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-1188451 | mp-1188451 | Nd(P3Os)4 | # generated using pymatgen
data_Nd(P3Os)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04214273
_cell_length_b 7.04214273
_cell_length_c 7.04214273
_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_Nd(P3Os)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.13156600
_cell_length_b 8.13156600
_cell_length_c 8.13156600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
-0.23414161396883484,
2.052300867813033,
2.3479818395496626
],
[
3.553839533590465,
3.6975845934776785,
-0.000600930070040958
],
[
-1.184046616085207,
3.6975845934776785,
3.691350376397004
],
[
4.503744535706838,
2.05230086781303... | [
[
6.639395839243265,
0,
-2.347380911040756
],
[
-3.319697919621633,
5.749885461290711,
-2.3473809094796225
],
[
0,
0,
7.042142730000001
]
] | [
60,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
76,
76,
76,
76
] | [
1,
1,
1
] | -0.590595 | 0 | 0 | 204 | 204 | [
"Nd",
"Os",
"P"
] |
mp-1218420 | mp-1218420 | Sr3DyMn2O8 | # generated using pymatgen
data_Sr3DyMn2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71531732
_cell_length_b 6.71531732
_cell_length_c 5.52577800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 131.66452138
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr3DyMn2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49862800
_cell_length_b 12.25345000
_cell_length_c 5.52577800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.234477767078788,
5.525778,
0.49257373874054144
],
[
1.7881646126897182,
5.525778,
3.9848459787074164
],
[
4.28542656373964,
2.762889,
2.8345667837220687
],
[
0.6706796216810731,
2.762889,
1.4945799589652076
],
[
2.508684925831642,
2.762889,... | [
[
5.0166775501613605,
0,
-2.251189962273859
],
[
2.115582068801916e-15,
5.525778,
3.3835631702494314e-16
],
[
0,
0,
6.71531732
]
] | [
38,
38,
38,
66,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.868347 | 0 | 0.02961 | 38 | 38 | [
"Dy",
"Mn",
"O",
"Sr"
] |
mp-11258 | mp-11258 | TbAu | # generated using pymatgen
data_TbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62207500
_cell_length_b 3.62207500
_cell_length_c 3.62207500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb... | # generated using pymatgen
data_TbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62207500
_cell_length_b 3.62207500
_cell_length_c 3.62207500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb... | [
[
1.8110375,
1.8110375,
1.8110375000000003
],
[
0,
0,
0
]
] | [
[
3.622075,
0,
2.2178812775108249e-16
],
[
-2.2178812775108249e-16,
3.622075,
2.2178812775108249e-16
],
[
0,
0,
3.622075
]
] | [
65,
79
] | [
1,
1,
1
] | -0.85406 | 0 | 0.020839 | 221 | 221 | [
"Au",
"Tb"
] |
mp-975893 | mp-975893 | PrMgAu2 | # generated using pymatgen
data_PrMgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05763075
_cell_length_b 5.05763075
_cell_length_c 5.05763075
_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_PrMgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15257000
_cell_length_b 7.15257000
_cell_length_c 7.15257000
_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
],
[
2.9200244749742295,
2.0647691074849654,
5.0576307499999995
],
[
1.4600122374871147,
1.0323845537424827,
2.5288153749999998
],
[
4.380036712461345,
3.0971536612274484,
7.586446125
]
] | [
[
4.380036712461344,
0,
2.5288153749999998
],
[
1.4600122374871156,
4.129538214969931,
2.5288153749999998
],
[
0,
0,
5.05763075
]
] | [
59,
12,
79,
79
] | [
1,
1,
1
] | -0.720818 | 0 | 0 | 225 | 225 | [
"Au",
"Mg",
"Pr"
] |
mp-1222904 | mp-1222904 | LaYC3 | # generated using pymatgen
data_LaYC3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40105483
_cell_length_b 7.40105483
_cell_length_c 7.40105483
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaYC3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54600200
_cell_length_b 8.54600200
_cell_length_c 8.54600200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
0.7470552335660294,
1.3752298144173754e-15,
-0.264123910853591
],
[
-1.7444453530805268,
3.02146798189309,
3.259390009149576
],
[
3.115363089378039,
0.6469688101548763,
2.202894365441832
],
[
1.3709177362975116,
2.3744991717382145,
4.669912642381949
],... | [
[
6.977781412322108,
0,
-2.467018277760466
],
[
-3.4888907061610546,
6.04293596378618,
-2.467018276119767
],
[
0,
0,
7.40105483
]
] | [
57,
57,
57,
57,
39,
39,
39,
39,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.182696 | 0 | 0.053857 | 199 | 199 | [
"C",
"La",
"Y"
] |
mp-22596 | mp-22596 | Ni3(PbS)2 | # generated using pymatgen
data_Ni3(PbS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64639079
_cell_length_b 5.64639079
_cell_length_c 5.64639109
_cell_angle_alpha 60.33857799
_cell_angle_beta 60.33857799
_cell_angle_gamma 60.33857690
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ni3(PbS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67526213
_cell_length_b 5.67526213
_cell_length_c 13.79528067
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
2.823195545
],
[
0.8121440710349224,
2.3149288532688943,
7.0435162277508
],
[
2.4532577499753296,
1.0200939009565787e-16,
1.3971251377508
],
[
0,
0,
0
],
[
3.265401821010252,
2.3149288532688943,
5.6174458205016
],
[
1.770781... | [
[
4.906515499950659,
0,
2.7942502755016
],
[
1.6242881420698447,
4.629857706537789,
2.7942502755015997
],
[
0,
0,
5.64639109
]
] | [
28,
28,
28,
82,
82,
16,
16
] | [
1,
1,
1
] | -0.464618 | 0 | 0.004324 | 166 | 166 | [
"Ni",
"Pb",
"S"
] |
mp-1212604 | mp-1212604 | GdAl3Ni2 | # generated using pymatgen
data_GdAl3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.10288195
_cell_length_b 9.10288195
_cell_length_c 4.07602900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999962
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_GdAl3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.10288195
_cell_length_b 9.10288195
_cell_length_c 4.07602900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.0380145000000023,
5.255551364358088,
-3.485613672529804e-8
],
[
2.038014500000001,
2.627775682179044,
4.5514409575719315
],
[
0,
0,
0
],
[
1.5090929586888147e-15,
3.9416635232685655,
2.2757204613578983
],
[
8.195795636395007e-32,
1.88948591... | [
[
4.076029,
0,
2.4958479340408935e-16
],
[
3.0181859173776293e-15,
7.883327046537131,
-4.551441027284204
],
[
0,
0,
9.10288195
]
] | [
64,
64,
64,
13,
13,
13,
13,
13,
13,
13,
13,
13,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.644449 | 0 | 0 | 191 | 191 | [
"Al",
"Gd",
"Ni"
] |
mp-1112107 | mp-1112107 | Cs2TlInI6 | # generated using pymatgen
data_Cs2TlInI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.90894440
_cell_length_b 8.90894440
_cell_length_c 8.90894440
_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_Cs2TlInI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.59915000
_cell_length_b 12.59915000
_cell_length_c 12.59915000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.5717907237677036,
1.8185306605688012,
4.4544722000000005
],
[
7.7153721713031125,
5.455591981706409,
13.3634166
],
[
5.143581447535409,
3.6370613211376055,
8.9089444
],
[
0,
0,
0
],
[
3.7794933604861236,
5.566173194114276,
6.54627452723... | [
[
7.7153721713031125,
0,
4.4544722000000005
],
[
2.5717907237677045,
7.274122642275211,
4.4544722000000005
],
[
0,
0,
8.9089444
]
] | [
55,
55,
81,
49,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.178863 | 1.4067 | 0.039497 | 225 | 225 | [
"Cs",
"I",
"In",
"Tl"
] |
mp-1177470 | mp-1177470 | Li3VS3 | # generated using pymatgen
data_Li3VS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76225636
_cell_length_b 6.76225636
_cell_length_c 6.76225659
_cell_angle_alpha 111.51951592
_cell_angle_beta 111.51951592
_cell_angle_gamma 111.51951977
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li3VS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.18051997
_cell_length_b 11.18051997
_cell_length_c 6.04490939
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.340418404705156,
3.1183140930842375,
0.167736752521868
],
[
3.3404183567228447,
2.471945874582714,
3.5488649520824684
],
[
4.904439075349194,
0.558489331809799,
1.7970429209000636
],
[
-0.8658758182982055,
5.031770635857153,
0.21713410755263746
],
... | [
[
5.770315225715675,
0,
-1.8012195020244355
],
[
-2.88515719787209,
5.5902599676669515,
-2.4805185981620075
],
[
0,
0,
6.76225636
]
] | [
3,
3,
3,
3,
3,
3,
23,
23,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.347498 | 0 | 0.074873 | 161 | 161 | [
"Li",
"S",
"V"
] |
mp-561830 | mp-561830 | Cs2CoS2 | # generated using pymatgen
data_Cs2CoS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47382408
_cell_length_b 8.47382408
_cell_length_c 8.47382408
_cell_angle_alpha 136.69537366
_cell_angle_beta 128.27320681
_cell_angle_gamma 69.68816596
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cs2CoS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25323000
_cell_length_b 7.39302200
_cell_length_c 13.90910200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.286102543664607,
3.401879075782566,
2.32282402955445
],
[
0.24561001203050603,
3.1262735291092425,
0.6186890876332732
],
[
2.719231662467519,
5.330961226833305,
-1.6241075626955965
],
[
1.8124808932275946,
1.1971913780585035,
4.565620679883319
],
[... | [
[
5.812002009660212,
0,
-2.3072750306131784
],
[
-1.2802894539650984,
6.528152604891809,
-3.2250359321991007
],
[
0,
0,
8.473824080000002
]
] | [
55,
55,
55,
55,
27,
27,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.944371 | 0.0321 | 0.03417 | 72 | 72 | [
"Cs",
"Co",
"S"
] |
mp-756375 | mp-756375 | Li4FeCu3O8 | # generated using pymatgen
data_Li4FeCu3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90241993
_cell_length_b 5.90241993
_cell_length_c 5.90242056
_cell_angle_alpha 59.70352939
_cell_angle_beta 59.70352939
_cell_angle_gamma 59.70352308
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li4FeCu3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87595044
_cell_length_b 5.87595044
_cell_length_c 14.49022725
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.402590301583067,
2.4006295901346792,
5.876010862121733
],
[
0.8544370341459687,
2.4006295901346797,
4.413610571060867
],
[
0,
0,
2.95121028
],
[
4.257027335729036,
4.801259180269359,
7.3384111531826015
],
[
0,
0,
0
],
[
4.257027... | [
[
5.096306534874197,
0,
2.9248005821217338
],
[
1.7088740682919374,
4.801259180269359,
2.9248005821217338
],
[
0,
0,
5.90242056
]
] | [
3,
3,
3,
3,
26,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.517117 | 0 | 0.057054 | 166 | 166 | [
"Cu",
"Fe",
"Li",
"O"
] |
mp-1227076 | mp-1227076 | CaLa3Si8 | # generated using pymatgen
data_CaLa3Si8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26484300
_cell_length_b 4.26484300
_cell_length_c 14.16153500
_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_CaLa3Si8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26484300
_cell_length_b 4.26484300
_cell_length_c 14.16153500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.1324215,
2.1324215,
2.6114631644079975e-16
],
[
0,
0,
7.0807675
],
[
2.1324215,
0,
10.631814885855
],
[
-1.3057315822039988e-16,
2.1324215,
3.5297201141450003
],
[
0,
0,
12.979386704340001
],
[
2.1324215,
2.1324215,
5.88... | [
[
4.264843,
0,
2.6114631644079975e-16
],
[
-2.6114631644079975e-16,
4.264843,
2.6114631644079975e-16
],
[
0,
0,
14.161535
]
] | [
20,
57,
57,
57,
14,
14,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.538172 | 0 | 0.006797 | 115 | 115 | [
"Ca",
"La",
"Si"
] |
mp-1079993 | mp-1079993 | ThAgPO | # generated using pymatgen
data_ThAgPO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99342900
_cell_length_b 3.99342900
_cell_length_c 8.81065600
_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_ThAgPO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99342900
_cell_length_b 3.99342900
_cell_length_c 8.81065600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.222635010618054e-16,
1.9967145,
7.454748905536
],
[
1.9967145,
0,
1.3559070944640002
],
[
0,
0,
4.405328
],
[
1.9967144999999997,
1.9967145,
4.405328
],
[
-1.222635010618054e-16,
1.9967145,
2.622782510048
],
[
1.9967145,
0,... | [
[
3.993429,
0,
2.445270021236108e-16
],
[
-2.445270021236108e-16,
3.993429,
2.445270021236108e-16
],
[
0,
0,
8.810656
]
] | [
90,
90,
47,
47,
15,
15,
8,
8
] | [
1,
1,
1
] | -2.048387 | 0 | 0.009645 | 129 | 129 | [
"Ag",
"O",
"P",
"Th"
] |
mp-28741 | mp-28741 | CuSe3Br | # generated using pymatgen
data_CuSe3Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98798100
_cell_length_b 7.58663800
_cell_length_c 14.47831700
_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_CuSe3Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98798100
_cell_length_b 7.58663800
_cell_length_c 14.47831700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9491242211679998,
5.6899785,
10.858737750000001
],
[
1.038856778832,
1.8966595,
10.858737750000001
],
[
1.038856778832,
1.8966595,
3.61957925
],
[
3.9491242211679998,
5.6899785,
3.6195792500000006
],
[
0.36744959632699975,
4.969255476638001... | [
[
4.987981,
0,
3.0542574829289074e-16
],
[
-4.645475971494838e-16,
7.586638,
4.645475971494838e-16
],
[
0,
0,
14.478317
]
] | [
29,
29,
29,
29,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
35,
35,
35,
35
] | [
1,
1,
1
] | -0.535839 | 1.2244 | 0 | 53 | 53 | [
"Br",
"Cu",
"Se"
] |
mp-504573 | mp-504573 | Cr2CuO4 | # generated using pymatgen
data_Cr2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97285325
_cell_length_b 5.97285289
_cell_length_c 5.97285336
_cell_angle_alpha 89.82496049
_cell_angle_beta 60.10101668
_cell_angle_gamma 119.89900115
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cr2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45118101
_cell_length_b 8.45118101
_cell_length_c 8.45118101
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.4554516700614513,
2.4396384219281915,
-8.761587060313047e-7
],
[
-0.855946560992082,
4.87927196457954,
4.465957228928912
],
[
0,
0,
2.9864326528533596
],
[
2.588949389370141,
9.555178636956219e-18,
1.4977746847682658
],
[
0.0026410961805091635,... | [
[
5.177898778740282,
0,
-2.9773039904634686
],
[
-3.4448942173576613,
4.879276843856384,
-0.01824713139047509
],
[
0,
0,
5.97285336
]
] | [
24,
24,
24,
24,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.937367 | 0 | 0.022423 | 227 | 227 | [
"Cr",
"Cu",
"O"
] |
mp-8219 | mp-8219 | Zr(CuP)2 | # generated using pymatgen
data_Zr(CuP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82115449
_cell_length_b 3.82115449
_cell_length_c 6.16624200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000846
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Zr(CuP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82115449
_cell_length_b 3.82115449
_cell_length_c 6.16624200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
3.766929730594576e-16,
2.206144667451977,
3.9501377888939997
],
[
1.9105770006890272,
1.1030723337259885,
2.2161042111060003
],
[
3.766929730594576e-16,
2.206144667451977,
1.5510996763739995
],
[
1.9105770006890272,
1.10307233372... | [
[
3.8211540013780545,
0,
1.0824448314355294e-15
],
[
-1.9105770006890272,
3.3092170011779647,
2.3397823076130183e-16
],
[
0,
0,
6.166242
]
] | [
40,
29,
29,
15,
15
] | [
1,
1,
1
] | -0.659114 | 0 | 0 | 164 | 164 | [
"Zr",
"Cu",
"P"
] |
mp-9570 | mp-9570 | Ca(CdP)2 | # generated using pymatgen
data_Ca(CdP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32124033
_cell_length_b 4.32124033
_cell_length_c 7.07227600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000509
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ca(CdP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32124033
_cell_length_b 4.32124033
_cell_length_c 7.07227600
_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
],
[
2.160619998771987,
1.2474346658698774,
2.555397197976001
],
[
-3.4629780542812874e-16,
2.494869331739755,
4.516878802024
],
[
-3.4629780542812874e-16,
2.494869331739755,
1.6906629391800005
],
[
2.160619998771987,
1.24743466586987... | [
[
4.321239997543974,
0,
1.2241076646078822e-15
],
[
-2.1606199987719883,
3.7423039976096333,
2.6459965692404764e-16
],
[
0,
0,
7.072276
]
] | [
20,
48,
48,
15,
15
] | [
1,
1,
1
] | -0.563116 | 0.8209 | 0 | 164 | 164 | [
"Ca",
"Cd",
"P"
] |
mp-3033 | mp-3033 | RbTaO3 | # generated using pymatgen
data_RbTaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48784057
_cell_length_b 6.48784057
_cell_length_c 8.27244152
_cell_angle_alpha 86.45282009
_cell_angle_beta 86.45282009
_cell_angle_gamma 82.95116360
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbTaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.72187399
_cell_length_b 8.59380399
_cell_length_c 8.27244152
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.73675310
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4371466656091476,
2.1617374218909635,
2.2401936228224035
],
[
4.811067162000061,
4.267393534449768,
6.835058838028008
],
[
5.13328511157117,
1.5131152579676614,
4.5376262304252055
],
[
2.114928716038038,
4.916015698373073,
4.5376262304252055
],
[
... | [
[
6.475411099694802,
0,
0.4014054704252061
],
[
0.7728027279144063,
6.429130956340733,
0.4014054704252061
],
[
0,
0,
8.27244152
]
] | [
37,
37,
37,
37,
73,
73,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.034162 | 3.5455 | 0 | 12 | 12 | [
"Rb",
"Ta",
"O"
] |
mp-1079209 | mp-1079209 | Yb2CuGe6 | # generated using pymatgen
data_Yb2CuGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.21437079
_cell_length_b 11.21437079
_cell_length_c 4.09698400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 159.45833698
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Yb2CuGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99907400
_cell_length_b 22.06934199
_cell_length_c 4.09698400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.012241761920369349,
4.096984,
0.06755754720653782
],
[
2.6363151747035536,
4.096984,
3.3344325624017848
],
[
0.8799391060336321,
2.048492,
4.856043442230342
],
[
1.1178763024459928,
4.096984,
6.169126761721718
],
[
1.5624006093756417,
4.096... | [
[
3.934992581281693,
0,
-0.7130401314185233
],
[
1.568558470240453e-15,
4.096984,
2.50867917087896e-16
],
[
0,
0,
11.21437079
]
] | [
70,
70,
29,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.311116 | 0 | 0.074291 | 38 | 38 | [
"Cu",
"Ge",
"Yb"
] |
mp-867143 | mp-867143 | SmGa3 | # generated using pymatgen
data_SmGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38233144
_cell_length_b 6.38233144
_cell_length_c 4.59837800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999419
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38233144
_cell_length_b 6.38233144
_cell_length_c 4.59837800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.149594500000001,
3.6848409906719177,
-3.7365623889886987e-7
],
[
3.448783500000001,
1.8424204953359595,
3.1911655331718807
],
[
3.448783500000002,
4.723791120094341,
-1.7995211666775897
],
[
3.4487835000000007,
1.6069352045655838,
-0.000003354114776898... | [
[
4.598378,
0,
2.815694449484804e-16
],
[
2.116150031611421e-15,
5.527261486007876,
-3.1911662804843584
],
[
0,
0,
6.38233144
]
] | [
62,
62,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.563991 | 0 | 0 | 194 | 194 | [
"Sm",
"Ga"
] |
mp-1183569 | mp-1183569 | CaHoPd2 | # generated using pymatgen
data_CaHoPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96418235
_cell_length_b 4.96418235
_cell_length_c 4.96418235
_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_CaHoPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02041401
_cell_length_b 7.02041401
_cell_length_c 7.02041401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8660720160788893,
2.0266189579383824,
4.964182350000001
],
[
0,
0,
0
],
[
1.4330360080394444,
1.0133094789691908,
2.482091175
],
[
4.2991080241183335,
3.039928436907573,
7.4462735250000005
]
] | [
[
4.2991080241183335,
0,
2.4820911750000003
],
[
1.4330360080394444,
4.053237915876763,
2.482091175
],
[
0,
0,
4.96418235
]
] | [
20,
67,
46,
46
] | [
1,
1,
1
] | -0.793353 | 0 | 0.030588 | 225 | 225 | [
"Ca",
"Ho",
"Pd"
] |
mp-1520996 | mp-1520996 | BaCaEuWO6 | # generated using pymatgen
data_BaCaEuWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93214857
_cell_length_b 5.95746799
_cell_length_c 8.39142769
_cell_angle_alpha 90.74287598
_cell_angle_beta 90.45216021
_cell_angle_gamma 90.28727367
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_BaCaEuWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93214857
_cell_length_b 5.95746799
_cell_length_c 8.39142769
_cell_angle_alpha 90.74287598
_cell_angle_beta 90.45216021
_cell_angle_gamma 90.28727367
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.0027541385819303,
2.827402345595257,
6.273661827270548
],
[
2.9596900602426253,
3.129486922796064,
2.0873398490222863
],
[
5.947204023291781,
2.9784446341956605,
8.399621762381138
],
[
2.9659819238795033,
0,
4.21912092423472
],
[
5.925786633967... | [
[
5.931963847759007,
0,
0.04681415846944048
],
[
0.030480351065548424,
5.956889268391321,
-0.07724017217660643
],
[
0,
0,
8.39142769
]
] | [
56,
56,
20,
20,
63,
63,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.005086 | 0.1995 | 0 | 2 | 2 | [
"Ba",
"Ca",
"Eu",
"O",
"W"
] |
mp-1220475 | mp-1220475 | Nb7S8 | # generated using pymatgen
data_Nb7S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73775389
_cell_length_b 6.73775389
_cell_length_c 6.46268900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999891
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nb7S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73775389
_cell_length_b 6.73775389
_cell_length_c 6.46268900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2301618279130015,
4.981366751915089,
-1.8902264154512867
],
[
3.2301618279130015,
4.981366751915088,
1.8902262259193632
],
[
3.230161827913,
1.7073986907242917,
-3.248170320874755e-8
],
[
6.445336680035002,
4.742519991355239,
-1.4765316909383899
],
... | [
[
6.462689,
0,
3.9572556988674046e-16
],
[
2.2339951416205456e-15,
5.835066097277235,
-3.3688770560068138
],
[
0,
0,
6.73775389
]
] | [
41,
41,
41,
41,
41,
41,
41,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.228028 | 0 | 0.069394 | 156 | 156 | [
"Nb",
"S"
] |
mp-1212048 | mp-1212048 | HoMn6(Sn2Ge)2 | # generated using pymatgen
data_HoMn6(Sn2Ge)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34758572
_cell_length_b 5.34758572
_cell_length_c 8.66926700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999652
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_HoMn6(Sn2Ge)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34758572
_cell_length_b 5.34758572
_cell_length_c 8.66926700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
0,
0,
0
],
[
-1.7763568394002505e-15,
4.631145001235204,
2.018560797547001
],
[
-1.7763568394002505e-15,
4.631145001235204,
6.650706202453
],
[
4.010689500962981,
2.315572500617602,
2.0185607975470004
],
[
4.010689500962981,
2.315572500617602... | [
[
5.347586001283976,
0,
1.5148478249396093e-15
],
[
-2.67379300064199,
4.631145001235204,
3.274451867582047e-16
],
[
0,
0,
8.669267
]
] | [
67,
25,
25,
25,
25,
25,
25,
50,
50,
50,
50,
32,
32
] | [
1,
1,
1
] | -0.226289 | 0 | 0 | 191 | 191 | [
"Ge",
"Ho",
"Mn",
"Sn"
] |
mp-1221528 | mp-1221528 | Mn2SbAs | # generated using pymatgen
data_Mn2SbAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84665616
_cell_length_b 3.84665616
_cell_length_c 5.66690600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000275
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn2SbAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84665616
_cell_length_b 3.84665616
_cell_length_c 5.66690600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
4.364350655181999
],
[
0,
0,
1.3025553448179992
],
[
1.9233280000544921,
1.1104340001134858,
2.833453
],
[
-2.9038460525447105e-16,
2.220868000226972,
5.202494917002892e-16
]
] | [
[
3.8466560001089842,
0,
1.089668959724422e-15
],
[
-1.9233280000544932,
3.3313020003404574,
2.355397576882225e-16
],
[
0,
0,
5.666906
]
] | [
25,
25,
51,
33
] | [
1,
1,
1
] | -0.147523 | 0 | 0.050938 | 187 | 187 | [
"As",
"Mn",
"Sb"
] |
mp-12326 | mp-12326 | CaZn(GeO3)2 | # generated using pymatgen
data_CaZn(GeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88258194
_cell_length_b 6.88258194
_cell_length_c 5.51303472
_cell_angle_alpha 78.43994261
_cell_angle_beta 78.43994261
_cell_angle_gamma 82.89265486
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_CaZn(GeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.31803800
_cell_length_b 9.11141200
_cell_length_c 5.51303472
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.50630454
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.209968685582237,
4.681149157192274,
2.955930660475539
],
[
4.424842614154115,
2.0362142034089747,
5.883008611806059
],
[
1.46553346842109,
0.6274756288771226,
6.595415471347196
],
[
5.169277831315262,
6.089887731724125,
2.243523800934404
],
[
1... | [
[
5.401203852770102,
0,
1.1047844879191968
],
[
1.2336074469662497,
6.717363360601248,
0.8515728443624014
],
[
0,
0,
6.88258194
]
] | [
20,
20,
30,
30,
32,
32,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.365033 | 2.4903 | 0.016984 | 15 | 15 | [
"Ca",
"Ge",
"O",
"Zn"
] |
mp-1186862 | mp-1186862 | Tb5Mg | # generated using pymatgen
data_Tb5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62834882
_cell_length_b 6.62834882
_cell_length_c 6.62834823
_cell_angle_alpha 55.39132750
_cell_angle_beta 55.39132750
_cell_angle_gamma 55.39132625
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_Tb5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16138192
_cell_length_b 6.16138192
_cell_length_c 16.77877136
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.160682586322039,
3.3537891054598834,
2.8636560101240014
],
[
5.574290927468941,
5.084973376443423,
4.752377467945276
],
[
0.6727803061493003,
1.7311842709835397,
0.9749345523027264
],
[
6.182816711926377,
4.2305046202126215,
8.10634910260779
],
[
... | [
[
5.455465201905378,
0,
2.8636560101240014
],
[
1.976144309017451,
5.084973376443423,
2.8636560101240014
],
[
0,
0,
6.62834823
]
] | [
65,
65,
65,
65,
65,
12
] | [
1,
1,
1
] | 0.015051 | 0 | 0.04349 | 155 | 155 | [
"Mg",
"Tb"
] |
mp-1113004 | mp-1113004 | Cs2LiScCl6 | # generated using pymatgen
data_Cs2LiScCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36232934
_cell_length_b 7.36232934
_cell_length_c 7.36232934
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs2LiScCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.41190600
_cell_length_b 10.41190600
_cell_length_c 10.41190600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.125321413155838,
1.502829183443473,
3.6811646700000016
],
[
6.375964239467519,
4.508487550330412,
11.04349401
],
[
4.25064282631168,
3.005658366886942,
7.36232934
],
[
0,
0,
0
],
[
3.1533818871275834,
4.557419668543332,
5.46181764417240... | [
[
6.37596423946752,
0,
3.6811646699999994
],
[
2.1253214131558402,
6.0113167337738815,
3.6811646700000007
],
[
0,
0,
7.36232934
]
] | [
55,
55,
3,
21,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.418505 | 3.7721 | 0.011216 | 225 | 225 | [
"Cl",
"Cs",
"Li",
"Sc"
] |
mp-24424 | mp-24424 | BaHBr | # generated using pymatgen
data_BaHBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58602800
_cell_length_b 4.58602800
_cell_length_c 7.46373300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_BaHBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58602800
_cell_length_b 4.58602800
_cell_length_c 7.46373300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
2.293014,
0,
6.021187468158001
],
[
-1.4040661277500344e-16,
2.293014,
1.4425455318420002
],
[
2.293014,
2.293014,
2.8081322555000687e-16
],
[
0,
0,
0
],
[
-1.4040661277500344e-16,
2.293014,
4.919779316814001
],
[
2.293014,
0,... | [
[
4.586028,
0,
2.8081322555000687e-16
],
[
-2.8081322555000687e-16,
4.586028,
2.8081322555000687e-16
],
[
0,
0,
7.463733
]
] | [
56,
56,
1,
1,
35,
35
] | [
1,
1,
1
] | -1.663149 | 3.456 | 0 | 129 | 129 | [
"Ba",
"Br",
"H"
] |
mp-862546 | mp-862546 | Sc2AlRu | # generated using pymatgen
data_Sc2AlRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66362237
_cell_length_b 4.66362237
_cell_length_c 4.66362237
_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_Sc2AlRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59535801
_cell_length_b 6.59535801
_cell_length_c 6.59535801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.038815446077391,
2.855873789882294,
6.995433554999999
],
[
1.3462718153591302,
0.9519579299607642,
2.331811185
],
[
2.6925436307182604,
1.903915859921529,
4.663622369999999
],
[
0,
0,
0
]
] | [
[
4.0388154460773915,
0,
2.331811185
],
[
1.3462718153591295,
3.8078317198430587,
2.3318111849999994
],
[
0,
0,
4.66362237
]
] | [
21,
21,
13,
44
] | [
1,
1,
1
] | -0.529614 | 0 | 0.018248 | 225 | 225 | [
"Sc",
"Al",
"Ru"
] |
mp-1102046 | mp-1102046 | MnInCu4 | # generated using pymatgen
data_MnInCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96886300
_cell_length_b 4.97526354
_cell_length_c 7.89676000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.95744628
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnInCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97206327
_cell_length_b 4.97206327
_cell_length_c 7.89676000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.484431666487589,
1.4307494661636582,
4.455020328080001
],
[
3.351049402339708e-7,
2.8798015318649455,
0.5066403280800004
],
[
2.4844316673473186,
1.4381377505742792,
7.4028571458000005
],
[
3.3424521052726166e-7,
2.8724132474543245,
3.4544771458
],
... | [
[
4.968863,
0,
3.0425510841758573e-16
],
[
-2.4844309984074706,
4.310550998028604,
3.046470284587765e-16
],
[
0,
0,
7.89676
]
] | [
25,
25,
49,
49,
29,
29,
29,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | 0.048279 | 0 | 0.051909 | 186 | 186 | [
"Cu",
"In",
"Mn"
] |
mp-638685 | mp-638685 | CsEuBr3 | # generated using pymatgen
data_CsEuBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31937100
_cell_length_b 8.39361000
_cell_length_c 11.92471700
_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_CsEuBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31937100
_cell_length_b 8.39361000
_cell_length_c 11.92471700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.21933539007,
3.9067470192300005,
2.9811792500000003
],
[
8.25972110993,
8.103552019230001,
2.9811792500000007
],
[
0.05964989006999998,
0.29005798077,
8.943537749999999
],
[
4.10003560993,
4.48686298077,
8.94353775
],
[
-2.569801904947804e-16,
... | [
[
8.319371,
0,
5.094145533034658e-16
],
[
-5.139603809895608e-16,
8.39361,
5.139603809895608e-16
],
[
0,
0,
11.924717
]
] | [
55,
55,
55,
55,
63,
63,
63,
63,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.293615 | 1.0355 | 0 | 62 | 62 | [
"Br",
"Cs",
"Eu"
] |
mp-1181434 | mp-1181434 | Er3Co11B4 | # generated using pymatgen
data_Er3Co11B4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99756230
_cell_length_b 4.99756230
_cell_length_c 9.74310500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000402
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Er3Co11B4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99756230
_cell_length_b 4.99756230
_cell_length_c 9.74310500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
0,
0,
3.3346556310899995
],
[
0,
0,
6.40844936891
],
[
1.2213355513477086e-15,
2.8853439976369484,
9.743105
],
[
2.4987809981683626,
1.442671998818474,
9.743105000000002
],
[
2.498780998168362,
1.2646306642696184e... | [
[
4.997561996336724,
0,
1.4156940941826502e-15
],
[
-2.4987809981683613,
4.328015996455422,
3.0601243371172424e-16
],
[
0,
0,
9.743105
]
] | [
68,
68,
68,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.386758 | 0 | 0.008835 | 191 | 191 | [
"B",
"Co",
"Er"
] |
mp-1173936 | mp-1173936 | Li3Mn2CoO6 | # generated using pymatgen
data_Li3Mn2CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11684041
_cell_length_b 5.11684041
_cell_length_c 5.19859978
_cell_angle_alpha 79.62449273
_cell_angle_beta 79.62449273
_cell_angle_gamma 118.72267621
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li3Mn2CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21531000
_cell_length_b 8.80504200
_cell_length_c 5.19859978
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.69520191
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.1822832473996951,
2.1337389770952138,
1.6777637230462297
],
[
-1.3714340566208458,
3.5487279797559044,
1.6777637230462297
],
[
3.736000551420236,
0.7187499744345229,
1.6777637230462297
],
[
2.4597849979393653,
1.4258881413556934,
4.27706361304623
],
... | [
[
5.033172645002863,
0,
-0.9215361669537705
],
[
-2.668606150203473,
4.2674779541904275,
-0.9215361669537705
],
[
0,
0,
5.19859978
]
] | [
3,
3,
3,
25,
25,
27,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.986009 | 0 | 0.038068 | 12 | 12 | [
"Co",
"Li",
"Mn",
"O"
] |
mp-770843 | mp-770843 | VCrO3 | # generated using pymatgen
data_VCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10522800
_cell_length_b 5.50336264
_cell_length_c 7.50375344
_cell_angle_alpha 95.83462303
_cell_angle_beta 90.06115366
_cell_angle_gamma 90.04417409
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_VCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10522800
_cell_length_b 5.50336264
_cell_length_c 7.50375344
_cell_angle_alpha 95.83462303
_cell_angle_beta 90.06115366
_cell_angle_gamma 90.04417409
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
0.0034315247295956535,
1.635162533199708,
6.222888759789214
],
[
2.553237214875707,
1.1165902054573884,
4.77984734709981
],
[
0.007957868153785429,
3.833073959694082,
0.7049434970058144
],
[
5.10154880647715,
1.6278755077008633,
2.472215582317931
],
... | [
[
5.105225092064635,
0,
0.00544897583575448
],
[
0.004840130743107765,
5.4748501118288795,
-0.5594579282568787
],
[
0,
0,
7.50375344
]
] | [
23,
23,
23,
23,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.43938 | 0.0143 | 0.011187 | 1 | 1 | [
"Cr",
"O",
"V"
] |
mp-1205557 | mp-1205557 | Ba2UTiO6 | # generated using pymatgen
data_Ba2UTiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98196356
_cell_length_b 5.98196356
_cell_length_c 5.98196356
_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_Ba2UTiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45977400
_cell_length_b 8.45977400
_cell_length_c 8.45977400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.180532407472796,
3.663189595480685,
8.972945339999999
],
[
1.7268441358242652,
1.2210631984935605,
2.990981779999999
],
[
3.453688271648531,
2.4421263969871227,
5.981963559999999
],
[
0,
0,
0
],
[
2.5603848928100947,
3.70544815065415,
4... | [
[
5.180532407472796,
0,
2.99098178
],
[
1.7268441358242657,
4.884252793974246,
2.99098178
],
[
0,
0,
5.981963559999999
]
] | [
56,
56,
92,
22,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.508538 | 0 | 0 | 225 | 225 | [
"Ba",
"O",
"Ti",
"U"
] |
mp-9514 | mp-9514 | Mg(AlC)2 | # generated using pymatgen
data_Mg(AlC)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39064637
_cell_length_b 3.39064637
_cell_length_c 5.82371600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000725
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Mg(AlC)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39064637
_cell_length_b 3.39064637
_cell_length_c 5.82371600
_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
],
[
1.6953229992201904,
0.9787953329765019,
3.7853629865560006
],
[
2.2550628089298746e-17,
1.957590665953004,
2.0383530134440004
],
[
2.2550628089298746e-17,
1.957590665953004,
4.250846782720001
],
[
1.6953229992201904,
0.9787953329... | [
[
3.3906459984403803,
0,
9.604918396159222e-16
],
[
-1.6953229992201906,
2.936385998929506,
2.076172112030546e-16
],
[
0,
0,
5.823716
]
] | [
12,
13,
13,
6,
6
] | [
1,
1,
1
] | -0.06273 | 1.8172 | 0.006994 | 164 | 164 | [
"Mg",
"Al",
"C"
] |
mp-1112467 | mp-1112467 | K2GaAgF6 | # generated using pymatgen
data_K2GaAgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14053084
_cell_length_b 6.14053084
_cell_length_c 6.14053084
_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_K2GaAgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.68402199
_cell_length_b 8.68402199
_cell_length_c 8.68402199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.3178557001617985,
3.7602918269559447,
9.210796260000002
],
[
1.7726185667206,
1.2534306089853164,
3.070265420000002
],
[
0,
0,
0
],
[
3.545237133441199,
2.5068612179706307,
6.140530840000002
],
[
1.571639073625818,
1.111316646538561,
6.... | [
[
5.317855700161799,
0,
3.0702654199999997
],
[
1.7726185667205985,
5.013722435941259,
3.070265420000001
],
[
0,
0,
6.14053084
]
] | [
19,
19,
31,
47,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.690748 | 2.2432 | 0 | 225 | 225 | [
"Ag",
"F",
"Ga",
"K"
] |
mp-1216503 | mp-1216503 | V6InS8 | # generated using pymatgen
data_V6InS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.18630569
_cell_length_b 9.18630569
_cell_length_c 3.23650000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999774
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V6InS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.18630569
_cell_length_b 9.18630569
_cell_length_c 3.23650000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3933658580000023,
5.617033217318359,
-1.8045856702214034
],
[
2.3933658580000015,
3.584240789554388,
0.6309520786335866
],
[
2.393365858000003,
6.7098745444150065,
1.1736329639814616
],
[
0.7785918590000024,
7.632204048061779,
-2.7947914194923245
],
... | [
[
3.2365,
0,
1.9817846827202043e-16
],
[
3.0458462653718582e-15,
7.955574275643876,
-4.593153158803177
],
[
0,
0,
9.18630569
]
] | [
23,
23,
23,
23,
23,
23,
49,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.196872 | 0 | 0.017058 | 143 | 143 | [
"In",
"S",
"V"
] |
mp-1120788 | mp-1120788 | CoCl2 | # generated using pymatgen
data_CoCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52767734
_cell_length_b 3.52767734
_cell_length_c 16.59289300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998759
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CoCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52767734
_cell_length_b 3.52767734
_cell_length_c 16.59289300
_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
],
[
6.527515568272781e-17,
2.036705334516707,
1.3362754519689999
],
[
1.7638390008557046,
1.0183526672583538,
15.256617548031002
]
] | [
[
3.5276780017114087,
0,
9.99309846853654e-16
],
[
-1.7638390008557046,
3.055058001775061,
2.160079381427825e-16
],
[
0,
0,
16.592893
]
] | [
27,
17,
17
] | [
1,
1,
1
] | -0.981378 | 0.1097 | 0.000419 | 164 | 164 | [
"Cl",
"Co"
] |
mp-1173352 | mp-1173352 | PmPaO4 | # generated using pymatgen
data_PmPaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67785526
_cell_length_b 6.67785526
_cell_length_c 6.67785526
_cell_angle_alpha 131.47831865
_cell_angle_beta 131.47831865
_cell_angle_gamma 71.05422439
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PmPaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48774600
_cell_length_b 5.48774600
_cell_length_c 10.86942000
_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
],
[
3.4982547370180535,
1.2246976929479507,
1.0840602366908083
],
[
1.9934175090578696,
2.449395385895901,
-2.25486739343065
],
[
0.48858028109768536,
3.6740930788438515,
1.084060236447891
],
[
1.0046571632584878,
4.20101191304855,
... | [
[
5.003091964978238,
0,
-2.2548673931877325
],
[
-1.016256946862499,
4.898790771791802,
-2.2548673936735675
],
[
0,
0,
6.677855259999999
]
] | [
61,
61,
91,
91,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -4.134515 | 2.7876 | 0 | 141 | 141 | [
"O",
"Pa",
"Pm"
] |
mp-1173178 | mp-1173178 | SrLaCuRuO6 | # generated using pymatgen
data_SrLaCuRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81242200
_cell_length_b 5.70343941
_cell_length_c 7.70900130
_cell_angle_alpha 89.80954195
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SrLaCuRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70343941
_cell_length_b 5.81242200
_cell_length_c 9.57421611
_cell_angle_alpha 90.00000000
_cell_angle_beta 126.37244446
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.8345595054402346,
3.1008806376239995,
1.9240839766941202
],
[
5.686263455025376,
5.617752362376,
5.7880640679117406
],
[
0.0664047781700387,
0.3155389531139998,
1.903765884270693
],
[
2.9181087277551807,
2.590672046886,
5.767745975488315
],
[
0... | [
[
5.703407899170282,
0,
0.018958882435240642
],
[
-3.559081998796828e-16,
5.812422,
3.559081998796828e-16
],
[
0,
0,
7.7090013
]
] | [
38,
38,
57,
57,
29,
29,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.334563 | 0.0137 | 0.018699 | 7 | 7 | [
"Cu",
"La",
"O",
"Ru",
"Sr"
] |
mp-20136 | mp-20136 | BaPb | # generated using pymatgen
data_BaPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00766036
_cell_length_b 7.00766036
_cell_length_c 4.90388300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 134.72352642
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_BaPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39465600
_cell_length_b 12.93549000
_cell_length_c 4.90388300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
1.22597075,
0.661542059587785,
1.5862680949044516
],
[
3.677912250000001,
4.31747484155911,
3.344927948573125
],
[
1.2259707500000006,
2.1006920417459853,
5.03711096633482
],
[
3.6779122500000008,
2.8783248594009097,
-0.10591492285724355
]
] | [
[
4.903883,
0,
3.00276230967156e-16
],
[
8.006869851857097e-16,
4.979016901146894,
-2.0764643165224226
],
[
0,
0,
7.00766036
]
] | [
56,
56,
82,
82
] | [
1,
1,
1
] | -0.588224 | 0 | 0 | 63 | 63 | [
"Ba",
"Pb"
] |
mp-864926 | mp-864926 | HfPaTc2 | # generated using pymatgen
data_HfPaTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75271499
_cell_length_b 4.75271499
_cell_length_c 4.75271499
_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_HfPaTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72135400
_cell_length_b 6.72135400
_cell_length_c 6.72135400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.74398127885807,
1.940287769729476,
4.752714989999999
],
[
0,
0,
0
],
[
1.3719906394290349,
0.9701438848647382,
2.3763574949999997
],
[
4.115971918287105,
2.910431654594215,
7.129072485
]
] | [
[
4.115971918287105,
0,
2.3763574949999997
],
[
1.3719906394290342,
3.880575539458953,
2.3763574949999997
],
[
0,
0,
4.75271499
]
] | [
72,
91,
43,
43
] | [
1,
1,
1
] | -0.363921 | 0 | 0 | 225 | 225 | [
"Hf",
"Pa",
"Tc"
] |
mp-1208300 | mp-1208300 | TbPPd | # generated using pymatgen
data_TbPPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04026500
_cell_length_b 6.96098700
_cell_length_c 7.76171300
_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_TbPPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04026500
_cell_length_b 6.96098700
_cell_length_c 7.76171300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
1.0100662499999997,
3.6775799249310004,
1.4605525820620004
],
[
3.03019875,
3.2834070750690003,
6.301160417938001
],
[
3.0301987499999994,
6.763900575069,
5.341409082062
],
[
1.01006625,
0.197086424931,
2.420303917938
],
[
1.0100662499999997,
... | [
[
4.040265,
0,
2.47394879997854e-16
],
[
-4.2623752242281687e-16,
6.960987,
4.2623752242281687e-16
],
[
0,
0,
7.761713
]
] | [
65,
65,
65,
65,
15,
15,
15,
15,
46,
46,
46,
46
] | [
1,
1,
1
] | -1.264589 | 0 | 0 | 62 | 62 | [
"P",
"Pd",
"Tb"
] |
mp-8256 | mp-8256 | ZnPtF6 | # generated using pymatgen
data_ZnPtF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50901954
_cell_length_b 5.50901954
_cell_length_c 5.50901940
_cell_angle_alpha 55.48777446
_cell_angle_beta 55.48777446
_cell_angle_gamma 55.48776671
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZnPtF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12911829
_cell_length_b 5.12911829
_cell_length_c 13.93628701
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0906192416975764,
2.116085856242693,
5.142217390383033
],
[
0,
0,
0
],
[
1.9191267867669415,
0.43439856891292505,
5.31648173692728
],
[
1.71089241381162,
3.209238880890819,
6.206268170871588
],
[
2.1058432341045012,
2.600064316767386,
3... | [
[
4.539461367112823,
0,
2.387707690383033
],
[
1.64177711628233,
4.232171712485387,
2.387707690383033
],
[
0,
0,
5.5090194
]
] | [
30,
78,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.034822 | 2.1396 | 0 | 148 | 148 | [
"Zn",
"Pt",
"F"
] |
mp-22725 | mp-22725 | TiInCu2 | # generated using pymatgen
data_TiInCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42808793
_cell_length_b 4.42808793
_cell_length_c 4.42808793
_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_TiInCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26226201
_cell_length_b 6.26226201
_cell_length_c 6.26226201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.556557758380832,
1.807759327446166,
4.428087929999999
],
[
0,
0,
0
],
[
3.8348366375712493,
2.711638991169249,
6.642131895
],
[
1.278278879190416,
0.9038796637230823,
2.214043964999999
]
] | [
[
3.8348366375712493,
0,
2.2140439650000006
],
[
1.2782788791904165,
3.615518654892332,
2.2140439650000006
],
[
0,
0,
4.42808793
]
] | [
22,
49,
29,
29
] | [
1,
1,
1
] | -0.109212 | 0 | 0 | 225 | 225 | [
"Ti",
"In",
"Cu"
] |
mp-753360 | mp-753360 | BiOF | # generated using pymatgen
data_BiOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64413900
_cell_length_b 6.53816300
_cell_length_c 7.74926500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi... | # generated using pymatgen
data_BiOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64413900
_cell_length_b 6.53816300
_cell_length_c 7.74926500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi... | [
[
2.7331042500000002,
1.329515831561,
0.7616830061150003
],
[
0.9110347499999999,
1.939565668439,
4.636315506115
],
[
2.73310425,
4.598597331561001,
3.1129494938850004
],
[
0.9110347499999997,
5.208647168439,
6.987581993885001
],
[
2.73310425000000... | [
[
3.644139,
0,
2.231391580999018e-16
],
[
-4.0034701951268283e-16,
6.538163,
4.0034701951268283e-16
],
[
0,
0,
7.749265
]
] | [
83,
83,
83,
83,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.175367 | 3.1144 | 0.040589 | 62 | 62 | [
"Bi",
"O",
"F"
] |
mp-21001 | mp-21001 | Y(GeRu)2 | # generated using pymatgen
data_Y(GeRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80437316
_cell_length_b 5.80437316
_cell_length_c 5.80437316
_cell_angle_alpha 136.81714064
_cell_angle_beta 136.81714064
_cell_angle_gamma 62.71952115
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Y(GeRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27185000
_cell_length_b 4.27185000
_cell_length_c 9.91290000
_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
],
[
2.1111823769863682,
2.4723522540856293,
-0.4698039786033216
],
[
1.2388000525746623,
1.4507273913096603,
3.130219660042212
],
[
2.823546037548035,
0.9807699113488223,
1.3302078406017812
],
[
0.5264363920129962,
2.942309734046467,... | [
[
3.972100860315555,
0,
-1.5719787395158837
],
[
-0.6221184307545233,
3.923079645395289,
-1.5719787390452264
],
[
0,
0,
5.804373160000001
]
] | [
39,
32,
32,
44,
44
] | [
1,
1,
1
] | -0.653742 | 0 | 0 | 139 | 139 | [
"Ge",
"Ru",
"Y"
] |
mp-1216436 | mp-1216436 | V6GaGe | # generated using pymatgen
data_V6GaGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77793700
_cell_length_b 4.77793700
_cell_length_c 4.77793700
_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_V6GaGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77793700
_cell_length_b 4.77793700
_cell_length_c 4.77793700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.4628213133944267e-16,
2.3889685,
3.585922943429
],
[
2.3889685,
1.192014056571,
2.1927194128535902e-16
],
[
3.585922943429,
0,
2.3889685
],
[
-1.4628213133944267e-16,
2.3889685,
1.192014056571
],
[
2.3889685,
3.585922943429,
3.65856584... | [
[
4.777937,
0,
2.9256426267888534e-16
],
[
-2.9256426267888534e-16,
4.777937,
2.9256426267888534e-16
],
[
0,
0,
4.777937
]
] | [
23,
23,
23,
23,
23,
23,
31,
32
] | [
1,
1,
1
] | -0.253163 | 0 | 0.001401 | 200 | 200 | [
"Ga",
"Ge",
"V"
] |
mp-8613 | mp-8613 | MnPS3 | # generated using pymatgen
data_MnPS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06739945
_cell_length_b 6.06742206
_cell_length_c 7.34592981
_cell_angle_alpha 97.81530306
_cell_angle_beta 97.81461866
_cell_angle_gamma 119.99367902
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnPS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06799044
_cell_length_b 10.50872900
_cell_length_c 7.34592981
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.77870227
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9545599746686357,
1.6985139097039403,
6.520861157075475
],
[
-0.11772688886102024,
3.405536620502579,
-0.8249942679174512
],
[
0.14610103032740526,
0.26305823756299374,
1.0615400573924598
],
[
2.6900620369779262,
4.841257714153379,
4.634412004671249
... | [
[
6.011065156200433,
0,
-0.8250491755572449
],
[
-3.174789022368825,
5.104259804858518,
-0.8249742988799015
],
[
0,
0,
7.34592981
]
] | [
25,
25,
15,
15,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.70805 | 0.2186 | 0 | 12 | 12 | [
"Mn",
"P",
"S"
] |
mp-8924 | mp-8924 | Ba2LiFe2N3 | # generated using pymatgen
data_Ba2LiFe2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80630471
_cell_length_b 6.80630471
_cell_length_c 6.79779545
_cell_angle_alpha 89.15592796
_cell_angle_beta 89.15592796
_cell_angle_gamma 119.47094212
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba2LiFe2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86066000
_cell_length_b 11.75731600
_cell_length_c 6.79779545
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.67494731
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.5822538327533529,
4.032380163170121,
3.3333206341934485
],
[
2.6884181770492863,
1.0300039047178042,
1.5508947190978317
],
[
6.065193055917117,
1.8913359177475584,
0.02426366591243925
],
[
3.959028711621183,
4.893712176199875,
1.8066895810080565
],
... | [
[
6.797057810769409,
0,
-0.10014038695391139
],
[
-0.14961092209893836,
5.9237160809176785,
-3.3485800229401996
],
[
0,
0,
6.80630471
]
] | [
56,
56,
56,
56,
3,
3,
26,
26,
26,
26,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.573432 | 0 | 0.014259 | 15 | 15 | [
"Ba",
"Fe",
"Li",
"N"
] |
mp-22384 | mp-22384 | DyInPt | # generated using pymatgen
data_DyInPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69411831
_cell_length_b 7.69411831
_cell_length_c 3.86524000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000262
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyInPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69411831
_cell_length_b 7.69411831
_cell_length_c 3.86524000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9326200000000011,
2.7062000522829734,
1.5624254936640336
],
[
1.9326200000000016,
3.9571016879831276,
-2.2846336041352036
],
[
1.9326200000000024,
6.6633017402661014,
0.7222087198651282
],
[
6.652096939213035e-16,
1.7374892452830863,
-1.003139830510763... | [
[
3.86524,
0,
2.3667768969681576e-16
],
[
2.5510908474288267e-15,
6.6633017402661014,
-3.8470588503030223
],
[
0,
0,
7.694118310000001
]
] | [
66,
66,
66,
49,
49,
49,
78,
78,
78
] | [
1,
1,
1
] | -0.994087 | 0 | 0 | 189 | 189 | [
"Dy",
"In",
"Pt"
] |
mp-1226497 | mp-1226497 | CePrO4 | # generated using pymatgen
data_CePrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80721005
_cell_length_b 6.80721005
_cell_length_c 6.80720979
_cell_angle_alpha 33.88115081
_cell_angle_beta 33.88115081
_cell_angle_gamma 33.88115254
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CePrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96696586
_cell_length_b 3.96696586
_cell_length_c 19.23102998
_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
],
[
2.758101360358694,
1.6909761412749975,
4.559497985970624
],
[
3.4804315580284735,
2.133832646818072,
2.188068350023896
],
[
0.653989962162812,
0.40095749871456227,
4.66014300131013
],
[
4.862212758554575,
2.9809947838354325,
... | [
[
3.7948291439922195,
0,
1.1558930909706238
],
[
1.7213735767251686,
3.381952282549995,
1.1558930909706238
],
[
0,
0,
6.80720979
]
] | [
58,
59,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.463871 | 0 | 0.056652 | 166 | 166 | [
"Ce",
"O",
"Pr"
] |
mp-17118 | mp-17118 | Y3Ge5 | # generated using pymatgen
data_Y3Ge5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.12045744
_cell_length_b 9.18651811
_cell_length_c 7.48837491
_cell_angle_alpha 82.98489274
_cell_angle_beta 55.07554627
_cell_angle_gamma 41.93956099
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y3Ge5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79712000
_cell_length_b 13.80928800
_cell_length_c 17.43450199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7504953166363357,
3.5190899062977845,
5.507822111042858
],
[
2.750495316131711,
0.06676790745757098,
0.9145630550996563
],
[
3.759189965396966,
6.861724730590849,
7.347697720926163
],
[
7.242791301096799,
6.861724730590849,
5.497072612487666
],
[
... | [
[
5.500990632243903,
0,
1.8291261101763059
],
[
2.7504953171312043,
6.904643997680429,
0.9145630562777617
],
[
0,
0,
9.18651811069679
]
] | [
39,
39,
39,
39,
39,
39,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.721182 | 0 | 0 | 43 | 43 | [
"Ge",
"Y"
] |
mp-1221901 | mp-1221901 | Mn2In2CuPd3 | # generated using pymatgen
data_Mn2In2CuPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83467625
_cell_length_b 7.83467625
_cell_length_c 7.83467672
_cell_angle_alpha 33.33774720
_cell_angle_beta 33.33774720
_cell_angle_gamma 33.33775368
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Mn2In2CuPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49459964
_cell_length_b 4.49459964
_cell_length_c 22.17735591
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.5709439540678667,
0.9612419711657582,
2.5880931616362552
],
[
4.695181721737078,
2.87292600190943,
7.823226805425626
],
[
6.259578144108985,
3.830161616096381,
2.598510463938033
],
[
3.1380784351489934,
1.9201529709983924,
5.188909067636817
],
[
... | [
[
4.305729190629816,
0,
1.289231885668848
],
[
1.9598513796655121,
3.8338344294798232,
1.289231885668848
],
[
0,
0,
7.83467672
]
] | [
25,
25,
49,
49,
29,
46,
46,
46
] | [
1,
1,
1
] | -0.273277 | 0 | 0.049387 | 160 | 160 | [
"Cu",
"In",
"Mn",
"Pd"
] |
mp-1105944 | mp-1105944 | HS2N(O2F)2 | # generated using pymatgen
data_HS2N(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97841700
_cell_length_b 5.29680200
_cell_length_c 6.92635529
_cell_angle_alpha 79.63596661
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_HS2N(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29680200
_cell_length_b 7.97841700
_cell_length_c 6.92635529
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.36403339
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.803268087343968,
1.499754382018268,
7.943655037131001
],
[
-0.7525290869352438,
5.31359461860988,
3.954446537131
],
[
1.583254587614852,
0.7143387626218576,
0.5400271330620003
],
[
2.467484412793872,
6.09901023800629,
4.529235633062001
],
[
0.7... | [
[
5.296802,
0,
3.243355807508649e-16
],
[
-1.2460629995912753,
6.813349000628148,
4.2411694178279186e-16
],
[
0,
0,
7.978417
]
] | [
1,
1,
16,
16,
16,
16,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.57556 | 5.8193 | 0.076709 | 4 | 4 | [
"F",
"H",
"N",
"O",
"S"
] |
mp-13182 | mp-13182 | Li2TiGeO5 | # generated using pymatgen
data_Li2TiGeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65929700
_cell_length_b 6.65929700
_cell_length_c 4.55250100
_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_Li2TiGeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65929700
_cell_length_b 6.65929700
_cell_length_c 4.55250100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.2762504999999997,
4.99447275,
1.6648242500000001
],
[
2.2762504999999997,
1.66482425,
1.66482425
],
[
2.2762505,
1.66482425,
4.99447275
],
[
2.2762504999999993,
4.99447275,
4.99447275
],
[
0.47511266186299955,
6.659297,
3.3296485
],
... | [
[
4.552501,
0,
2.7876028888825627e-16
],
[
-4.077643377810786e-16,
6.659297,
4.077643377810786e-16
],
[
0,
0,
6.659297
]
] | [
3,
3,
3,
3,
22,
22,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.715895 | 3.6062 | 0 | 129 | 129 | [
"Ge",
"Li",
"O",
"Ti"
] |
mp-1216430 | mp-1216430 | V6SiSn | # generated using pymatgen
data_V6SiSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84271600
_cell_length_b 4.84271600
_cell_length_c 4.84271600
_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_V6SiSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84271600
_cell_length_b 4.84271600
_cell_length_c 4.84271600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.4826541621449185e-16,
2.421358,
3.5575414997720003
],
[
2.421358,
1.285174500228,
2.269596581169928e-16
],
[
3.557541499772,
0,
2.421358
],
[
-1.4826541621449185e-16,
2.421358,
1.2851745002280002
],
[
2.421358,
3.557541499772,
3.661020... | [
[
4.842716,
0,
2.965308324289837e-16
],
[
-2.965308324289837e-16,
4.842716,
2.965308324289837e-16
],
[
0,
0,
4.842716
]
] | [
23,
23,
23,
23,
23,
23,
14,
50
] | [
1,
1,
1
] | -0.239781 | 0 | 0.015376 | 200 | 200 | [
"Si",
"Sn",
"V"
] |
mp-1227746 | mp-1227746 | BaSr3Zr2Ti2O12 | # generated using pymatgen
data_BaSr3Zr2Ti2O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.03140278
_cell_length_b 10.03140278
_cell_length_c 10.03140280
_cell_angle_alpha 33.46883168
_cell_angle_beta 33.46883168
_cell_angle_gamma 33.46883151
_symmetry_Int_Tables_number 1
_chemical_formula_st... | # generated using pymatgen
data_BaSr3Zr2Ti2O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77680002
_cell_length_b 5.77680002
_cell_length_c 28.38216203
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_str... | [
[
3.0402758118205804,
1.8611861094428364,
9.9511097943866
],
[
1.0068096767977843,
0.6163454572190806,
6.682840427354339
],
[
7.01168438001712,
4.292390026308344,
6.773949343224588
],
[
5.025050532555166,
3.0762190108138574,
3.3499198165860564
],
[
... | [
[
5.532150890878026,
0,
1.6633475746116564
],
[
2.516016760065909,
4.926900967394208,
1.6633475746116564
],
[
0,
0,
10.0314028
]
] | [
56,
38,
38,
38,
40,
40,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.562852 | 2.212 | 0.038626 | 160 | 160 | [
"Ba",
"O",
"Sr",
"Ti",
"Zr"
] |
mp-1184995 | mp-1184995 | La3Cd | # generated using pymatgen
data_La3Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08167400
_cell_length_b 5.08167400
_cell_length_c 5.08167400
_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_La3Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08167400
_cell_length_b 5.08167400
_cell_length_c 5.08167400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
-1.5558139496025815e-16,
2.540837,
2.540837
],
[
2.540837,
0,
2.540837
],
[
2.540837,
2.540837,
3.111627899205163e-16
],
[
0,
0,
0
]
] | [
[
5.081674,
0,
3.111627899205163e-16
],
[
-3.111627899205163e-16,
5.081674,
3.111627899205163e-16
],
[
0,
0,
5.081674
]
] | [
57,
57,
57,
48
] | [
1,
1,
1
] | -0.12155 | 0 | 0.040731 | 221 | 221 | [
"Cd",
"La"
] |
mp-1225872 | mp-1225872 | Er4NiSn8 | # generated using pymatgen
data_Er4NiSn8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39037500
_cell_length_b 4.38600600
_cell_length_c 16.91011600
_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_Er4NiSn8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38600600
_cell_length_b 4.39037500
_cell_length_c 16.91011600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-2.0162470090524602e-16,
3.29278125,
15.2943544162
],
[
2.193003,
3.29278125,
6.7312745951920006
],
[
2.193003,
1.09759375,
10.213811524696
],
[
-6.720823363508201e-17,
1.09759375,
1.7105935143280013
],
[
-2.0162470090524602e-16,
3.29278125,
... | [
[
4.386006,
0,
2.685654104470543e-16
],
[
-2.6883293454032803e-16,
4.390375,
2.6883293454032803e-16
],
[
0,
0,
16.910116
]
] | [
68,
68,
68,
68,
28,
50,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.523904 | 0 | 0.034298 | 25 | 25 | [
"Er",
"Ni",
"Sn"
] |
mp-12181 | mp-12181 | BaSnS2 | # generated using pymatgen
data_BaSnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.51821300
_cell_length_b 6.18913900
_cell_length_c 6.35582889
_cell_angle_alpha 85.27534390
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaSnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18913900
_cell_length_b 12.51821300
_cell_length_c 6.35582889
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.72465610
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.777350005937908,
1.533960963218043,
1.5430700436580016
],
[
0.150032494264239,
1.6331550363236904,
7.802176543658
],
[
-0.11172400553361325,
4.800271035865423,
10.975142956342
],
[
5.515593506140056,
4.701076962759777,
4.7160364563420005
],
[
2... | [
[
6.189139,
0,
3.7897546329140254e-16
],
[
-0.5235129995957046,
6.3342319990834675,
3.8918227530333874e-16
],
[
0,
0,
12.518213
]
] | [
56,
56,
56,
56,
50,
50,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.543922 | 1.9963 | 0 | 14 | 14 | [
"Ba",
"S",
"Sn"
] |
mp-1104598 | mp-1104598 | ErB12 | # generated using pymatgen
data_ErB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28895649
_cell_length_b 5.28895649
_cell_length_c 5.28895649
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | # generated using pymatgen
data_ErB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47971400
_cell_length_b 7.47971400
_cell_length_c 7.47971400
_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
],
[
4.084979162181112,
0.7005894029727496,
5.288956490000001
],
[
2.5378810987600215,
0.7005894029727496,
6.182173973378915
],
[
2.5378810987600215,
0.7005894029727496,
4.395739006621085
],
[
3.053580453233718,
2.1592074453802543,
... | [
[
4.580370679850577,
0,
2.6444782450000006
],
[
1.5267902266168583,
4.318414890760507,
2.6444782450000006
],
[
0,
0,
5.2889564899999995
]
] | [
68,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.251531 | 0 | 0 | 225 | 225 | [
"B",
"Er"
] |
mp-1238967 | mp-1238967 | Rb3RuF6 | # generated using pymatgen
data_Rb3RuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99357900
_cell_length_b 7.09168910
_cell_length_c 7.17646625
_cell_angle_alpha 100.14255716
_cell_angle_beta 108.15781553
_cell_angle_gamma 100.12068668
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Rb3RuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99357900
_cell_length_b 7.09168910
_cell_length_c 7.17646625
_cell_angle_alpha 100.14255716
_cell_angle_beta 108.15781553
_cell_angle_gamma 100.12068668
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-0.8605263005564014,
3.3826931374299476,
-0.6244158844870533
],
[
3.3226555130344617,
0,
-1.089723427761352
],
[
0,
0,
3.588233125
],
[
0,
0,
0
],
[
-1.1811433568726115,
5.330150168966018,
4.611409163609217
],
[
6.105401781828732,... | [
[
6.645311026068923,
0,
-2.179446855522704
],
[
-1.721052601112803,
6.765386274859895,
-1.2488317689741066
],
[
0,
0,
7.17646625
]
] | [
37,
37,
37,
44,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.546049 | 0.2597 | 0.033848 | 2 | 2 | [
"F",
"Rb",
"Ru"
] |
mp-9672 | mp-9672 | K2NiP2 | # generated using pymatgen
data_K2NiP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62269558
_cell_length_b 7.62269558
_cell_length_c 5.61145700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 130.18088719
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2NiP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42116200
_cell_length_b 13.82717000
_cell_length_c 5.61145700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4028642500000008,
2.426450325156953,
5.225057573575959
],
[
1.4028642500000017,
4.582576139720135,
2.2453095124942606
],
[
4.20859275,
3.397375225692345,
-0.3068725568623318
],
[
4.20859275,
1.2412494111291634,
2.6728755042193657
],
[
0,
0,... | [
[
5.611457,
0,
3.4360264268015046e-16
],
[
2.229691621199262e-15,
5.823825550849298,
-2.7045105632863735
],
[
0,
0,
7.622695579999999
]
] | [
19,
19,
19,
19,
28,
28,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.46516 | 0.6446 | 0 | 63 | 63 | [
"K",
"Ni",
"P"
] |
mp-977421 | mp-977421 | TbGaRh2 | # generated using pymatgen
data_TbGaRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58410962
_cell_length_b 4.58410962
_cell_length_c 4.58410962
_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_TbGaRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48291000
_cell_length_b 6.48291000
_cell_length_c 6.48291000
_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
],
[
2.6466369231017537,
1.8714549156639475,
4.58410962
],
[
3.96995538465263,
2.8071823734959223,
6.876164430000001
],
[
1.3233184615508764,
0.9357274578319736,
2.2920548099999998
]
] | [
[
3.96995538465263,
0,
2.2920548100000007
],
[
1.3233184615508768,
3.7429098313278977,
2.2920548100000007
],
[
0,
0,
4.58410962
]
] | [
65,
31,
45,
45
] | [
1,
1,
1
] | -0.795299 | 0 | 0 | 225 | 225 | [
"Tb",
"Ga",
"Rh"
] |
mp-775319 | mp-775319 | Li2Mn3NiO8 | # generated using pymatgen
data_Li2Mn3NiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90283373
_cell_length_b 5.90283373
_cell_length_c 5.90283399
_cell_angle_alpha 59.09040896
_cell_angle_beta 59.09040896
_cell_angle_gamma 59.09041196
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li2Mn3NiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82149393
_cell_length_b 5.82149393
_cell_length_c 14.55752897
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
5.990875063697543,
4.207496954879226,
7.139130966945273
],
[
3.3973794599855767,
2.386039364946473,
5.811858466539224
],
[
3.397542256793895,
2.386153700009044,
2.893794509003297
],
[
4.247094114604016,
4.740984356834628,
4.312753520029715
],
[
5... | [
[
5.064506963783216,
0,
2.8706375488344493
],
[
1.7186933827973656,
4.763960940450419,
2.870637548834449
],
[
0,
0,
5.90283399
]
] | [
3,
3,
25,
25,
25,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.873852 | 0.7827 | 0.076801 | 160 | 160 | [
"Li",
"Mn",
"Ni",
"O"
] |
mp-865442 | mp-865442 | TiAlOs2 | # generated using pymatgen
data_TiAlOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32945643
_cell_length_b 4.32945643
_cell_length_c 4.32945643
_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_TiAlOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12277600
_cell_length_b 6.12277600
_cell_length_c 6.12277600
_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
],
[
2.4996128353052565,
1.767493186185278,
4.32945643
],
[
3.749419252957884,
2.651239779277918,
6.494184645
],
[
1.2498064176526291,
0.8837465930926384,
2.164728215000001
]
] | [
[
3.7494192529578836,
0,
2.1647282150000002
],
[
1.249806417652628,
3.5349863723705583,
2.1647282150000002
],
[
0,
0,
4.32945643
]
] | [
22,
13,
76,
76
] | [
1,
1,
1
] | -0.583849 | 0 | 0 | 225 | 225 | [
"Ti",
"Al",
"Os"
] |
mp-1222828 | mp-1222828 | LaNb2AgO7 | # generated using pymatgen
data_LaNb2AgO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.30538971
_cell_length_b 11.30538971
_cell_length_c 11.30538971
_cell_angle_alpha 159.95168909
_cell_angle_beta 159.95168909
_cell_angle_gamma 28.50111804
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_LaNb2AgO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93570800
_cell_length_b 3.93570800
_cell_length_c 21.91501200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.2671756306598834,
2.33915491818928,
1.5207794408496977
],
[
1.4873588243535862,
1.534580145467721,
8.414485234924415
],
[
0.878087201073459,
2.9053012977427506,
4.967632337774966
],
[
2.5788395357705522,
2.6607136658234474,
... | [
[
3.8756272803732874,
0,
-0.6850625168887643
],
[
-0.1210928253598171,
3.873735063657001,
-0.6850625173371232
],
[
0,
0,
11.30538971
]
] | [
57,
41,
41,
47,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.894919 | 1.2 | 0.064722 | 119 | 119 | [
"Ag",
"La",
"Nb",
"O"
] |
mp-865089 | mp-865089 | NaCeTl2 | # generated using pymatgen
data_NaCeTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43371256
_cell_length_b 5.43371256
_cell_length_c 5.43371256
_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_NaCeTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68443000
_cell_length_b 7.68443000
_cell_length_c 7.68443000
_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
],
[
3.137155409215051,
2.2183038634920216,
5.433712560000001
],
[
1.5685777046075253,
1.1091519317460103,
2.7168562799999996
],
[
4.705733113822577,
3.3274557952380315,
8.150568840000002
]
] | [
[
4.705733113822576,
0,
2.7168562800000005
],
[
1.5685777046075253,
4.436607726984041,
2.7168562800000005
],
[
0,
0,
5.43371256
]
] | [
11,
58,
81,
81
] | [
1,
1,
1
] | -0.200861 | 0 | 0 | 225 | 225 | [
"Ce",
"Na",
"Tl"
] |
mp-1224137 | mp-1224137 | In5S8 | # generated using pymatgen
data_In5S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68162482
_cell_length_b 7.68162482
_cell_length_c 7.68162482
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I... | # generated using pymatgen
data_In5S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.86345800
_cell_length_b 10.86345800
_cell_length_c 10.86345800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.042707848248828,
0.7373010862778799,
5.875609531007028
],
[
1.042707848248828,
0.7373010862778799,
1.8060152889929695
],
[
2.217498513808512,
4.060110870645521,
3.8408124099999994
],
[
4.567079844927879,
0.7373010862778814,
3.840812409999999
],
[
... | [
[
6.652482236461065,
0,
3.8408124100000007
],
[
2.217494078820355,
6.2720204014995575,
3.8408124100000003
],
[
0,
0,
7.681624819999999
]
] | [
49,
49,
49,
49,
49,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.739952 | 0 | 0.062751 | 216 | 216 | [
"In",
"S"
] |
mp-19116 | mp-19116 | Sr2CaMoO6 | # generated using pymatgen
data_Sr2CaMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95549100
_cell_length_b 5.80884900
_cell_length_c 10.09765912
_cell_angle_alpha 55.05620848
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sr2CaMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80884900
_cell_length_b 5.95549100
_cell_length_c 10.09765912
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.94379152
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.843569450620916,
3.2496493970960003,
2.0929680139554834
],
[
0.06084160274592789,
0.27190389709600005,
2.0544870913722826
],
[
5.747980503987759,
5.683587102904,
6.240423119283251
],
[
2.9652526561127726,
2.7058416029040004,
6.201942196700048
],
[
... | [
[
5.808822106733688,
0,
0.01767589101009423
],
[
-3.6466864952504353e-16,
5.955491,
3.6466864952504353e-16
],
[
0,
0,
8.277234319645439
]
] | [
38,
38,
38,
38,
20,
20,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.920082 | 2.5556 | 0 | 14 | 14 | [
"Ca",
"Mo",
"O",
"Sr"
] |
mp-864644 | mp-864644 | AcCdHg2 | # generated using pymatgen
data_AcCdHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40649178
_cell_length_b 5.40649178
_cell_length_c 5.40649178
_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_AcCdHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64593400
_cell_length_b 7.64593400
_cell_length_c 7.64593400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.121439484554498,
2.2071910265919286,
5.406491779999999
],
[
0,
0,
0
],
[
4.682159226831748,
3.310786539887892,
8.109737669999998
],
[
1.5607197422772494,
1.1035955132959643,
2.7032458900000003
]
] | [
[
4.6821592268317485,
0,
2.7032458899999994
],
[
1.5607197422772483,
4.414382053183855,
2.703245889999999
],
[
0,
0,
5.406491779999999
]
] | [
89,
48,
80,
80
] | [
1,
1,
1
] | -0.41309 | 0 | 0 | 225 | 225 | [
"Ac",
"Cd",
"Hg"
] |
mp-33723 | mp-33723 | BiTeBr | # generated using pymatgen
data_BiTeBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35790077
_cell_length_b 4.35790077
_cell_length_c 6.91432700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001174
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BiTeBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35790077
_cell_length_b 4.35790077
_cell_length_c 6.91432700
_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,
6.878116669501
],
[
2.1789499983451597,
1.2580176657423383,
5.137151359844001
],
[
-8.725982886963913e-17,
2.516035331484677,
1.8133859706549997
]
] | [
[
4.35789999669032,
0,
1.2344925971654506e-15
],
[
-2.17894999834516,
3.774052997227015,
2.6684446144911426e-16
],
[
0,
0,
6.914327
]
] | [
83,
52,
35
] | [
1,
1,
1
] | -0.822038 | 1.297 | 0 | 156 | 156 | [
"Bi",
"Te",
"Br"
] |
mp-1214175 | mp-1214175 | Bi7I2 | # generated using pymatgen
data_Bi7I2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47934100
_cell_length_b 11.35474900
_cell_length_c 13.58908259
_cell_angle_alpha 86.64836999
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Bi7I2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.35474900
_cell_length_b 4.47934100
_cell_length_c 13.58908259
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.35163001
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3595057499999994,
9.919420101266569,
5.90476975073148
],
[
1.11983525,
1.415907049762148,
7.020473075355364
],
[
3.3595057499999994,
9.103049839849481,
8.885035568037557
],
[
1.1198352499999997,
2.2322773111792356,
4.040207258049287
],
[
3.3595... | [
[
4.479341,
0,
2.742805308969752e-16
],
[
-6.940886056397702e-16,
11.335327151028716,
-0.6638397639131571
],
[
0,
0,
13.58908259
]
] | [
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.184994 | 0 | 0.042084 | 11 | 11 | [
"Bi",
"I"
] |
mvc-15677 | mvc-15677 | ZnBiF6 | # generated using pymatgen
data_ZnBiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82567364
_cell_length_b 5.82567364
_cell_length_c 5.82567321
_cell_angle_alpha 57.91615578
_cell_angle_beta 57.91615578
_cell_angle_gamma 57.91616065
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZnBiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64122768
_cell_length_b 5.64122768
_cell_length_c 14.49054518
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3241014837160154,
2.3147087927285552,
5.64414678638564
],
[
0,
0,
0
],
[
5.233484949040565,
2.9731786324136324,
5.560733652360268
],
[
2.714919191553179,
3.8771001924796455,
4.515379306638544
],
[
3.033826468167095,
3.4280559455254775,
... | [
[
4.935928565825828,
0,
2.7313101813856395
],
[
1.7122744016062026,
4.62941758545711,
2.7313101813856395
],
[
0,
0,
5.82567321
]
] | [
30,
83,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.48073 | 0 | 0 | 148 | 148 | [
"Bi",
"F",
"Zn"
] |
mp-978257 | mp-978257 | MgSn3 | # generated using pymatgen
data_MgSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60306745
_cell_length_b 6.60306745
_cell_length_c 5.55411800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999453
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60306745
_cell_length_b 6.60306745
_cell_length_c 5.55411800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.165588500000001,
1.9061414899326388,
3.3015335430216117
],
[
1.3885295000000022,
3.8122829798652775,
-3.639567782486283e-7
],
[
4.165588500000002,
4.7568428030790475,
-1.6360259685513139
],
[
4.165588500000001,
1.9231633334377376,
-1.8360345561041772e-... | [
[
5.554118,
0,
3.4009164153933497e-16
],
[
2.1893380932246237e-15,
5.718424469797916,
-3.3015342709351674
],
[
0,
0,
6.60306745
]
] | [
12,
12,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.015077 | 0 | 0.055099 | 194 | 194 | [
"Mg",
"Sn"
] |
mp-8622 | mp-8622 | Rb2PtSe2 | # generated using pymatgen
data_Rb2PtSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72404072
_cell_length_b 6.72404072
_cell_length_c 6.72404072
_cell_angle_alpha 146.73219039
_cell_angle_beta 110.23436824
_cell_angle_gamma 79.51507786
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Rb2PtSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84958600
_cell_length_b 7.69095600
_cell_length_c 10.33831600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.875472231796396,
4.306948376198124,
7.20015154875866
],
[
1.1270929951636348,
1.8637565084140768,
2.951437967377394
],
[
0,
0,
0
],
[
2.8807904053358766,
4.867470525096757,
3.8055072606793052
],
[
2.1217748216241543,
1.3032343595154428,
... | [
[
3.688493725431789,
0,
1.1019648007007727
],
[
1.3140715015282414,
6.170704884612201,
2.325583995497164
],
[
0,
0,
6.724040719938117
]
] | [
37,
37,
78,
34,
34
] | [
1,
1,
1
] | -1.073494 | 1.1346 | 0 | 71 | 71 | [
"Rb",
"Pt",
"Se"
] |
mp-690515 | mp-690515 | K2CoH2(SeO5)2 | # generated using pymatgen
data_K2CoH2(SeO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48360700
_cell_length_b 6.64174158
_cell_length_c 7.67151587
_cell_angle_alpha 108.57517117
_cell_angle_beta 95.51966458
_cell_angle_gamma 104.95740177
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_K2CoH2(SeO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48360700
_cell_length_b 6.64174158
_cell_length_c 7.67151587
_cell_angle_alpha 108.57517117
_cell_angle_beta 95.51966458
_cell_angle_gamma 104.95740177
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
0.2402464698447414,
4.095216334791266,
0.5009623068955728
],
[
3.2912565527117916,
1.8984790329508414,
4.52738250650884
],
[
0,
0,
0
],
[
4.8044014666938155,
0.09790102013669957,
1.6887495789213776
],
[
-1.2728984441372821,
5.895794347605407,... | [
[
5.458180854322622,
0,
-0.5274537818188197
],
[
-1.9266778317660889,
5.993695367742107,
-2.115717274776767
],
[
0,
0,
7.67151587
]
] | [
19,
19,
27,
1,
1,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.385102 | 0.9851 | 0.046745 | 2 | 2 | [
"Co",
"H",
"K",
"O",
"Se"
] |
mp-4972 | mp-4972 | LuInCu2 | # generated using pymatgen
data_LuInCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63181387
_cell_length_b 4.63181387
_cell_length_c 4.63181387
_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_LuInCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55037399
_cell_length_b 6.55037399
_cell_length_c 6.55037399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.674178984680742,
1.8909300941743101,
4.631813869999999
],
[
0,
0,
0
],
[
1.3370894923403709,
0.9454650470871544,
2.3159069349999997
],
[
4.011268477021113,
2.8363951412614643,
6.9477208049999994
]
] | [
[
4.0112684770211136,
0,
2.3159069349999997
],
[
1.3370894923403704,
3.7818601883486194,
2.3159069349999997
],
[
0,
0,
4.63181387
]
] | [
71,
49,
29,
29
] | [
1,
1,
1
] | -0.31554 | 0 | 0 | 225 | 225 | [
"Lu",
"In",
"Cu"
] |
mp-972899 | mp-972899 | Sc2GaIr | # generated using pymatgen
data_Sc2GaIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65869383
_cell_length_b 4.65869383
_cell_length_c 4.65869383
_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_Sc2GaIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58838800
_cell_length_b 6.58838800
_cell_length_c 6.58838800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3448490684112744,
0.9509518959460234,
2.329346915000001
],
[
4.034547205233823,
2.8528556878380686,
6.988040744999999
],
[
2.689698136822549,
1.9019037918920454,
4.65869383
],
[
0,
0,
0
]
] | [
[
4.034547205233823,
0,
2.3293469149999995
],
[
1.3448490684112742,
3.8038075837840917,
2.329346915
],
[
0,
0,
4.65869383
]
] | [
21,
21,
31,
77
] | [
1,
1,
1
] | -0.805336 | 0 | 0.025149 | 225 | 225 | [
"Sc",
"Ga",
"Ir"
] |
mp-1105833 | mp-1105833 | Hf4Co7Ge6 | # generated using pymatgen
data_Hf4Co7Ge6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78372421
_cell_length_b 6.78372421
_cell_length_c 6.78372421
_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_Hf4Co7Ge6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83317000
_cell_length_b 7.83317000
_cell_length_c 7.83317000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-8.905340231747658e-17,
5.5388876232681525,
3.391862105
],
[
1.5989391305069371,
2.7694438116340767,
1.1306207014160257
],
[
4.796817391520812,
2.7694438116340763,
-3.3918621057519234
],
[
7.669147400933033e-18,
1.3283352946206103e-17,
3.391862105
],
... | [
[
6.3957565220277495,
0,
-2.2612414043358977
],
[
-3.197878261013875,
5.538887623268153,
-2.2612414028320513
],
[
0,
0,
6.78372421
]
] | [
72,
72,
72,
72,
27,
27,
27,
27,
27,
27,
27,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.592274 | 0 | 0 | 229 | 229 | [
"Co",
"Ge",
"Hf"
] |
mp-2775 | mp-2775 | SrAl4 | # generated using pymatgen
data_SrAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44916150
_cell_length_b 6.44916150
_cell_length_c 6.44916150
_cell_angle_alpha 139.50090528
_cell_angle_beta 139.50090528
_cell_angle_gamma 58.61189258
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46423400
_cell_length_b 4.46423400
_cell_length_c 11.24757600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0.6195727576376524,
3.1120116796678996,
1.6794663040836717
],
[
2.9987361627567024,
1.0373372265559666,
1.6794663037689606
],
[
1.3884536820229259,
1.5922296557852844,
3.7636599520062908
],
[
2.2298552383714285,
2.557119250438581... | [
[
4.188317865316228,
0,
-1.5451144463883948
],
[
-0.570008944921873,
4.149348906223866,
-1.5451144457589725
],
[
0,
0,
6.4491615
]
] | [
38,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.232307 | 0 | 0 | 139 | 139 | [
"Sr",
"Al"
] |
mp-763211 | mp-763211 | V3O5F | # generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69112000
_cell_length_b 5.55330635
_cell_length_c 7.50442225
_cell_angle_alpha 96.10259640
_cell_angle_beta 90.26773526
_cell_angle_gamma 90.29246910
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69112000
_cell_length_b 5.55330635
_cell_length_c 7.50442225
_cell_angle_alpha 96.10259640
_cell_angle_beta 90.26773526
_cell_angle_gamma 90.29246910
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
2.201574355563351,
0.8384665204084113,
4.838657712241971
],
[
2.349484578384054,
2.854650289238594,
-0.25815723756214
],
[
2.3822670861474733,
4.600284929331809,
2.0498575034812747
],
[
0.05926689172661322,
3.7605925806771867,
4.6488316231899836
],
[... | [
[
4.691068783295298,
0,
0.0219208757210792
],
[
0.03110603368003569,
5.5217488568068855,
-0.5903671687779184
],
[
0,
0,
7.50442225
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.56746 | 0.237 | 0.039518 | 1 | 1 | [
"F",
"O",
"V"
] |
mp-752799 | mp-752799 | Li2FeSiO4 | # generated using pymatgen
data_Li2FeSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01487500
_cell_length_b 5.42283069
_cell_length_c 6.33575071
_cell_angle_alpha 90.01093688
_cell_angle_beta 90.52133249
_cell_angle_gamma 91.13325137
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li2FeSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01487500
_cell_length_b 5.42283069
_cell_length_c 6.33575071
_cell_angle_alpha 90.01093688
_cell_angle_beta 90.52133249
_cell_angle_gamma 91.13325137
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.4442834988845243,
4.524217351004461,
3.1540552479190658
],
[
-0.026084197851836768,
3.5423836677687777,
1.6992297383359083
],
[
2.478689137481765,
1.8663357581559505,
4.586823178918726
],
[
-0.003996727563736509,
0.8856243812327278,
3.143564376026924
... | [
[
5.014667407605444,
0,
-0.04562955976898282
],
[
-0.10726485841127663,
5.421769625413098,
-0.0010351346758980201
],
[
0,
0,
6.33575071
]
] | [
3,
3,
3,
3,
26,
26,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.531974 | 3.0614 | 0.031295 | 1 | 1 | [
"Fe",
"Li",
"O",
"Si"
] |
mp-569107 | mp-569107 | CsErZnTe3 | # generated using pymatgen
data_CsErZnTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.83665725
_cell_length_b 8.83665725
_cell_length_c 11.69019000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.05537270
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_CsErZnTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41677600
_cell_length_b 17.11251399
_cell_length_c 11.69019000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.2083879989752457,
4.2006943727129595,
2.9225475
],
[
-1.8850552109458458e-15,
4.3555626243599805,
8.767642500000001
],
[
0,
0,
0
],
[
0,
0,
5.845095
],
[
-3.4726129861617914e-15,
7.879576856202431,
2.9225474999999994
],
[
2.2083... | [
[
4.416775997950495,
0,
1.2511708109293251e-15
],
[
-2.208387998975251,
8.556256997072941,
5.410892008187377e-16
],
[
0,
0,
11.69019
]
] | [
55,
55,
68,
68,
30,
30,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.295416 | 1.3866 | 0 | 63 | 63 | [
"Cs",
"Er",
"Te",
"Zn"
] |
mp-759839 | mp-759839 | Li2VF6 | # generated using pymatgen
data_Li2VF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80893364
_cell_length_b 5.80893364
_cell_length_c 4.87355900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999593
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2VF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80893364
_cell_length_b 5.80893364
_cell_length_c 4.87355900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4034095438760015,
3.3537895383043397,
-2.3823610055784506e-7
],
[
3.4701494561240005,
1.6768947691521703,
2.9044667008819496
],
[
0,
0,
0
],
[
1.0818813624100017,
4.253634747958162,
1.558577255990966
],
[
3.7916776375900003,
0.7770495594983... | [
[
4.873559,
0,
2.984194214902888e-16
],
[
1.9260320473710992e-15,
5.03068430745651,
-2.9044671773541517
],
[
0,
0,
5.80893364
]
] | [
3,
3,
23,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.075374 | 1.9326 | 0.075726 | 164 | 164 | [
"F",
"Li",
"V"
] |
mp-864797 | mp-864797 | NdCrSe3 | # generated using pymatgen
data_NdCrSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96878700
_cell_length_b 8.14227600
_cell_length_c 13.73027200
_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_NdCrSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96878700
_cell_length_b 8.14227600
_cell_length_c 13.73027200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.99219675,
0.7866578534640001,
2.3487277888639997
],
[
2.97659025,
3.2844801465360005,
9.213863788864
],
[
0.9921967499999996,
4.857795853464,
4.516408211136
],
[
2.9765902499999997,
7.355618146536001,
11.381544211136
],
[
2.9765902499999997,
... | [
[
3.968787,
0,
2.430181148023813e-16
],
[
-4.985706120587158e-16,
8.142276,
4.985706120587158e-16
],
[
0,
0,
13.730272
]
] | [
60,
60,
60,
60,
24,
24,
24,
24,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.489498 | 0 | 0 | 62 | 62 | [
"Cr",
"Nd",
"Se"
] |
mp-864932 | mp-864932 | Mg2AgPt | # generated using pymatgen
data_Mg2AgPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59032226
_cell_length_b 4.59032226
_cell_length_c 4.59032226
_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_Mg2AgPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49169600
_cell_length_b 6.49169600
_cell_length_c 6.49169600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.975335688717195,
2.8109868229848223,
6.885483389999999
],
[
1.3251118962390662,
0.9369956076616065,
2.295161130000001
],
[
2.6502237924781302,
1.873991215323214,
4.590322260000001
],
[
0,
0,
0
]
] | [
[
3.9753356887171964,
0,
2.2951611300000003
],
[
1.3251118962390633,
3.747982430646431,
2.2951611300000008
],
[
0,
0,
4.590322259999999
]
] | [
12,
12,
47,
78
] | [
1,
1,
1
] | -0.576187 | 0 | 0 | 225 | 225 | [
"Mg",
"Ag",
"Pt"
] |
mp-977113 | mp-977113 | MgPdAu2 | # generated using pymatgen
data_MgPdAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60960506
_cell_length_b 4.60960506
_cell_length_c 4.60960506
_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_MgPdAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51896599
_cell_length_b 6.51896599
_cell_length_c 6.51896599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.661356722248861,
1.8818633854585745,
4.60960506
],
[
0,
0,
0
],
[
1.3306783611244308,
0.9409316927292878,
2.304802530000001
],
[
3.992035083373292,
2.8227950781878604,
6.91440759
]
] | [
[
3.992035083373292,
0,
2.3048025299999995
],
[
1.33067836112443,
3.7637267709171462,
2.3048025299999995
],
[
0,
0,
4.60960506
]
] | [
12,
46,
79,
79
] | [
1,
1,
1
] | -0.437171 | 0 | 0.020875 | 225 | 225 | [
"Mg",
"Pd",
"Au"
] |
mp-694929 | mp-694929 | SrLaTa2(NO)3 | # generated using pymatgen
data_SrLaTa2(NO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72373700
_cell_length_b 5.73321335
_cell_length_c 8.23238524
_cell_angle_alpha 89.97673024
_cell_angle_beta 89.95440633
_cell_angle_gamma 88.89751145
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_SrLaTa2(NO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72373700
_cell_length_b 5.73321335
_cell_length_c 8.23238524
_cell_angle_alpha 89.97673024
_cell_angle_beta 89.95440633
_cell_angle_gamma 88.89751145
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.019804645513769734,
0.09460916157247051,
6.1966514360327825
],
[
2.950296755539118,
2.787063805096657,
2.124280728505698
],
[
2.923642908385158,
3.0396625280905414,
6.249944029696013
],
[
0.14258651811736298,
5.620328751803379,
2.0931304669063557
],
... | [
[
5.7237351877692735,
0,
0.004554718525877176
],
[
0.11031018199325522,
5.7321515645241155,
0.002328452394739409
],
[
0,
0,
8.23238524
]
] | [
38,
38,
57,
57,
73,
73,
73,
73,
7,
7,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.46516 | 1.0149 | 0.018972 | 1 | 1 | [
"La",
"N",
"O",
"Sr",
"Ta"
] |
mp-30846 | mp-30846 | Sn3Pt2 | # generated using pymatgen
data_Sn3Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41405186
_cell_length_b 4.41405186
_cell_length_c 13.21001900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999785
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sn3Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41405186
_cell_length_b 4.41405186
_cell_length_c 13.21001900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2070260017222476,
1.274227000991031,
5.670796956320001
],
[
6.737953159020314e-16,
2.548454001982062,
12.275806456320002
],
[
6.737953159020314e-16,
2.548454001982062,
7.5392220436800015
],
[
2.2070260017222476,
1.274227000991031,
0.9342125436800011
... | [
[
4.414052003444494,
0,
1.2503991660877888e-15
],
[
-2.207026001722246,
3.8226810029730935,
2.70282724080971e-16
],
[
0,
0,
13.210019
]
] | [
50,
50,
50,
50,
50,
50,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.503025 | 0 | 0 | 194 | 194 | [
"Sn",
"Pt"
] |
mp-1206326 | mp-1206326 | ErAlSi | # generated using pymatgen
data_ErAlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48708717
_cell_length_b 5.48708717
_cell_length_c 5.64687100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 137.22430723
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErAlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00205400
_cell_length_b 10.21841799
_cell_length_c 5.64687100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
7.404990530578135e-16,
3.1406512065283434,
4.235153250000001
],
[
2.001026998529879,
1.9685577892295232,
1.4117177500000002
],
[
0,
0,
0
],
[
0,
0,
2.8234355
],
[
2.0010269985298796,
1.0482564096596416,
4.235153250000001
],
[
5.19... | [
[
4.002053997059758,
0,
1.1336896295414817e-15
],
[
-2.001026998529878,
5.109208995757867,
3.3598718696915043e-16
],
[
0,
0,
5.646871
]
] | [
68,
68,
13,
13,
14,
14
] | [
1,
1,
1
] | -0.588865 | 0 | 0 | 63 | 63 | [
"Al",
"Er",
"Si"
] |
mp-1217023 | mp-1217023 | TiB2W | # generated using pymatgen
data_TiB2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50441837
_cell_length_b 4.50441837
_cell_length_c 3.08531500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 138.57069770
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiB2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18655200
_cell_length_b 8.42644799
_cell_length_c 3.08531500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
1.5426575000000005,
2.544912327543765,
2.225291797229939
],
[
1.5426575000000002,
1.6700216862859825,
-0.08824976566131568
],
[
2.106382967513497e-16,
1.3098397488133455,
3.463711413406044
],
[
7.016755072411348e-17,
0.43633208411200985,
1.15382696329318... | [
[
3.085315,
0,
1.889210569555658e-16
],
[
4.793094664643352e-16,
2.980552923377551,
-1.1271281658660723
],
[
0,
0,
4.50441837
]
] | [
22,
5,
5,
74
] | [
1,
1,
1
] | -0.782351 | 0 | 0.009398 | 38 | 38 | [
"B",
"Ti",
"W"
] |
mp-505598 | mp-505598 | Zr(Ni2P)2 | # generated using pymatgen
data_Zr(Ni2P)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92840400
_cell_length_b 6.92840400
_cell_length_c 3.58317700
_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_Zr(Ni2P)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92840400
_cell_length_b 6.92840400
_cell_length_c 3.58317700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7915885,
0,
1.0970315609571039e-16
],
[
3.583177,
3.464202,
3.4642020000000002
],
[
3.583177,
2.3199137237640004,
0.5899328153880005
],
[
1.7915884999999996,
4.054134815387999,
1.1442882762360003
],
[
1.7915884999999996,
2.874269184612,
... | [
[
3.583177,
0,
2.1940631219142078e-16
],
[
-4.242423890899859e-16,
6.928404,
4.242423890899859e-16
],
[
0,
0,
6.928404
]
] | [
40,
40,
28,
28,
28,
28,
28,
28,
28,
28,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.805743 | 0 | 0 | 136 | 136 | [
"Ni",
"P",
"Zr"
] |
mp-1095425 | mp-1095425 | LiEuSb | # generated using pymatgen
data_LiEuSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80148900
_cell_length_b 7.89574900
_cell_length_c 8.38609500
_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_LiEuSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80148900
_cell_length_b 7.89574900
_cell_length_c 8.38609500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.20037225,
1.289225792469,
7.737497640509999
],
[
1.2003722499999998,
5.237100292469,
4.84164485949
],
[
3.6011167499999996,
6.6065232075310005,
0.6485973594900005
],
[
3.60111675,
2.658648707531,
3.54445014051
],
[
1.20037225,
0.02854313263... | [
[
4.801489,
0,
2.940064067495613e-16
],
[
-4.834751869860458e-16,
7.895749,
4.834751869860458e-16
],
[
0,
0,
8.386095
]
] | [
3,
3,
3,
3,
63,
63,
63,
63,
51,
51,
51,
51
] | [
1,
1,
1
] | -1.005346 | 0 | 0 | 62 | 62 | [
"Eu",
"Li",
"Sb"
] |
mp-1029779 | mp-1029779 | ZnGeN2 | # generated using pymatgen
data_ZnGeN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44915000
_cell_length_b 5.52410200
_cell_length_c 5.54989909
_cell_angle_alpha 88.69745363
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZnGeN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52410200
_cell_length_b 6.44915000
_cell_length_c 5.54989909
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.30254637
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2411545104976534,
1.7981520844877126,
5.592773820650001
],
[
4.918839489547562,
3.750312911879593,
2.3681988206500013
],
[
2.1567884895475617,
3.750312911879593,
0.8563761793500014
],
[
0.4791035104976526,
1.7981520844877126,
4.08095117935
],
[
... | [
[
5.524102,
0,
3.382536916231746e-16
],
[
-0.12615899995478475,
5.548464996367305,
3.398333078079654e-16
],
[
0,
0,
6.44915
]
] | [
30,
30,
30,
30,
32,
32,
32,
32,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.304734 | 1.524 | 0.068589 | 14 | 14 | [
"Zn",
"Ge",
"N"
] |
mp-1223823 | mp-1223823 | Hf2Cr3Si | # generated using pymatgen
data_Hf2Cr3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99101407
_cell_length_b 4.99101407
_cell_length_c 8.26909800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000098
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Hf2Cr3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99101407
_cell_length_b 4.99101407
_cell_length_c 8.26909800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.4955069980348163,
1.4407816655358077,
4.658718853122
],
[
2.593845880279654e-16,
2.8815633310716158,
3.6103791468780004
],
[
2.593845880279654e-16,
2.8815633310716158,
0.5241698531220009
],
[
2.4955069980348163,
1.4407816655358077,
7.744928146878
],
... | [
[
4.991013996069633,
0,
1.4138391966718992e-15
],
[
-2.495506998034816,
4.322344996607423,
3.056114702662452e-16
],
[
0,
0,
8.269098
]
] | [
72,
72,
72,
72,
24,
24,
24,
24,
24,
24,
14,
14
] | [
1,
1,
1
] | -0.330141 | 0 | 0.029889 | 194 | 194 | [
"Cr",
"Hf",
"Si"
] |
mp-1207497 | mp-1207497 | YbZrF7 | # generated using pymatgen
data_YbZrF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07150600
_cell_length_b 6.05469829
_cell_length_c 8.16004840
_cell_angle_alpha 99.60963076
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbZrF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05469829
_cell_length_b 6.07150600
_cell_length_c 8.16004840
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.60963076
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8999290420173232,
1.803565143324001,
2.112260991152347
],
[
4.069809668525388,
4.839318143324,
5.037049504751464
],
[
1.0331170115078114,
1.7934135852920003,
6.063513151290619
],
[
4.936621699034901,
4.8291665852920005,
1.0857973446131939
],
[
... | [
[
5.969738710542711,
0,
-1.010737904096189
],
[
-3.717725194451975e-16,
6.071506,
3.717725194451975e-16
],
[
0,
0,
8.1600484
]
] | [
70,
70,
40,
40,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.778526 | 1.1181 | 0 | 4 | 4 | [
"F",
"Yb",
"Zr"
] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.