,
2.4602896549999995
],
[
1.4204488945987008,
4.01763618279871,
2.4602896549999995
],
[
0,
0,
4.92057931
]
] | [
39,
21,
30,
30
] | [
1,
1,
1
] | -0.360405 | 0 | 0.01375 | 225 | 225 | [
"Sc",
"Y",
"Zn"
] |
mp-1105573 | mp-1105573 | Ba2GdGaTe5 | # generated using pymatgen
data_Ba2GdGaTe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88687200
_cell_length_b 9.38563543
_cell_length_c 10.21431839
_cell_angle_alpha 103.46426365
_cell_angle_beta 103.16181235
_cell_angle_gamma 107.37670960
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Ba2GdGaTe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88687200
_cell_length_b 9.38563543
_cell_length_c 10.21431839
_cell_angle_alpha 103.46426365
_cell_angle_beta 103.16181235
_cell_angle_gamma 107.37670960
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
0.9823849000588261,
4.359807614762052,
5.505933045629424
],
[
3.3076083405981684,
4.115119518568531,
0.7271889591309024
],
[
1.5787256769667697,
8.312869576687035,
-0.3096970011050723
],
[
2.7112675636902246,
0.1620575566435474,
6.542819005865399
],
... | [
[
7.679690832926497,
0,
-1.795855967233655
],
[
-3.3896975922695023,
8.474927133330583,
-2.185340418006019
],
[
0,
0,
10.21431839
]
] | [
56,
56,
56,
56,
64,
64,
31,
31,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.536649 | 0.7637 | 0.011207 | 2 | 2 | [
"Ba",
"Ga",
"Gd",
"Te"
] |
mp-1180742 | mp-1180742 | KO2 | # generated using pymatgen
data_KO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57197600
_cell_length_b 4.64903800
_cell_length_c 8.08928580
_cell_angle_alpha 79.49557158
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KO2... | # generated using pymatgen
data_KO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64903800
_cell_length_b 5.57197600
_cell_length_c 8.08928580
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.50442842
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KO... | [
[
3.4295497266491934,
4.229035060408,
2.8133516347316734
],
[
1.141574206591897,
1.4430470604080001,
0.383718075275568
],
[
1.141574206591897,
1.342940939592,
4.428360975275568
],
[
3.4295497266491934,
4.128928939592001,
6.857994534731673
],
[
2.99... | [
[
4.571123933241091,
0,
-0.8475731899927591
],
[
-3.4118512866629364e-16,
5.571976,
3.4118512866629364e-16
],
[
0,
0,
8.0892858
]
] | [
19,
19,
19,
19,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.960306 | 0 | 0.026851 | 14 | 14 | [
"K",
"O"
] |
mp-570832 | mp-570832 | SrPt5 | # generated using pymatgen
data_SrPt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50143075
_cell_length_b 5.50143075
_cell_length_c 4.39711400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000899
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrPt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50143075
_cell_length_b 5.50143075
_cell_length_c 4.39711400
_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
],
[
2.198557000000001,
2.3821891775297743,
4.1260734362776486
],
[
4.397114000000001,
1.588126118353183,
2.750715624185099
],
[
2.198557000000002,
4.764378355059549,
7.475552958879916e-7
],
[
4.397114000000001,
3.176252236706366,
... | [
[
4.397114,
0,
2.6924557927930076e-16
],
[
1.8240749840026057e-15,
4.764378355059549,
-2.7507146274447045
],
[
0,
0,
5.501430750000001
]
] | [
38,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.523242 | 0 | 0 | 191 | 191 | [
"Sr",
"Pt"
] |
mp-672644 | mp-672644 | KNO3 | # generated using pymatgen
data_KNO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60223500
_cell_length_b 6.40508500
_cell_length_c 9.26819600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KN... | # generated using pymatgen
data_KNO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60223500
_cell_length_b 6.40508500
_cell_length_c 9.26819600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KN... | [
[
1.40055875,
0.87087378711,
3.614170102984
],
[
4.20167625,
2.33166871289,
8.248268102984
],
[
1.4005587499999999,
4.07341628711,
1.0199278970160004
],
[
4.20167625,
5.53421121289,
5.654025897016
],
[
4.20167625,
5.670876511535,
1.24330068... | [
[
5.602235,
0,
3.4303795804106364e-16
],
[
-3.9219834217583624e-16,
6.405085,
3.9219834217583624e-16
],
[
0,
0,
9.268196
]
] | [
19,
19,
19,
19,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.382399 | 3.2301 | 0.04429 | 62 | 62 | [
"K",
"N",
"O"
] |
mp-567413 | mp-567413 | TbInPt | # generated using pymatgen
data_TbInPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73105832
_cell_length_b 7.73105832
_cell_length_c 3.85500800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000277
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbInPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73105832
_cell_length_b 7.73105832
_cell_length_c 3.85500800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5220772634031303e-15,
3.975577776179725,
2.2953011555306966
],
[
2.5633388124076987e-15,
6.695292716377631,
-0.7250724429697557
],
[
1.0412615490045688e-15,
2.719714940197907,
-1.5702280651847715
],
[
1.927504000000002,
4.948256511429634,
-2.8568770694... | [
[
3.855008,
0,
2.3605116039437203e-16
],
[
2.5633388124076987e-15,
6.695292716377631,
-3.8655288363119156
],
[
0,
0,
7.73105832
]
] | [
65,
65,
65,
49,
49,
49,
78,
78,
78
] | [
1,
1,
1
] | -0.991303 | 0 | 0 | 189 | 189 | [
"In",
"Pt",
"Tb"
] |
mp-1187509 | mp-1187509 | YbYPt2 | # generated using pymatgen
data_YbYPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90354653
_cell_length_b 4.90354653
_cell_length_c 4.90354653
_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_YbYPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93466201
_cell_length_b 6.93466201
_cell_length_c 6.93466201
_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
],
[
2.831063909079354,
2.001864488082508,
4.903546529999998
],
[
4.2465958636190315,
3.0027967321237616,
7.355319794999997
],
[
1.415531954539677,
1.000932244041253,
2.4517732649999995
]
] | [
[
4.246595863619032,
0,
2.451773264999999
],
[
1.4155319545396767,
4.003728976165015,
2.451773264999999
],
[
0,
0,
4.903546529999999
]
] | [
70,
39,
78,
78
] | [
1,
1,
1
] | -1.17012 | 0 | 0 | 225 | 225 | [
"Pt",
"Y",
"Yb"
] |
mp-1222500 | mp-1222500 | Li3Sn11Pd4 | # generated using pymatgen
data_Li3Sn11Pd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69389627
_cell_length_b 6.69389627
_cell_length_c 8.72374200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.87803235
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li3Sn11Pd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.39378600
_cell_length_b 9.53885600
_cell_length_c 8.72374200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
6.6416255934843615,
3.340758907191024,
4.361871000000001
],
[
3.238590663609192,
6.692039383744393,
4.361871000000001
],
[
2.17765325312586,
2.211283160985998,
8.723742
],
[
1.064873772225044,
1.0813188177304298,
2.7669441451079986
],
[
5.5475443... | [
[
6.693896270000001,
0,
4.098829320439954e-16
],
[
-0.10257696953611364,
6.693110281389416,
4.0988293204399534e-16
],
[
0,
0,
8.723742
]
] | [
3,
3,
3,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.366831 | 0 | 0.00167 | 38 | 38 | [
"Li",
"Pd",
"Sn"
] |
mp-21418 | mp-21418 | MnSnPt | # generated using pymatgen
data_MnSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39934828
_cell_length_b 4.39934828
_cell_length_c 4.39934828
_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_MnSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22161800
_cell_length_b 6.22161800
_cell_length_c 6.22161800
_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
],
[
2.5399649137169162,
1.796026414465137,
4.399348279999999
],
[
1.2699824568584586,
0.8980132072325685,
2.1996741399999995
]
] | [
[
3.8099473705753755,
0,
2.1996741400000004
],
[
1.2699824568584586,
3.5920528289302722,
2.1996741400000004
],
[
0,
0,
4.39934828
]
] | [
25,
50,
78
] | [
1,
1,
1
] | -0.333622 | 0 | 0.047964 | 216 | 216 | [
"Mn",
"Sn",
"Pt"
] |
mvc-14047 | mvc-14047 | MnS2 | # generated using pymatgen
data_MnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59147669
_cell_length_b 7.59147669
_cell_length_c 7.59147656
_cell_angle_alpha 25.50727789
_cell_angle_beta 25.50727789
_cell_angle_gamma 25.50728271
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn... | # generated using pymatgen
data_MnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35177967
_cell_length_b 3.35177967
_cell_length_c 22.02206576
_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
],
[
1.8956761331049072,
1.1318609649735862,
6.80774017851528
],
[
2.9242111627075005,
1.745973592539543,
2.263609596152088
]
] | [
[
3.2690852867171625,
0,
0.7399366073336843
],
[
1.5508020090952448,
2.8778345575131286,
0.7399366073336843
],
[
0,
0,
7.59147656
]
] | [
25,
16,
16
] | [
1,
1,
1
] | -0.889521 | 0 | 0 | 166 | 166 | [
"Mn",
"S"
] |
mvc-11950 | mvc-11950 | CaNd2Ti2Mn2O12 | # generated using pymatgen
data_CaNd2Ti2Mn2O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37214000
_cell_length_b 5.43897452
_cell_length_c 7.67297569
_cell_angle_alpha 89.74537270
_cell_angle_beta 89.92686605
_cell_angle_gamma 89.55979895
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_CaNd2Ti2Mn2O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37214000
_cell_length_b 5.43897452
_cell_length_c 7.67297569
_cell_angle_alpha 89.74537270
_cell_angle_beta 89.92686605
_cell_angle_gamma 89.55979895
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
5.392284864369682,
5.237912533684837,
1.9454613149610154
],
[
0.05615487466166655,
0.23230033937139294,
5.754651930069102
],
[
2.763065508823327,
2.47547360615862,
1.935579459235152
],
[
0.05682102364878635,
2.766697477014132,
7.561751385769538
],
[
... | [
[
5.372135623669992,
0,
0.006857149249137804
],
[
0.04175618127230193,
5.438760520963498,
0.024171184159270633
],
[
0,
0,
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] | [
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60,
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22,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.059773 | 1.3218 | 0.070667 | 1 | 1 | [
"Ca",
"Mn",
"Nd",
"O",
"Ti"
] |
mp-752561 | mp-752561 | SbO2F | # generated using pymatgen
data_SbO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10515950
_cell_length_b 5.10515950
_cell_length_c 5.55783135
_cell_angle_alpha 60.63550736
_cell_angle_beta 60.63550736
_cell_angle_gamma 61.70833419
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SbO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.76530800
_cell_length_b 5.23641000
_cell_length_c 5.55783135
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.83415800
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1601741519833233,
2.914213787937982,
-1.4138792311488912
],
[
3.689549670033459,
1.065284206125881,
1.2683330469520657
],
[
0.12396560375274158,
0.4057771928960111,
1.995058592972498
],
[
2.2863318586063217,
1.955777228662853,
0.26766556847029427
],
... | [
[
4.582002688927563,
0,
-2.251200763837117
],
[
-2.837994476581507,
4.233769736924048,
-0.28919662176310773
],
[
0,
0,
5.396791435508083
]
] | [
51,
51,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -1.987542 | 1.334 | 0.008675 | 9 | 9 | [
"F",
"O",
"Sb"
] |
mp-1019358 | mp-1019358 | ThAsS | # generated using pymatgen
data_ThAsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02632700
_cell_length_b 4.02632700
_cell_length_c 8.36825600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_ThAsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02632700
_cell_length_b 4.02632700
_cell_length_c 8.36825600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
-1.2327071182176414e-16,
2.0131635,
6.014215377664001
],
[
2.0131635,
0,
2.3540406223360004
],
[
0,
0,
0
],
[
2.0131635,
2.0131635,
2.465414236435283e-16
],
[
-1.2327071182176414e-16,
2.0131635,
3.0598528064000003
],
[
2.0131635,
... | [
[
4.026327,
0,
2.465414236435283e-16
],
[
-2.465414236435283e-16,
4.026327,
2.465414236435283e-16
],
[
0,
0,
8.368256
]
] | [
90,
90,
33,
33,
16,
16
] | [
1,
1,
1
] | -1.710205 | 0 | 0 | 129 | 129 | [
"Th",
"As",
"S"
] |
mp-646450 | mp-646450 | TbCoSn | # generated using pymatgen
data_TbCoSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58095600
_cell_length_b 7.29048000
_cell_length_c 7.39420200
_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_TbCoSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58095600
_cell_length_b 7.29048000
_cell_length_c 7.39420200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.4357169999999995,
2.1908840162399996,
3.8920121647200006
],
[
1.1452389999999995,
5.83612401624,
7.19929083528
],
[
3.4357169999999995,
1.45435598376,
0.1949111647200003
],
[
1.1452389999999997,
5.09959598376,
3.5021898352800003
],
[
3.43571699... | [
[
4.580956,
0,
2.805026551217431e-16
],
[
-4.464131498123898e-16,
7.29048,
4.464131498123898e-16
],
[
0,
0,
7.394202
]
] | [
65,
65,
65,
65,
27,
27,
27,
27,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.487064 | 0 | 0 | 62 | 62 | [
"Co",
"Sn",
"Tb"
] |
mp-1102064 | mp-1102064 | MgAl2 | # generated using pymatgen
data_MgAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.38845547
_cell_length_b 13.38845547
_cell_length_c 13.38845547
_cell_angle_alpha 162.31644372
_cell_angle_beta 162.31644372
_cell_angle_gamma 25.10964236
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_MgAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11578200
_cell_length_b 4.11578200
_cell_length_c 26.13663399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.349037872209396,
1.3478303717549809,
8.141163819001198
],
[
3.6449794799997046,
3.7342716350795016,
10.043653553541883
],
[
2.702066971547446,
0.6850104309788116,
3.982047762915438
],
[
0.32348545033097503,
0.33140997038808484,
2.0795580280428805
],
... | [
[
4.066872378591502,
0,
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],
[
-0.09840744826082243,
4.065681605467586,
-0.6326219445394954
],
[
0,
0,
13.38845547
]
] | [
12,
12,
12,
12,
13,
13,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | 0.040584 | 0 | 0.06254 | 141 | 141 | [
"Al",
"Mg"
] |
mp-19365 | mp-19365 | Ba3V2O8 | # generated using pymatgen
data_Ba3V2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96305042
_cell_length_b 7.96305042
_cell_length_c 7.96305084
_cell_angle_alpha 43.48971901
_cell_angle_beta 43.48971901
_cell_angle_gamma 43.48971941
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ba3V2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90020805
_cell_length_b 5.90020805
_cell_length_c 21.59292019
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.5979420590670228,
1.0206803502960267,
3.9567330091872135
],
[
6.186682307335223,
3.9517234237566874,
8.378067183199622
],
[
0,
0,
0
],
[
4.613907938844779,
2.9471188548621727,
4.358234409571516
],
[
3.1707164275574664,
2.0252849191905407,
... | [
[
5.480365641433721,
0,
2.1858746761934174
],
[
2.3042587249685256,
4.972403774052713,
2.1858746761934174
],
[
0,
0,
7.96305084
]
] | [
56,
56,
56,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.018911 | 3.7997 | 0 | 166 | 166 | [
"Ba",
"V",
"O"
] |
mp-1079248 | mp-1079248 | K3NaH4 | # generated using pymatgen
data_K3NaH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52349100
_cell_length_b 5.52349100
_cell_length_c 5.52349100
_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_K3NaH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52349100
_cell_length_b 5.52349100
_cell_length_c 5.52349100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
2.7617455
],
[
-1.6910813933173033e-16,
2.7617455,
1.6910813933173033e-16
],
[
2.7617455,
0,
1.6910813933173033e-16
],
[
2.7617455,
2.7617455,
2.7617455000000004
],
[
0,
0,
0
],
[
2.7617455,
2.7617455,
3.382162786634... | [
[
5.523491,
0,
3.3821627866346066e-16
],
[
-3.3821627866346066e-16,
5.523491,
3.3821627866346066e-16
],
[
0,
0,
5.523491
]
] | [
19,
19,
19,
11,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.241107 | 2.6032 | 0.035996 | 221 | 221 | [
"H",
"K",
"Na"
] |
mp-1030567 | mp-1030567 | MoW3(Se3S)2 | # generated using pymatgen
data_MoW3(Se3S)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28692651
_cell_length_b 3.28692651
_cell_length_c 37.38653000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001017
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_MoW3(Se3S)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28692651
_cell_length_b 3.28692651
_cell_length_c 37.38653000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0,
0,
33.87492539669
],
[
0,
0,
19.8279461855
],
[
1.6434630023676504,
0.9488540012966218,
26.851005846
],
[
1.6434630023676504,
0.9488540012966218,
12.803316290739998
],
[
0,
0,
11.106715559339998
],
[
1.6434630023676504,
0.9... | [
[
3.286926004735301,
0,
9.311103566759257e-16
],
[
-1.6434630023676515,
2.846562003889865,
2.0126620147520402e-16
],
[
0,
0,
37.38653
]
] | [
42,
74,
74,
74,
34,
34,
34,
34,
34,
34,
16,
16
] | [
1,
1,
1
] | -0.960375 | 0.649 | 0.073266 | 156 | 156 | [
"Mo",
"S",
"Se",
"W"
] |
mp-7068 | mp-7068 | Sr3(AlSi)2 | # generated using pymatgen
data_Sr3(AlSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.16067058
_cell_length_b 10.16067058
_cell_length_c 10.16067058
_cell_angle_alpha 156.11770985
_cell_angle_beta 152.46606135
_cell_angle_gamma 36.76316588
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Sr3(AlSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20462400
_cell_length_b 4.83594200
_cell_length_c 19.28449399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.8134389322263398,
4.690703538392521,
8.574861541021978
],
[
0.7162029045837403,
0.8680287618901513,
3.386571575277804
],
[
3.154055370525231,
3.8226747765023696,
4.753307283411673
],
[
3.732776635044446,
2.031238806747805,
7.489795743850397
],
[
... | [
[
4.113638685765264,
0,
-0.8699653646649994
],
[
-0.24338041065629223,
4.690703538392521,
-1.1508263566455215
],
[
0,
0,
10.160670579999998
]
] | [
38,
38,
38,
13,
13,
14,
14
] | [
1,
1,
1
] | -0.379843 | 0 | 0 | 71 | 71 | [
"Sr",
"Al",
"Si"
] |
mp-763268 | mp-763268 | MnOF | # generated using pymatgen
data_MnOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80265002
_cell_length_b 14.19443806
_cell_length_c 3.08233000
_cell_angle_alpha 90.00000404
_cell_angle_beta 89.99996948
_cell_angle_gamma 90.01026909
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MnOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08233000
_cell_length_b 4.80265002
_cell_length_c 14.19443806
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
0.0000031675637223428216,
0.160014690796246,
14.182387272553555
],
[
3.0823168787728523,
4.29995657334183,
4.705744502115129
],
[
3.0823270260271802,
0.2034258436297676,
9.467031335792676
],
[
1.5411538411202805,
2.1973420204074112,
2.3736188140380703
... | [
[
3.0823299999999922,
0,
2.1733910071558797e-7
],
[
0.0000025581884445765863,
4.802649942861102,
0.0008607762290515521
],
[
0,
0,
14.19443806
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.333999 | 0 | 0.053079 | 31 | 31 | [
"F",
"Mn",
"O"
] |
mp-1182902 | mp-1182902 | AlF3 | # generated using pymatgen
data_AlF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62801800
_cell_length_b 5.19328110
_cell_length_c 5.85743765
_cell_angle_alpha 65.72726760
_cell_angle_beta 88.29245668
_cell_angle_gamma 87.52919499
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al... | # generated using pymatgen
data_AlF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62801800
_cell_length_b 5.19328110
_cell_length_c 5.85743765
_cell_angle_alpha 65.72726760
_cell_angle_beta 88.29245668
_cell_angle_gamma 87.52919499
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al... | [
[
0.05821991045391897,
1.703874720286271,
2.3271971352008882
],
[
3.728528123506769,
3.02759917079372,
5.773204557947697
],
[
0,
0,
2.928718825
],
[
0.08017053543283455,
2.3657369455399953,
3.9961472936384395
],
[
1.9150920435956813,
3.05155462... | [
[
3.626406963095019,
0,
0.10810710587170656
],
[
0.1603410708656691,
4.7314738910799905,
2.134856937276879
],
[
0,
0,
5.85743765
]
] | [
13,
13,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.828821 | 7.5019 | 0.041549 | 2 | 2 | [
"Al",
"F"
] |
mp-989647 | mp-989647 | YReN3 | # generated using pymatgen
data_YReN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40331000
_cell_length_b 5.63008900
_cell_length_c 7.72468500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YReN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40331000
_cell_length_b 5.63008900
_cell_length_c 7.72468500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
2.63910088013,
2.471220594859,
1.9311712500000002
],
[
0.06255411986999969,
5.286265094859,
1.9311712500000002
],
[
2.76420911987,
3.1588684051410003,
5.793513750000001
],
[
5.340755880130001,
0.343823905141,
5.793513750000001
],
[
2.701655,
... | [
[
5.40331,
0,
3.3085731481504427e-16
],
[
-3.447435236382361e-16,
5.630089,
3.447435236382361e-16
],
[
0,
0,
7.724685
]
] | [
39,
39,
39,
39,
75,
75,
75,
75,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.888024 | 0 | 0 | 62 | 62 | [
"N",
"Re",
"Y"
] |
mp-19055 | mp-19055 | HoCrO4 | # generated using pymatgen
data_HoCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68862599
_cell_length_b 6.68862599
_cell_length_c 6.68862599
_cell_angle_alpha 135.72936318
_cell_angle_beta 135.72936318
_cell_angle_gamma 64.39902259
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04048600
_cell_length_b 5.04048600
_cell_length_c 11.31980001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9482113423982657,
2.3023122336269095,
-1.8992315603505596
],
[
0.5878246362030405,
3.4534683504403643,
1.4450814343844418
],
[
0,
0,
0
],
[
3.3085980485934914,
1.1511561168134548,
1.4450814349144379
],
[
2.493926240249087,
3.575200807481153... | [
[
4.668984754788717,
0,
-1.8992315598205642
],
[
-0.7725620699921847,
4.604624467253819,
-1.8992315608805552
],
[
0,
0,
6.688625989999999
]
] | [
67,
67,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.759884 | 0.0656 | 0.022587 | 88 | 88 | [
"Cr",
"Ho",
"O"
] |
mp-1113574 | mp-1113574 | Cs2AgBiI6 | # generated using pymatgen
data_Cs2AgBiI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.66468709
_cell_length_b 8.66468709
_cell_length_c 8.66468709
_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_Cs2AgBiI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.25371800
_cell_length_b 12.25371800
_cell_length_c 12.25371800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.5012797119276877,
1.768671845948404,
4.332343545000002
],
[
7.5038391357830605,
5.306015537845205,
12.997030634999998
],
[
5.002559423855374,
3.5373436918968033,
8.664687090000001
],
[
0,
0,
0
],
[
3.767227399728526,
5.284366994450798,
... | [
[
7.503839135783061,
0,
4.3323435450000005
],
[
2.5012797119276855,
7.074687383793607,
4.332343545
],
[
0,
0,
8.664687089999997
]
] | [
55,
55,
47,
83,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.090429 | 1.4279 | 0.029337 | 225 | 225 | [
"Ag",
"Bi",
"Cs",
"I"
] |
mp-557691 | mp-557691 | La2O3 | # generated using pymatgen
data_La2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62222405
_cell_length_b 7.62222405
_cell_length_c 9.22427377
_cell_angle_alpha 80.02384399
_cell_angle_beta 80.02384399
_cell_angle_gamma 28.85398649
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_La2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.76372801
_cell_length_b 3.79809600
_cell_length_c 9.22427377
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.30447868
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-6.147529829844751e-16,
4.496662395340672,
7.130670247004745
],
[
1.8990480007213935,
1.9534904734978604,
4.188027530837835
],
[
1.8990480007213928,
2.7661399539665448,
0.7731421664035454
],
[
7.330654524636484e-16,
0.4786477260287427,
7.40318808300665
... | [
[
3.7980960014427865,
0,
2.325663055510635e-16
],
[
-1.8990480007213948,
7.262802349307219,
-1.3204613565917092
],
[
0,
0,
9.22427377
]
] | [
57,
57,
57,
57,
57,
57,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.844539 | 3.4658 | 0.029604 | 12 | 12 | [
"La",
"O"
] |
mp-22481 | mp-22481 | KIn4 | # generated using pymatgen
data_KIn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33230985
_cell_length_b 7.33230985
_cell_length_c 7.33230985
_cell_angle_alpha 140.44531610
_cell_angle_beta 140.44531610
_cell_angle_gamma 57.17776987
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KIn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96200600
_cell_length_b 4.96200600
_cell_length_c 12.87664800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
0,
0,
0
],
[
0.7145418628161533,
3.47259537263829,
1.9871817186460896
],
[
3.3510608543069824,
1.1575317908794298,
1.987181718759116
],
[
1.5733557267049165,
1.7918221712640494,
4.375592108839514
],
[
2.492246990418219,
2.8383049922536703,
... | [
[
4.669320350052397,
0,
-1.6789732061843698
],
[
-0.6037176329292608,
4.63012716351772,
-1.6789732064104226
],
[
0,
0,
7.332309849999999
]
] | [
19,
49,
49,
49,
49
] | [
1,
1,
1
] | -0.116202 | 0 | 0 | 139 | 139 | [
"In",
"K"
] |
mp-1641568 | mp-1641568 | LaZnFeMoO6 | # generated using pymatgen
data_LaZnFeMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53464777
_cell_length_b 7.77597074
_cell_length_c 5.96970040
_cell_angle_alpha 89.86284095
_cell_angle_beta 90.02479067
_cell_angle_gamma 89.42667366
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LaZnFeMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53464777
_cell_length_b 5.96970040
_cell_length_c 9.49930326
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.06086350
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
5.416818333125324,
0.4171315767367235,
5.796788098615394
],
[
2.651704025840783,
2.5717870527483986,
1.9254960945095274
],
[
2.6393454920596167,
2.305783962547159,
5.771358650348996
],
[
5.410889760074941,
0.6744010211881843,
1.8611848312566883
],
[
... | [
[
5.534370683802704,
0,
-0.055381154115493804
],
[
-0.002726095980827896,
5.969682672439692,
-0.014290714963062596
],
[
0,
0,
7.775970739999999
]
] | [
57,
57,
30,
30,
26,
26,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.312521 | 1.8952 | 0.078572 | 7 | 7 | [
"Fe",
"La",
"Mo",
"O",
"Zn"
] |
mp-1205832 | mp-1205832 | Ba2ZrUO6 | # generated using pymatgen
data_Ba2ZrUO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15130574
_cell_length_b 6.15130574
_cell_length_c 6.15130574
_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_Ba2ZrUO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.69926000
_cell_length_b 8.69926000
_cell_length_c 8.69926000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.327187037285035,
3.7668900787133213,
9.22695861
],
[
1.7757290124283454,
1.2556300262377749,
3.07565287
],
[
0,
0,
0
],
[
3.5514580248566903,
2.511260052475548,
6.15130574
],
[
2.6482157053948874,
3.7886375907677605,
4.5868441511458
]... | [
[
5.327187037285035,
0,
3.0756528700000008
],
[
1.775729012428345,
5.022520104951095,
3.0756528700000003
],
[
0,
0,
6.151305739999999
]
] | [
56,
56,
40,
92,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.54053 | 0 | 0.022284 | 225 | 225 | [
"Ba",
"O",
"U",
"Zr"
] |
mp-568629 | mp-568629 | YbAg | # generated using pymatgen
data_YbAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66677600
_cell_length_b 5.96638400
_cell_length_c 7.50634500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb... | # generated using pymatgen
data_YbAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66677600
_cell_length_b 5.96638400
_cell_length_c 7.50634500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb... | [
[
3.5000819999999995,
5.144341578864,
6.14622531138
],
[
3.5000819999999995,
3.805234421136,
2.39305281138
],
[
1.166694,
0.822042421136,
1.36011968862
],
[
1.1666939999999997,
2.161149578864,
5.11329218862
],
[
1.1666939999999997,
5.1329099871... | [
[
4.666776,
0,
2.857576145368844e-16
],
[
-3.6533565340419906e-16,
5.966384,
3.6533565340419906e-16
],
[
0,
0,
7.506345
]
] | [
70,
70,
70,
70,
47,
47,
47,
47
] | [
1,
1,
1
] | -0.413806 | 0 | 0.001356 | 62 | 62 | [
"Ag",
"Yb"
] |
mp-1227455 | mp-1227455 | Be(GaO2)2 | # generated using pymatgen
data_Be(GaO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03395400
_cell_length_b 7.78447500
_cell_length_c 7.85704818
_cell_angle_alpha 60.83877007
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Be(GaO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78447500
_cell_length_b 3.03395400
_cell_length_c 7.85704818
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.16122993
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.7584884999999999,
1.1907041061806047,
5.379259969245143
],
[
2.2754654999999997,
5.607104218668703,
-1.3153441365584353
],
[
0.7584884999999999,
1.422366616083144,
2.376993431530434
],
[
0.7584884999999995,
4.013500810882605,
4.360193411541371
],
[... | [
[
3.033954,
0,
1.8577610274301545e-16
],
[
-4.162457103121968e-16,
6.797808324849308,
-3.793132347313291
],
[
0,
0,
7.85704818
]
] | [
4,
4,
31,
31,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.477111 | 2.6498 | 0.032124 | 11 | 11 | [
"Be",
"Ga",
"O"
] |
mp-5688 | mp-5688 | Er(FeSi)2 | # generated using pymatgen
data_Er(FeSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49460852
_cell_length_b 5.49460852
_cell_length_c 5.49460852
_cell_angle_alpha 137.88898988
_cell_angle_beta 137.88898988
_cell_angle_gamma 61.07305827
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Er(FeSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94812000
_cell_length_b 3.94812000
_cell_length_c 9.46507200
_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
],
[
2.6268691236387043,
0.9109562508491444,
1.3288545658806328
],
[
0.5115770371067788,
2.732868752547434,
1.3288545658304427
],
[
1.9876815223234197,
2.3077546208761652,
-0.3314767246888687
],
[
1.1507646384220642,
1.336070382520413... | [
[
3.6845151669046676,
0,
-1.418449694094272
],
[
-0.546069006159184,
3.6438250033965787,
-1.4184496941946518
],
[
0,
0,
5.494608519999999
]
] | [
68,
26,
26,
14,
14
] | [
1,
1,
1
] | -0.651202 | 0 | 0 | 139 | 139 | [
"Er",
"Fe",
"Si"
] |
mp-29188 | mp-29188 | VHgO3 | # generated using pymatgen
data_VHgO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65000400
_cell_length_b 5.07219944
_cell_length_c 8.79435864
_cell_angle_alpha 92.74675440
_cell_angle_beta 101.57160639
_cell_angle_gamma 92.81175322
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_VHgO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65000400
_cell_length_b 5.07219944
_cell_length_c 8.79435864
_cell_angle_alpha 92.74675440
_cell_angle_beta 101.57160639
_cell_angle_gamma 92.81175322
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2947154685768507,
1.9648764144686257,
7.0026602085842375
],
[
0.9773551356051153,
3.0923820816645176,
0.8164675185863
],
[
0.47247767695461435,
0.902184572159176,
3.582499250391924
],
[
2.7995929272273514,
4.155073923973967,
4.2366284767786135
],
[... | [
[
3.575816850680615,
0,
-0.7321632675876116
],
[
-0.30374624649864906,
5.0572584961331435,
-0.2430676452418509
],
[
0,
0,
8.79435864
]
] | [
23,
23,
80,
80,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.78933 | 2.2382 | 0 | 2 | 2 | [
"Hg",
"O",
"V"
] |
mp-971788 | mp-971788 | VRu3 | # generated using pymatgen
data_VRu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46507630
_cell_length_b 5.46507630
_cell_length_c 4.25814500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000367
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_VRu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46507630
_cell_length_b 5.46507630
_cell_length_c 4.25814500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
1.064536250000001,
3.15526315626093,
2.021059175374087e-7
],
[
3.1936087500000006,
1.5776315781304644,
2.7325382510529597
],
[
3.1936087500000014,
3.9288800427024544,
-1.3399435508040476
],
[
3.1936087500000006,
1.6080293833778823,
1.030000480722906e-7
... | [
[
4.258145,
0,
2.607361822277653e-16
],
[
1.8120212635407075e-15,
4.732894734391396,
-2.732537846841124
],
[
0,
0,
5.4650763
]
] | [
23,
23,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.117695 | 0 | 0 | 194 | 194 | [
"Ru",
"V"
] |
mp-557480 | mp-557480 | Te2SO7 | # generated using pymatgen
data_Te2SO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00024700
_cell_length_b 6.94551600
_cell_length_c 8.79615400
_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_Te2SO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00024700
_cell_length_b 6.94551600
_cell_length_c 8.79615400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8667178137449996,
5.701330991339999,
7.063250088922
],
[
3.366841313745,
1.24418500866,
6.130980911078001
],
[
0.8667178137449996,
5.701330991339999,
1.7329039110780002
],
[
3.366841313745,
1.24418500866,
2.665173088922
],
[
3.476511731196,
... | [
[
5.000247,
0,
3.0617682417480777e-16
],
[
-4.252901968913364e-16,
6.945516,
4.252901968913364e-16
],
[
0,
0,
8.796154
]
] | [
52,
52,
52,
52,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.678556 | 2.8813 | 0.013964 | 31 | 31 | [
"O",
"S",
"Te"
] |
mp-1174791 | mp-1174791 | Li6Mn3CoO10 | # generated using pymatgen
data_Li6Mn3CoO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04578000
_cell_length_b 5.15624230
_cell_length_c 7.66526415
_cell_angle_alpha 103.97265515
_cell_angle_beta 107.38041291
_cell_angle_gamma 100.55386012
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Li6Mn3CoO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04578000
_cell_length_b 5.15624230
_cell_length_c 7.66526415
_cell_angle_alpha 103.97265515
_cell_angle_beta 107.38041291
_cell_angle_gamma 100.55386012
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
0.2813695915923476,
2.3929107717305436,
5.97887467796352
],
[
3.1871925591312293,
2.4595843980139027,
-0.997477499413217
],
[
1.222792402115217,
2.4168155417946253,
1.1108225547213098
],
[
-0.6615870769922052,
2.3668319662401114,
3.1713567595212435
],
... | [
[
4.8154023127879615,
0,
-1.5072479472191473
],
[
-1.37929684611922,
4.8098128901571915,
-1.2450200111936292
],
[
0,
0,
7.66526415
]
] | [
3,
3,
3,
3,
3,
3,
25,
25,
25,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.045369 | 0.9631 | 0.045171 | 1 | 1 | [
"Co",
"Li",
"Mn",
"O"
] |
mp-1077082 | mp-1077082 | TbCdNi4 | # generated using pymatgen
data_TbCdNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97366465
_cell_length_b 4.97366465
_cell_length_c 4.97366465
_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_TbCdNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03382400
_cell_length_b 7.03382400
_cell_length_c 7.03382400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.307319936804638,
3.0457351360545717,
7.460496974999999
],
[
0,
0,
0
],
[
2.871543752989801,
3.56527663556276,
4.97366465
],
[
2.1480389158847895,
1.51889592940987,
3.720517512612274
],
[
2.1480389158847895,
1.51889592940987,
6.226811787... | [
[
4.307319936804639,
0,
2.4868323249999995
],
[
1.435773312268212,
4.060980181406095,
2.486832325
],
[
0,
0,
4.973664649999999
]
] | [
65,
48,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.348476 | 0 | 0 | 216 | 216 | [
"Cd",
"Ni",
"Tb"
] |
mp-777655 | mp-777655 | LiMnF3 | # generated using pymatgen
data_LiMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67262023
_cell_length_b 6.67262023
_cell_length_c 5.92977991
_cell_angle_alpha 88.39624880
_cell_angle_beta 88.39624880
_cell_angle_gamma 84.41016818
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.88542000
_cell_length_b 8.96515000
_cell_length_c 5.92977991
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.16528437
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.7234154967836793,
2.18403549155646,
2.4277038563844995
],
[
3.077060342115447,
4.461916335938574,
2.7077535710161342
],
[
3.0190196699995844,
2.1768324491246664,
4.780779001363614
],
[
5.372664515331353,
4.454713293506781,
5.060828715995249
],
[
... | [
[
5.927457125350605,
0,
0.1659572480187297
],
[
0.1686228867644266,
6.638748785063241,
0.6499550943610186
],
[
0,
0,
6.67262023
]
] | [
3,
3,
3,
3,
25,
25,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.98886 | 3.296 | 0.058512 | 12 | 12 | [
"F",
"Li",
"Mn"
] |
mp-23273 | mp-23273 | TeI | # generated using pymatgen
data_TeI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41461000
_cell_length_b 8.82415888
_cell_length_c 10.18074354
_cell_angle_alpha 103.28085015
_cell_angle_beta 89.87203929
_cell_angle_gamma 104.02203564
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TeI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41461000
_cell_length_b 8.82415888
_cell_length_c 10.18074354
_cell_angle_alpha 103.28085015
_cell_angle_beta 89.87203929
_cell_angle_gamma 104.02203564
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
8.43394643204673,
6.313352680042276,
9.888190696122996
],
[
2.114170656427494,
2.005577633593098,
2.338470617746649
],
[
4.317922690077775,
0.04436485536261746,
8.180661088219429
],
[
6.230194398396448,
8.274565458272757,
4.046000225650218
],
[
6... | [
[
8.414589014861813,
0,
0.018792633314920537
],
[
2.1335280736124123,
8.318930313635375,
2.027125140554725
],
[
0,
0,
10.18074354
]
] | [
52,
52,
52,
52,
52,
52,
52,
52,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.253996 | 0.8736 | 0.017392 | 2 | 2 | [
"I",
"Te"
] |
mp-1219435 | mp-1219435 | Sc2FeB2Ru4Rh | # generated using pymatgen
data_Sc2FeB2Ru4Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.33195300
_cell_length_b 9.33195300
_cell_length_c 3.02948800
_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_Sc2FeB2Ru4Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.33195300
_cell_length_b 9.33195300
_cell_length_c 3.02948800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.0294879999999997,
6.309184112052001,
1.6432076120520005
],
[
-1.8509121215938613e-16,
3.0227688879480006,
7.688745387948001
],
[
-1.0061744712170238e-16,
1.6432076120520003,
3.022768887948
],
[
-4.707998714404746e-16,
7.688745387948,
6.309184112052001
... | [
[
3.029488,
0,
1.8550263911276585e-16
],
[
-5.714173185621771e-16,
9.331953,
5.714173185621771e-16
],
[
0,
0,
9.331953
]
] | [
21,
21,
21,
21,
26,
26,
5,
5,
5,
5,
44,
44,
44,
44,
44,
44,
44,
44,
45,
45
] | [
1,
1,
1
] | -0.516436 | 0 | 0.035762 | 127 | 127 | [
"B",
"Fe",
"Rh",
"Ru",
"Sc"
] |
mp-752970 | mp-752970 | VOF2 | # generated using pymatgen
data_VOF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03578500
_cell_length_b 7.61361178
_cell_length_c 5.25584478
_cell_angle_alpha 92.56614508
_cell_angle_beta 89.99995159
_cell_angle_gamma 89.99964325
_symmetry_Int_Tables_number 1
_chemical_formula_structural VO... | # generated using pymatgen
data_VOF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25584478
_cell_length_b 5.03578500
_cell_length_c 7.61361178
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.56614508
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VO... | [
[
2.5186004620993585,
2.6246465379883053,
3.689419485517999
],
[
2.5186407495369214,
2.625675650534657,
7.495882322501596
],
[
0.00032316025066081303,
5.250448202304149,
3.571576882080641
],
[
0.00017625282344692705,
0.0003097838787486159,
0.00047338846532... | [
[
5.0357849999023845,
0,
0.00003135512447721961
],
[
0.00000590593740872404,
5.250574216085335,
-0.2353184072660864
],
[
0,
0,
7.61361178
]
] | [
23,
23,
23,
23,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.796726 | 0.2907 | 0.063617 | 13 | 13 | [
"F",
"O",
"V"
] |
mp-1210650 | mp-1210650 | LuZnRh | # generated using pymatgen
data_LuZnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03335200
_cell_length_b 6.86974000
_cell_length_c 8.04517200
_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_LuZnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03335200
_cell_length_b 6.86974000
_cell_length_c 8.04517200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0083379999999997,
3.6218711925400005,
1.4597723238840004
],
[
3.0250139999999996,
3.24786880746,
6.585399676116001
],
[
3.025013999999999,
6.68273880746,
5.482358323884001
],
[
1.008338,
0.18700119254,
2.5628136761160003
],
[
1.0083379999999997... | [
[
4.033352,
0,
2.4697158083172875e-16
],
[
-4.206502550987269e-16,
6.86974,
4.206502550987269e-16
],
[
0,
0,
8.045172
]
] | [
71,
71,
71,
71,
30,
30,
30,
30,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.762669 | 0 | 0 | 62 | 62 | [
"Lu",
"Rh",
"Zn"
] |
mp-24152 | mp-24152 | HoH2 | # generated using pymatgen
data_HoH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64944881
_cell_length_b 3.64944881
_cell_length_c 3.64944881
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho... | # generated using pymatgen
data_HoH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16110000
_cell_length_b 5.16110000
_cell_length_c 5.16110000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho... | [
[
0,
0,
0
],
[
1.05350512642363,
0.7449406189089391,
1.8247244049999995
],
[
3.16051537927089,
2.2348218567268185,
5.4741732149999995
]
] | [
[
3.1605153792708895,
0,
1.8247244049999995
],
[
1.0535051264236306,
2.979762475635758,
1.8247244049999993
],
[
0,
0,
3.64944881
]
] | [
67,
1,
1
] | [
1,
1,
1
] | -0.806656 | 0 | 0 | 225 | 225 | [
"Ho",
"H"
] |
mp-1112480 | mp-1112480 | K2AgAsCl6 | # generated using pymatgen
data_K2AgAsCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35260803
_cell_length_b 7.35260803
_cell_length_c 7.35260803
_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_K2AgAsCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.39815799
_cell_length_b 10.39815799
_cell_length_c 10.39815799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.1225151126831503,
1.5008448293491892,
3.676304015
],
[
6.367545338049456,
4.502534488047559,
11.028912045000002
],
[
4.245030225366304,
3.001689658698374,
7.352608030000001
],
[
0,
0,
0
],
[
3.1475243559303254,
4.55379734403881,
5.45167... | [
[
6.367545338049457,
0,
3.6763040150000013
],
[
2.122515112683152,
6.003379317396743,
3.676304015000001
],
[
0,
0,
7.35260803
]
] | [
19,
19,
47,
33,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.507349 | 1.5315 | 0.013737 | 225 | 225 | [
"Ag",
"As",
"Cl",
"K"
] |
mp-867149 | mp-867149 | Sr2CdSn | # generated using pymatgen
data_Sr2CdSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74068176
_cell_length_b 5.74068176
_cell_length_c 5.74068176
_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_Sr2CdSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.11855000
_cell_length_b 8.11855000
_cell_length_c 8.11855000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6571920797339892,
1.1718117573085387,
2.8703408800000005
],
[
4.971576239201963,
3.5154352719256203,
8.611022640000002
],
[
3.3143841594679757,
2.3436235146170796,
5.740681760000001
],
[
0,
0,
0
]
] | [
[
4.971576239201963,
0,
2.870340880000001
],
[
1.6571920797339874,
4.687247029234161,
2.8703408800000005
],
[
0,
0,
5.74068176
]
] | [
38,
38,
48,
50
] | [
1,
1,
1
] | -0.538111 | 0.0712 | 0 | 225 | 225 | [
"Sr",
"Cd",
"Sn"
] |
mp-1224263 | mp-1224263 | HfTiB4 | # generated using pymatgen
data_HfTiB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09557561
_cell_length_b 3.09557561
_cell_length_c 6.70440500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999157
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HfTiB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09557561
_cell_length_b 3.09557561
_cell_length_c 6.70440500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
3.3522025
],
[
9.956636994717423e-16,
1.7872313358210148,
1.76008062703
],
[
9.956636994717423e-16,
1.7872313358210148,
4.944324372970001
],
[
1.5477880022181982,
0.8936156679105072,
1.7600806270300002
],
[
1.54... | [
[
3.0955760044363947,
0,
8.769053131880055e-16
],
[
-1.547788002218196,
2.6808470037315217,
1.8954933811525578e-16
],
[
0,
0,
6.704405
]
] | [
72,
22,
5,
5,
5,
5
] | [
1,
1,
1
] | -1.024685 | 0 | 0.012089 | 191 | 191 | [
"B",
"Hf",
"Ti"
] |
mp-1023125 | mp-1023125 | MgCuO2 | # generated using pymatgen
data_MgCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61254899
_cell_length_b 5.61254899
_cell_length_c 5.61254899
_cell_angle_alpha 137.76294151
_cell_angle_beta 137.76294151
_cell_angle_gamma 61.26625922
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04438600
_cell_length_b 4.04438600
_cell_length_c 9.65860800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.5210711542733072,
2.79790180073409,
1.349088273824268
],
[
1.6049651568825427,
1.8652678671560599,
-1.4571862212997264
],
[
0,
0,
0
],
[
2.6888591594917775,
0.9326339335780299,
1.3490882735762788
],
[
2.349193919989605,
2.730200038227793,
... | [
[
3.7727531621010124,
0,
-1.4571862215477154
],
[
-0.562822848335928,
3.730535734312121,
-1.4571862210517377
],
[
0,
0,
5.61254899
]
] | [
12,
12,
29,
29,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.918467 | 0 | 0.079613 | 141 | 141 | [
"Mg",
"Cu",
"O"
] |
mp-1104662 | mp-1104662 | Yb5Pt2 | # generated using pymatgen
data_Yb5Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.65072326
_cell_length_b 8.65072326
_cell_length_c 7.57975923
_cell_angle_alpha 82.90297957
_cell_angle_beta 82.90297957
_cell_angle_gamma 44.04283543
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Yb5Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.03919800
_cell_length_b 6.48723200
_cell_length_c 7.57975923
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.65876577
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8735588660938338,
6.910014687545336,
0.1917437464992829
],
[
-0.07352125276044251,
4.3581998084877,
6.500881944040285
],
[
4.76162001368476,
0.6021283098100211,
5.090093107989074
],
[
5.708700132539036,
3.153943188867657,
-1.2190450895519278
],
[
... | [
[
6.0139479357000445,
0,
-2.432408122617995
],
[
-0.37876905592145027,
7.512142997355356,
-0.9364782828936457
],
[
0,
0,
8.65072326
]
] | [
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.848269 | 0 | 0 | 15 | 15 | [
"Pt",
"Yb"
] |
mp-1185604 | mp-1185604 | LaCe3 | # generated using pymatgen
data_LaCe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80003000
_cell_length_b 4.80003000
_cell_length_c 4.80003000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LaCe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80003000
_cell_length_b 4.80003000
_cell_length_c 4.80003000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
0,
0,
0
],
[
-1.4695853438278174e-16,
2.400015,
2.400015
],
[
2.400015,
0,
2.400015
],
[
2.400015,
2.400015,
2.9391706876556347e-16
]
] | [
[
4.80003,
0,
2.9391706876556347e-16
],
[
-2.9391706876556347e-16,
4.80003,
2.9391706876556347e-16
],
[
0,
0,
4.80003
]
] | [
57,
58,
58,
58
] | [
1,
1,
1
] | 0.063956 | 0 | 0.063956 | 221 | 221 | [
"Ce",
"La"
] |
mp-1205613 | mp-1205613 | Rb3SmF6 | # generated using pymatgen
data_Rb3SmF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12304690
_cell_length_b 7.12304690
_cell_length_c 7.12304690
_cell_angle_alpha 117.51246151
_cell_angle_beta 117.51246151
_cell_angle_gamma 94.36540262
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Rb3SmF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38916800
_cell_length_b 7.38916800
_cell_length_c 9.68254001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.16446252621048874,
4.405551700902347,
-0.27109232245135384
],
[
2.1606555969521293,
1.468517233634116,
3.5615234500171704
],
[
4.32131119390426,
2.9370344672682314,
3.433875406244624e-11
],
[
0,
0,
0
],
[
4.39086762406537,
1.785650795740653... | [
[
6.317504264645902,
0,
-3.290431127497138
],
[
-3.992386141483283,
5.874068934536463,
-0.5421846449370478
],
[
0,
0,
7.123046900000001
]
] | [
37,
37,
37,
62,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.458197 | 4.9731 | 0.064241 | 139 | 139 | [
"F",
"Rb",
"Sm"
] |
mp-861934 | mp-861934 | HoAlAg2 | # generated using pymatgen
data_HoAlAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82597408
_cell_length_b 4.82597408
_cell_length_c 4.82597408
_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_HoAlAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82495800
_cell_length_b 6.82495800
_cell_length_c 6.82495800
_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
],
[
2.786277434190156,
1.9701956679829142,
4.82597408
],
[
1.3931387170950777,
0.9850978339914562,
2.412987039999999
],
[
4.179416151285234,
2.9552935019743716,
7.238961119999999
]
] | [
[
4.179416151285235,
0,
2.4129870399999995
],
[
1.3931387170950775,
3.9403913359658285,
2.4129870399999995
],
[
0,
0,
4.82597408
]
] | [
67,
13,
47,
47
] | [
1,
1,
1
] | -0.335726 | 0 | 0 | 225 | 225 | [
"Ag",
"Al",
"Ho"
] |
mp-1178368 | mp-1178368 | CuAsO3 | # generated using pymatgen
data_CuAsO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21436700
_cell_length_b 4.93147400
_cell_length_c 8.97430300
_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_CuAsO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21436700
_cell_length_b 4.93147400
_cell_length_c 8.97430300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.5098284622945986e-16,
2.465737,
1.5098284622945986e-16
],
[
-1.5098284622945986e-16,
2.465737,
4.4871515
],
[
1.6071835,
0.5219915914259999,
2.24357575
],
[
1.6071834999999999,
4.409482408574,
6.730727250000001
],
[
-2.3176772793299465e-17,
... | [
[
3.214367,
0,
1.9682321289174404e-16
],
[
-3.019656924589197e-16,
4.931474,
3.019656924589197e-16
],
[
0,
0,
8.974303
]
] | [
29,
29,
33,
33,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.27743 | 0.0781 | 0.075245 | 51 | 51 | [
"As",
"Cu",
"O"
] |
mp-1227924 | mp-1227924 | BaNa2Fe4F12 | # generated using pymatgen
data_BaNa2Fe4F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05589106
_cell_length_b 7.05589106
_cell_length_c 8.09458642
_cell_angle_alpha 55.08234455
_cell_angle_beta 55.08234455
_cell_angle_gamma 70.36966148
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_BaNa2Fe4F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.53352400
_cell_length_b 8.13143400
_cell_length_c 8.09458642
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.45551174
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
-0.001099965536110483,
0.0027595480760359554,
0.002640883786680039
],
[
1.4663641593509542,
3.1824184463050575,
-2.10289482888974
],
[
4.686448316642293,
2.885908765925354,
-0.2121950602631622
],
[
4.927034907878357,
2.880910339221589,
3.496110489116832
... | [
[
6.628196830668534,
0,
-2.4192158697610133
],
[
-3.3481767262264253,
5.785216092320522,
-2.259775658267718
],
[
0,
0,
7.065648488960823
]
] | [
56,
11,
11,
26,
26,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.893177 | 3.1752 | 0.026287 | 8 | 8 | [
"Ba",
"F",
"Fe",
"Na"
] |
mp-21103 | mp-21103 | UPdSe3 | # generated using pymatgen
data_UPdSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43454900
_cell_length_b 7.77923300
_cell_length_c 8.82090700
_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_UPdSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43454900
_cell_length_b 7.77923300
_cell_length_c 8.82090700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.0187999200119995,
2.8088709970089996,
2.2052267500000005
],
[
2.8015254200119997,
1.0807455029909998,
6.6156802500000005
],
[
3.6330235799879995,
6.698487497008999,
2.2052267500000005
],
[
0.4157490799879997,
4.970362002991,
6.6156802500000005
],
[... | [
[
6.434549,
0,
3.940024918403401e-16
],
[
-4.763406396635731e-16,
7.779233,
4.763406396635731e-16
],
[
0,
0,
8.820907
]
] | [
92,
92,
92,
92,
46,
46,
46,
46,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.100248 | 0 | 0 | 62 | 62 | [
"Pd",
"Se",
"U"
] |
mp-7181 | mp-7181 | CsSr2Ta3O10 | # generated using pymatgen
data_CsSr2Ta3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97181100
_cell_length_b 3.97181100
_cell_length_c 15.72054600
_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_CsSr2Ta3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97181100
_cell_length_b 3.97181100
_cell_length_c 15.72054600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.9859054999999999,
1.9859055,
7.860273
],
[
1.9859054999999999,
1.9859055,
13.455105277578001
],
[
1.9859054999999999,
1.9859055,
2.2654407224220003
],
[
0,
0,
0
],
[
0,
0,
4.399960737756
],
[
0,
0,
11.320585262244
],
... | [
[
3.971811,
0,
2.4320328139841243e-16
],
[
-2.4320328139841243e-16,
3.971811,
2.4320328139841243e-16
],
[
0,
0,
15.720546
]
] | [
55,
38,
38,
73,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.356108 | 2.1109 | 0 | 123 | 123 | [
"Cs",
"O",
"Sr",
"Ta"
] |
mp-755915 | mp-755915 | Li4Nb3TeO12 | # generated using pymatgen
data_Li4Nb3TeO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23750200
_cell_length_b 5.59024746
_cell_length_c 7.67119572
_cell_angle_alpha 84.81913364
_cell_angle_beta 89.93667823
_cell_angle_gamma 89.93621898
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li4Nb3TeO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23750200
_cell_length_b 5.59024746
_cell_length_c 7.67119572
_cell_angle_alpha 84.81913364
_cell_angle_beta 89.93667823
_cell_angle_gamma 89.93621898
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.61163150033458,
0.03589306798555808,
5.751030141900266
],
[
2.622361124878611,
0.0030342363971039483,
1.936713500736358
],
[
5.22882500075373,
2.768682254591904,
5.99308806485
],
[
0.0101544120569266,
2.7989800793130777,
2.2153560312499976
],
[
... | [
[
5.237498801436412,
0,
0.005788346581964996
],
[
0.0056651123214256265,
5.567406233218254,
0.50479937090033
],
[
0,
0,
7.67119572
]
] | [
3,
3,
3,
3,
41,
41,
41,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.588589 | 0 | 0.039718 | 1 | 1 | [
"Li",
"Nb",
"O",
"Te"
] |
mp-2723 | mp-2723 | IrO2 | # generated using pymatgen
data_IrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54493900
_cell_length_b 4.54493900
_cell_length_c 3.18950700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ir... | # generated using pymatgen
data_IrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54493900
_cell_length_b 4.54493900
_cell_length_c 3.18950700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ir... | [
[
1.5947534999999997,
2.2724695,
2.2724695000000006
],
[
0,
0,
0
],
[
3.189507,
3.143488879594,
3.1434888795940004
],
[
1.5947535,
0.8710193795940002,
3.673919620406001
],
[
3.189507,
1.4014501204060001,
1.4014501204060004
],
[
1.59... | [
[
3.189507,
0,
1.9530097692040384e-16
],
[
-2.7829724993349864e-16,
4.544939,
2.7829724993349864e-16
],
[
0,
0,
4.544939
]
] | [
77,
77,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.260894 | 0 | 0 | 136 | 136 | [
"Ir",
"O"
] |
mp-606510 | mp-606510 | CsTaI6 | # generated using pymatgen
data_CsTaI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98633644
_cell_length_b 7.98633644
_cell_length_c 14.38164558
_cell_angle_alpha 79.81763641
_cell_angle_beta 79.81763641
_cell_angle_gamma 55.50317442
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsTaI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.13541201
_cell_length_b 7.43750000
_cell_length_c 14.38164558
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.52287393
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.6620416253506843,
0,
10.786234185000001
],
[
6.775458378588959,
0,
3.5954113950000006
],
[
-1.8593750009849104,
3.462628314016171,
-0.7059193990136969
],
[
1.8593750009849102,
3.462628314016171,
6.484903390986304
],
[
2.941215157807961,
1.1... | [
[
7.4375000039396415,
0,
4.554155286741555e-16
],
[
-3.718750001969821,
6.925256628032342,
-1.4118387980273939
],
[
0,
0,
14.38164558
]
] | [
55,
55,
73,
73,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.024436 | 1.1834 | 0 | 15 | 15 | [
"Cs",
"I",
"Ta"
] |
mp-1522271 | mp-1522271 | Ba2LaWO6 | # generated using pymatgen
data_Ba2LaWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18365443
_cell_length_b 6.18365443
_cell_length_c 6.18365443
_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_Ba2LaWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.74500796
_cell_length_b 8.74500796
_cell_length_c 8.74500796
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.355201824604183,
3.7866995248001896,
9.275481645000001
],
[
1.7850672748680612,
1.2622331749333973,
3.091827215000001
],
[
0,
0,
0
],
[
3.5701345497361223,
2.5244663498667936,
6.183654430000001
],
[
2.7517219394443275,
3.681876562958615,
... | [
[
5.355201824604183,
0,
3.0918272150000012
],
[
1.785067274868061,
5.048932699733586,
3.091827215000001
],
[
0,
0,
6.18365443
]
] | [
56,
56,
57,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.995305 | 0 | 0.076582 | 225 | 225 | [
"Ba",
"La",
"O",
"W"
] |
mp-22480 | mp-22480 | GdScSi | # generated using pymatgen
data_GdScSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.33712102
_cell_length_b 8.33712102
_cell_length_c 8.33712102
_cell_angle_alpha 150.73093411
_cell_angle_beta 150.73093411
_cell_angle_gamma 41.86951864
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdScSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21279000
_cell_length_b 4.21279000
_cell_length_c 15.57354001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5746922239267103,
2.756665555861259,
1.5229081993523623
],
[
1.2234891869922797,
1.3099625921914926,
4.685468430439062
],
[
-0.13896666828516166,
2.033314074026376,
7.804934922378824
],
[
2.038057373744657,
1.3443774860023415e-17,
-0.532186097483112
... | [
[
4.076114747489314,
0,
-1.064372194966224
],
[
-0.2779333365703233,
4.066628148052752,
-1.0643721952423508
],
[
0,
0,
8.33712102
]
] | [
64,
64,
21,
21,
14,
14
] | [
1,
1,
1
] | -0.637617 | 0 | 0 | 139 | 139 | [
"Gd",
"Sc",
"Si"
] |
mp-1173386 | mp-1173386 | NdCuO3 | # generated using pymatgen
data_NdCuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39519000
_cell_length_b 6.50183900
_cell_length_c 7.18464600
_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_NdCuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39519000
_cell_length_b 6.50183900
_cell_length_c 7.18464600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.254197499730001,
5.823651679427,
5.388484500000001
],
[
0.14099250027,
0.678187320573,
1.7961615
],
[
2.5566024997299994,
3.9291068205730006,
1.7961615000000004
],
[
2.83858750027,
2.572732179427,
5.388484500000001
],
[
2.697595,
0,
3.5... | [
[
5.39519,
0,
3.3036010821459043e-16
],
[
-3.9812281599607143e-16,
6.501839,
3.9812281599607143e-16
],
[
0,
0,
7.184646
]
] | [
60,
60,
60,
60,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.383348 | 0.123 | 0 | 62 | 62 | [
"Cu",
"Nd",
"O"
] |
mp-1205495 | mp-1205495 | Ba3MoO6 | # generated using pymatgen
data_Ba3MoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34829862
_cell_length_b 6.34829862
_cell_length_c 6.34829932
_cell_angle_alpha 59.99999632
_cell_angle_beta 60.00000368
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ba3MoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.97785034
_cell_length_b 8.97785034
_cell_length_c 8.97785034
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.497787572620808,
3.8875235171143236,
9.522447400331101
],
[
1.832595857540269,
1.2958411723714405,
3.1741491334437018
],
[
3.6651917150805384,
2.5916823447428823,
6.348298266887402
],
[
0,
0,
0
],
[
2.6289062337336175,
4.057211326954018,
... | [
[
5.497787875729694,
0,
3.1741493100000007
],
[
1.832595554431383,
5.183364689485765,
3.1741486037748023
],
[
0,
0,
6.34829862
]
] | [
56,
56,
56,
42,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.673429 | 2.2576 | 0.048761 | 225 | 225 | [
"Ba",
"Mo",
"O"
] |
mp-1216407 | mp-1216407 | VB2Ru | # generated using pymatgen
data_VB2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93185000
_cell_length_b 4.33828100
_cell_length_c 5.97233100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_VB2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93185000
_cell_length_b 4.33828100
_cell_length_c 5.97233100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
1.465925,
1.598621842252,
1.8965614876980001
],
[
1.4659249999999997,
2.739659157748,
4.882726987698
],
[
-1.7087253137190713e-16,
2.7905602087209997,
3.180218478852
],
[
-9.477056565068182e-17,
1.547720791279,
0.19405297885200007
],
[
1.46592499... | [
[
2.93185,
0,
1.7952403590400836e-16
],
[
-2.6564309702258897e-16,
4.338281,
2.6564309702258897e-16
],
[
0,
0,
5.972331
]
] | [
23,
23,
5,
5,
5,
5,
44,
44
] | [
1,
1,
1
] | -0.496356 | 0 | 0.073392 | 26 | 26 | [
"B",
"Ru",
"V"
] |
mp-1078790 | mp-1078790 | DyInPt2 | # generated using pymatgen
data_DyInPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58758239
_cell_length_b 4.58758239
_cell_length_c 9.08054100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000557
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyInPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58758239
_cell_length_b 4.58758239
_cell_length_c 9.08054100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.293791001884523,
1.3243210010631319,
6.810405750000001
],
[
2.6553440955435e-16,
2.6486420021262638,
2.2701352500000005
],
[
0,
0,
4.5402705
],
[
0,
0,
0
],
[
2.293791001884523,
1.3243210010631319,
0.8370715110030011
],
[
2.6553... | [
[
4.587582003769045,
0,
1.2995562144251691e-15
],
[
-2.293791001884523,
3.9729630031893963,
2.809084044869132e-16
],
[
0,
0,
9.080541
]
] | [
66,
66,
49,
49,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.959003 | 0 | 0 | 194 | 194 | [
"Dy",
"In",
"Pt"
] |
mp-754999 | mp-754999 | SrLaCl5 | # generated using pymatgen
data_SrLaCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39112300
_cell_length_b 7.67307900
_cell_length_c 12.86186251
_cell_angle_alpha 87.60143969
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrLaCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67307900
_cell_length_b 4.39112300
_cell_length_c 12.86186251
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.39856031
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2933422500000002,
0.4308569003877727,
10.926767355512606
],
[
1.0977807499999996,
7.235499577037418,
1.6139725902197417
],
[
1.0977807499999999,
3.308124816286699,
8.323071039301597
],
[
3.29334225,
4.358231661138491,
4.21766890643075
],
[
1.09... | [
[
4.391123,
0,
2.688787363306162e-16
],
[
-4.694289460600669e-16,
7.66635647742519,
-0.3211225642676545
],
[
0,
0,
12.86186251
]
] | [
38,
38,
57,
57,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.801749 | 3.417 | 0.077213 | 11 | 11 | [
"Cl",
"La",
"Sr"
] |
mp-865592 | mp-865592 | Y2ZnRu | # generated using pymatgen
data_Y2ZnRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93530411
_cell_length_b 4.93530411
_cell_length_c 4.93530411
_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_Y2ZnRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97957401
_cell_length_b 6.97957401
_cell_length_c 6.97957401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4246995782205822,
1.0074147329133871,
2.467652054999999
],
[
4.274098734661748,
3.0222441987401645,
7.402956164999997
],
[
2.849399156441166,
2.0148294658267756,
4.935304109999999
],
[
0,
0,
0
]
] | [
[
4.274098734661749,
0,
2.467652054999999
],
[
1.424699578220582,
4.029658931653554,
2.467652054999999
],
[
0,
0,
4.935304109999999
]
] | [
39,
39,
30,
44
] | [
1,
1,
1
] | -0.35894 | 0 | 0 | 225 | 225 | [
"Y",
"Zn",
"Ru"
] |
mp-756117 | mp-756117 | Li2TiTeO6 | # generated using pymatgen
data_Li2TiTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99111900
_cell_length_b 5.13887700
_cell_length_c 8.49621200
_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_Li2TiTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99111900
_cell_length_b 5.13887700
_cell_length_c 8.49621200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
2.569407440616
],
[
2.4955595,
0,
1.5152569291400002
],
[
-1.573327317315488e-16,
2.5694385,
5.7633629291399995
],
[
2.4955595,
2.5694385,
6.817513440616
],
[
0,
0,
7.572520823784
],
[
2.4955595,
2.5694385,
3.3244148... | [
[
4.991119,
0,
3.056178953756769e-16
],
[
-3.146654634630976e-16,
5.138877,
3.146654634630976e-16
],
[
0,
0,
8.496212
]
] | [
3,
3,
3,
3,
22,
22,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.418254 | 2.3234 | 0 | 34 | 34 | [
"Li",
"O",
"Te",
"Ti"
] |
mp-7913 | mp-7913 | BeSiN2 | # generated using pymatgen
data_BeSiN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70034000
_cell_length_b 4.99916700
_cell_length_c 5.77286000
_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_BeSiN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70034000
_cell_length_b 4.99916700
_cell_length_c 5.77286000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.69942813404,
0.41579071772399995,
3.6093363935000005
],
[
2.3492581340399994,
4.583376282276,
2.1635236065000005
],
[
2.34925813404,
2.083792782276,
0.7229063935000003
],
[
4.69942813404,
2.915374217724,
5.0499536065
],
[
4.6971343681199995,
... | [
[
4.70034,
0,
2.878128167952135e-16
],
[
-3.061106932476538e-16,
4.999167,
3.061106932476538e-16
],
[
0,
0,
5.77286
]
] | [
4,
4,
4,
4,
14,
14,
14,
14,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.401308 | 5.1658 | 0 | 33 | 33 | [
"Be",
"Si",
"N"
] |
mp-20344 | mp-20344 | Fe3Ge | # generated using pymatgen
data_Fe3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63500700
_cell_length_b 3.63500700
_cell_length_c 3.63500700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | # generated using pymatgen
data_Fe3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63500700
_cell_length_b 3.63500700
_cell_length_c 3.63500700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | [
[
-1.1128999218570557e-16,
1.8175035,
1.8175035000000002
],
[
1.8175034999999997,
1.8175035,
2.2257998437141114e-16
],
[
1.8175035,
0,
1.8175035000000002
],
[
0,
0,
0
]
] | [
[
3.635007,
0,
2.2257998437141114e-16
],
[
-2.2257998437141114e-16,
3.635007,
2.2257998437141114e-16
],
[
0,
0,
3.635007
]
] | [
26,
26,
26,
32
] | [
1,
1,
1
] | -0.099583 | 0 | 0.005314 | 221 | 221 | [
"Fe",
"Ge"
] |
mp-1216130 | mp-1216130 | Y2VFeO6 | # generated using pymatgen
data_Y2VFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35288785
_cell_length_b 5.65183547
_cell_length_c 7.73417295
_cell_angle_alpha 90.00567675
_cell_angle_beta 89.91785045
_cell_angle_gamma 90.04667391
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y2VFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35288785
_cell_length_b 5.65183547
_cell_length_c 9.41220256
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.74297651
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7843507145582254,
3.21477423694354,
5.803498065092234
],
[
5.247439159850919,
0.3917398882406016,
5.807356456304584
],
[
2.573140239362538,
2.4370480270341996,
1.9389019913102539
],
[
0.11004645039402043,
5.260093679404273,
1.9350513277159378
],
[
... | [
[
5.352882347967047,
0,
0.007674861589314187
],
[
0.004603262277891876,
5.651833567644875,
0.0005599724312081774
],
[
0,
0,
7.73417295
]
] | [
39,
39,
39,
39,
23,
23,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.058235 | 0 | 0.006718 | 14 | 14 | [
"Fe",
"O",
"V",
"Y"
] |
mp-997054 | mp-997054 | CuBiO2 | # generated using pymatgen
data_CuBiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63533800
_cell_length_b 6.15623100
_cell_length_c 6.69401876
_cell_angle_alpha 63.92922895
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CuBiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15623100
_cell_length_b 3.63533800
_cell_length_c 6.69401876
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.07077105
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9088345,
0.15194911200323183,
4.3998253340219
],
[
2.7265034999999993,
5.3778970195649975,
-0.41135307825000167
],
[
0.9088344999999999,
2.389678766988158,
0.4064444702611398
],
[
2.7265034999999997,
3.1401673645800714,
3.5820277855107596
],
[
... | [
[
3.635338,
0,
2.2260025227593704e-16
],
[
-3.386054182401203e-16,
5.529846131568229,
-2.705546504228102
],
[
0,
0,
6.69401876
]
] | [
29,
29,
83,
83,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.260238 | 1.109 | 0.009777 | 11 | 11 | [
"Cu",
"Bi",
"O"
] |
mp-19851 | mp-19851 | KInTe2 | # generated using pymatgen
data_KInTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24391441
_cell_length_b 7.24391441
_cell_length_c 7.24391441
_cell_angle_alpha 105.25631471
_cell_angle_beta 105.25631471
_cell_angle_gamma 118.27636153
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_KInTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.79390000
_cell_length_b 8.79390000
_cell_length_c 7.43181200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.7279373862366658,
1.4190660694668968,
6.290841484669442
],
[
2.1838121587099977,
4.25719820840069,
4.384695634008326
],
[
4.2222507661451685,
1.4190660694668968,
1.7158113540881772
],
[
-1.310501221198506,
4.25719820840069,
1.7158113545895888
],
[
... | [
[
6.988626759817006,
0,
-1.9061458511625298
],
[
-4.0768772148703425,
5.676264277867587,
-1.9061458501597042
],
[
0,
0,
7.243914410000001
]
] | [
19,
19,
49,
49,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.908594 | 1.4631 | 0 | 140 | 140 | [
"K",
"In",
"Te"
] |
mp-569737 | mp-569737 | Tb(SiPt)2 | # generated using pymatgen
data_Tb(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78006760
_cell_length_b 5.78006760
_cell_length_c 5.78006760
_cell_angle_alpha 137.46137591
_cell_angle_beta 137.46137591
_cell_angle_gamma 61.72893588
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Tb(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19346400
_cell_length_b 4.19346400
_cell_length_c 9.92302601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
1.2674422297582588,
1.4765459169744573,
3.2559729858791053
],
[
2.0482386596911404,
2.3861587999423217,
-0.5182816282168373
],
[
0.5328461954890635,
2.8970285376875835,
1.3688456786969339
],
[
2.7828346939603357,
0.96567617922919... | [
[
3.9078289431959714,
0,
-1.5211881209004654
],
[
-0.5921480537465723,
3.8627047169167787,
-1.5211881214372667
],
[
0,
0,
5.7800676
]
] | [
65,
14,
14,
78,
78
] | [
1,
1,
1
] | -1.033222 | 0 | 0 | 139 | 139 | [
"Tb",
"Si",
"Pt"
] |
mp-319 | mp-319 | Sm2Tl | # generated using pymatgen
data_Sm2Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52516727
_cell_length_b 5.52516727
_cell_length_c 6.88260800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999120
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sm2Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52516727
_cell_length_b 5.52516727
_cell_length_c 6.88260800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
3.441304
],
[
2.762584002456638,
1.5949783346090352,
1.7206520000000012
],
[
-8.91904032838605e-16,
3.1899566692180725,
5.161956000000001
],
[
2.762584002456638,
1.5949783346090352,
5.161956000000002
],
[
-8.919... | [
[
5.525168004913275,
0,
1.5651527123938121e-15
],
[
-2.762584002456638,
4.784935003827107,
3.38318920597961e-16
],
[
0,
0,
6.882608
]
] | [
62,
62,
62,
62,
81,
81
] | [
1,
1,
1
] | -0.267428 | 0 | 0.013963 | 194 | 194 | [
"Sm",
"Tl"
] |
mp-1104473 | mp-1104473 | KCr5Se8 | # generated using pymatgen
data_KCr5Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.66630633
_cell_length_b 9.66630633
_cell_length_c 9.11185074
_cell_angle_alpha 75.25523778
_cell_angle_beta 75.25523778
_cell_angle_gamma 22.03836626
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KCr5Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.97618200
_cell_length_b 3.69519000
_cell_length_c 9.11185074
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.02817978
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.5877357616515926,
4.40010549902618,
8.15361666990372
],
[
0,
0,
0
],
[
1.9468993751725743,
8.629354901525174,
0.33174975933285067
],
[
1.2285721481306109,
0.17085609652718675,
6.3091772504745895
],
[
2.40372372411305,
2.9368592155360225,
... | [
[
3.627062682237928,
0,
-0.7062899034238135
],
[
-0.45159115893474294,
8.80021099805236,
-2.3190894167687435
],
[
0,
0,
9.66630633
]
] | [
19,
24,
24,
24,
24,
24,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.911882 | 0.0272 | 0 | 12 | 12 | [
"Cr",
"K",
"Se"
] |
mp-21377 | mp-21377 | Sm | # generated using pymatgen
data_Sm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64562760
_cell_length_b 3.64562760
_cell_length_c 3.64562760
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm
_... | # generated using pymatgen
data_Sm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15569600
_cell_length_b 5.15569600
_cell_length_c 5.15569600
_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
]
] | [
[
3.1572061143376944,
0,
1.8228138000000007
],
[
1.0524020381125647,
2.9766424707357517,
1.8228138000000005
],
[
0,
0,
3.6456276
]
] | [
62
] | [
1,
1,
1
] | 0.010519 | 0 | 0.010519 | 225 | 225 | [
"Sm"
] |
mp-570062 | mp-570062 | ZrTiSe4 | # generated using pymatgen
data_ZrTiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67943000
_cell_length_b 6.39784600
_cell_length_c 6.66076576
_cell_angle_alpha 89.78762521
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrTiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39784600
_cell_length_b 3.67943000
_cell_length_c 6.66076576
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.21237479
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8397149999999998,
3.1989010247434657,
0.011857226665916161
],
[
0,
0,
0
],
[
-1.258927645694414e-16,
2.055984871019021,
5.076117212834291
],
[
1.839715,
0.9828623398524299,
1.5396823248067029
],
[
1.8397149999999998,
5.414939709634502,
... | [
[
3.67943,
0,
2.253001086093373e-16
],
[
-3.9175239007412736e-16,
6.397802049486931,
0.023714453331832096
],
[
0,
0,
6.66076576
]
] | [
40,
22,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.513335 | 0 | 0.021619 | 10 | 10 | [
"Se",
"Ti",
"Zr"
] |
mp-754678 | mp-754678 | BaTaO3 | # generated using pymatgen
data_BaTaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13084600
_cell_length_b 4.13084600
_cell_length_c 4.13084600
_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_BaTaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13084600
_cell_length_b 4.13084600
_cell_length_c 4.13084600
_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
],
[
2.065423,
2.065423,
2.0654230000000005
],
[
-1.264706832917662e-16,
2.065423,
2.065423
],
[
2.065423,
0,
2.065423
],
[
2.065423,
2.065423,
2.529413665835324e-16
]
] | [
[
4.130846,
0,
2.529413665835324e-16
],
[
-2.529413665835324e-16,
4.130846,
2.529413665835324e-16
],
[
0,
0,
4.130846
]
] | [
56,
73,
8,
8,
8
] | [
1,
1,
1
] | -3.270922 | 0 | 0.032192 | 221 | 221 | [
"Ba",
"Ta",
"O"
] |
mp-1212111 | mp-1212111 | La12InCo6 | # generated using pymatgen
data_La12InCo6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.79709125
_cell_length_b 8.79709125
_cell_length_c 8.79709125
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_La12InCo6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.15800600
_cell_length_b 10.15800600
_cell_length_c 10.15800600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.353209353656507,
1.3543662631512507,
0.7123239368968682
],
[
0.793779232209126,
5.828428664383925,
2.220039812453071
],
[
-2.3576666857792614,
5.828428664383926,
-0.008368965772924512
],
[
6.504655271644894,
1.3543662631512505,
2.9407327151228646
],
... | [
[
8.29397717173127,
0,
-2.9323637513001186
],
[
-4.1469885858656355,
7.182794927535175,
-2.9323637493499404
],
[
0,
0,
8.79709125
]
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
49,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.170682 | 0 | 0 | 204 | 204 | [
"Co",
"In",
"La"
] |
mp-976159 | mp-976159 | PrErIn2 | # generated using pymatgen
data_PrErIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41104555
_cell_length_b 5.41104555
_cell_length_c 5.41104555
_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_PrErIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65237400
_cell_length_b 7.65237400
_cell_length_c 7.65237400
_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
],
[
3.1240686048898265,
2.2090500954095935,
5.411045550000001
],
[
1.562034302444913,
1.1045250477047963,
2.7055227750000004
],
[
4.68610290733474,
3.3135751431143903,
8.116568325000001
]
] | [
[
4.68610290733474,
0,
2.7055227750000004
],
[
1.5620343024449135,
4.418100190819187,
2.7055227750000004
],
[
0,
0,
5.41104555
]
] | [
59,
68,
49,
49
] | [
1,
1,
1
] | -0.454647 | 0 | 0 | 225 | 225 | [
"Pr",
"Er",
"In"
] |
mp-1183220 | mp-1183220 | AcRh2Pb | # generated using pymatgen
data_AcRh2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01415924
_cell_length_b 5.01415924
_cell_length_c 5.01415924
_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_AcRh2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09109200
_cell_length_b 7.09109200
_cell_length_c 7.09109200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8949261869736485,
2.0470219378435814,
5.01415924
],
[
4.342389280460473,
3.070532906765373,
7.5212388599999995
],
[
1.447463093486824,
1.0235109689217896,
2.5070796199999994
],
[
0,
0,
0
]
] | [
[
4.342389280460473,
0,
2.5070796200000003
],
[
1.4474630934868242,
4.094043875687164,
2.50707962
],
[
0,
0,
5.014159239999999
]
] | [
89,
45,
45,
82
] | [
1,
1,
1
] | -0.334632 | 0 | 0 | 225 | 225 | [
"Ac",
"Pb",
"Rh"
] |
mp-1105648 | mp-1105648 | Zn2BrN | # generated using pymatgen
data_Zn2BrN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15008200
_cell_length_b 6.27976800
_cell_length_c 7.71803800
_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_Zn2BrN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15008200
_cell_length_b 6.27976800
_cell_length_c 7.71803800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.5704508559099997,
5.450041093464,
5.265994173286001
],
[
3.6454918559100005,
0.8297269065359999,
2.4520438267140006
],
[
3.64549185591,
3.969610906536,
1.4069751732860003
],
[
0.5704508559099999,
2.310157093464,
6.311062826714
],
[
2.4931755918... | [
[
6.150082,
0,
3.7658391178968763e-16
],
[
-3.845248890293988e-16,
6.279768,
3.845248890293988e-16
],
[
0,
0,
7.718038
]
] | [
30,
30,
30,
30,
30,
30,
30,
30,
35,
35,
35,
35,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.602444 | 1.8568 | 0 | 33 | 33 | [
"Br",
"N",
"Zn"
] |
mp-561 | mp-561 | Nb3Se4 | # generated using pymatgen
data_Nb3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.17381008
_cell_length_b 10.17381008
_cell_length_c 3.48323900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000049
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Nb3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.17381008
_cell_length_b 10.17381008
_cell_length_c 3.48323900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.8708097500000017,
4.293879763930527,
1.3838518576134247
],
[
2.6124292500000013,
3.345390708013382,
7.147127044335362
],
[
2.6124292500000004,
0.9484890559171467,
4.410534893278067
],
[
0.8708097500000027,
7.862288883137254,
0.6763702220727035
],
[... | [
[
3.483239,
0,
2.1328687460076137e-16
],
[
3.3732668630659776e-15,
8.8107779390544,
-5.086904964649233
],
[
0,
0,
10.173810080000003
]
] | [
41,
41,
41,
41,
41,
41,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.134123 | 0 | 0 | 176 | 176 | [
"Nb",
"Se"
] |
mp-1077518 | mp-1077518 | ErCu4Pd | # generated using pymatgen
data_ErCu4Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97422185
_cell_length_b 4.97422185
_cell_length_c 4.97422185
_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_ErCu4Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03461200
_cell_length_b 7.03461200
_cell_length_c 7.03461200
_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
],
[
2.871871195974741,
3.543285361864715,
4.97422185
],
[
2.1588394206631136,
1.5265269477673764,
3.7392145877492244
],
[
2.1588394206631136,
1.5265269477673764,
6.209229112250775
],
[
4.297934746597995,
1.5265269477673769,
4.974... | [
[
4.307802486159627,
0,
2.487110925
],
[
1.4359341620532082,
4.061435133300988,
2.487110925
],
[
0,
0,
4.974221849999999
]
] | [
68,
29,
29,
29,
29,
46
] | [
1,
1,
1
] | -0.372607 | 0 | 0 | 216 | 216 | [
"Cu",
"Er",
"Pd"
] |
mp-1184378 | mp-1184378 | EuIn3 | # generated using pymatgen
data_EuIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71157000
_cell_length_b 4.71157000
_cell_length_c 4.71157000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | # generated using pymatgen
data_EuIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71157000
_cell_length_b 4.71157000
_cell_length_c 4.71157000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | [
[
0,
0,
0
],
[
-1.4425022798646738e-16,
2.355785,
2.355785
],
[
2.355785,
2.355785,
2.8850045597293476e-16
],
[
2.355785,
0,
2.355785
]
] | [
[
4.71157,
0,
2.8850045597293476e-16
],
[
-2.8850045597293476e-16,
4.71157,
2.8850045597293476e-16
],
[
0,
0,
4.71157
]
] | [
63,
49,
49,
49
] | [
1,
1,
1
] | -0.365072 | 0 | 0 | 221 | 221 | [
"Eu",
"In"
] |
mp-1211738 | mp-1211738 | K2RbLaV2O8 | # generated using pymatgen
data_K2RbLaV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19075516
_cell_length_b 6.19075516
_cell_length_c 7.97053300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999107
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_K2RbLaV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19075516
_cell_length_b 6.19075516
_cell_length_c 7.97053300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.095377997804471,
1.7871169986500175,
2.329077418463
],
[
2.435431264228333e-15,
3.574233997300036,
5.641455581537
],
[
0,
0,
0
],
[
0,
0,
3.9852665
],
[
3.095377997804471,
1.7871169986500175,
6.027962667773001
],
[
2.43543126422... | [
[
6.190755995608939,
0,
1.7536984449484942e-15
],
[
-3.0953779978044667,
5.361350995950053,
3.7907442454994796e-16
],
[
0,
0,
7.970533
]
] | [
19,
19,
37,
57,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.713002 | 3.4995 | 0 | 164 | 164 | [
"K",
"La",
"O",
"Rb",
"V"
] |
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