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-14437 | mp-14437 | RbYO2 | # generated using pymatgen
data_RbYO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87446876
_cell_length_b 6.87446876
_cell_length_c 6.87446858
_cell_angle_alpha 29.66695732
_cell_angle_beta 29.66695732
_cell_angle_gamma 29.66695461
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | # generated using pymatgen
data_RbYO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51987414
_cell_length_b 3.51987414
_cell_length_c 19.70168359
_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
],
[
2.4922655662522994,
1.5062279134868035,
4.3383593920992976
],
[
3.861615958973963,
2.333809778272993,
6.042280123303939
],
[
1.1229151735306362,
0.6786460487006142,
2.6344386608946597
]
] | [
[
3.402570855579216,
0,
0.9011251020992979
],
[
1.5819602769253835,
3.012455826973607,
0.9011251020992979
],
[
0,
0,
6.87446858
]
] | [
37,
39,
8,
8
] | [
1,
1,
1
] | -3.022633 | 3.7009 | 0 | 166 | 166 | [
"O",
"Rb",
"Y"
] |
mp-975109 | mp-975109 | RbNa3 | # generated using pymatgen
data_RbNa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.33619866
_cell_length_b 8.33619866
_cell_length_c 6.55704900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000523
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbNa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.33619866
_cell_length_b 8.33619866
_cell_length_c 6.55704900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6392622500000018,
4.8129062867244405,
4.393255602022677e-7
],
[
4.917786750000001,
2.4064531433622203,
4.168099549662782
],
[
4.917786750000003,
6.111967448386807,
-2.250031158614459
],
[
4.917786750000001,
2.2147911827591362,
0.000004370267068946455
... | [
[
6.557049,
0,
4.0150345348511765e-16
],
[
2.7639813540332886e-15,
7.2193594300866595,
-4.168098671011659
],
[
0,
0,
8.33619866
]
] | [
37,
37,
11,
11,
11,
11,
11,
11
] | [
1,
1,
1
] | 0.051915 | 0 | 0.051915 | 194 | 194 | [
"Na",
"Rb"
] |
mp-1220795 | mp-1220795 | Nb12Sn3Sb | # generated using pymatgen
data_Nb12Sn3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32166700
_cell_length_b 5.33528800
_cell_length_c 10.64233800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Nb12Sn3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32166700
_cell_length_b 5.33528800
_cell_length_c 10.64233800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.633460842932321e-16,
2.667644,
4.016993047452001
],
[
-1.633460842932321e-16,
2.667644,
9.349751553534
],
[
2.6608335,
1.306062496536,
2.429023242354131e-16
],
[
2.6608335,
1.313723970104,
5.321169
],
[
4.016730391596,
0,
2.66791707088... | [
[
5.321667,
0,
3.2585812288390486e-16
],
[
-3.266921685864642e-16,
5.335288,
3.266921685864642e-16
],
[
0,
0,
10.642338
]
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
50,
50,
50,
51
] | [
1,
1,
1
] | -0.204101 | 0 | 0.000151 | 47 | 47 | [
"Nb",
"Sb",
"Sn"
] |
mp-1224 | mp-1224 | HgO | # generated using pymatgen
data_HgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73885200
_cell_length_b 5.79659500
_cell_length_c 6.73969100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgO... | # generated using pymatgen
data_HgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73885200
_cell_length_b 5.79659500
_cell_length_c 6.73969100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgO... | [
[
2.7776754055439996,
4.34744625,
4.146669024351
],
[
0.9082494055439999,
1.44914875,
5.962867475649
],
[
0.9611765944559998,
1.44914875,
2.593021975649
],
[
2.830602594456,
4.34744625,
0.7768235243510004
],
[
0.2581490363399997,
4.34744625,
... | [
[
3.738852,
0,
2.28938656714284e-16
],
[
-3.549390756351776e-16,
5.796595,
3.549390756351776e-16
],
[
0,
0,
6.739691
]
] | [
80,
80,
80,
80,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.638053 | 1.2482 | 0 | 62 | 62 | [
"Hg",
"O"
] |
mp-1183658 | mp-1183658 | Cd3Bi | # generated using pymatgen
data_Cd3Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67029234
_cell_length_b 5.67029234
_cell_length_c 5.67029234
_cell_angle_alpha 130.41304372
_cell_angle_beta 130.41304372
_cell_angle_gamma 72.74730438
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cd3Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75566000
_cell_length_b 4.75566000
_cell_length_c 9.13106000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
3.007678232027578,
1.0544702096785392,
0.8408660963249592
],
[
0.3884185398707437,
3.1634106290356176,
0.8408660961993006
],
[
1.6980483859491604,
2.1089404193570784,
-1.9942800737378699
],
[
0,
0,
0
]
] | [
[
4.317308078105995,
0,
-1.9942800736122113
],
[
-0.9212113062076734,
4.217880838714157,
-1.9942800738635285
],
[
0,
0,
5.67029234
]
] | [
48,
48,
48,
83
] | [
1,
1,
1
] | 0.073085 | 0 | 0.073085 | 139 | 139 | [
"Bi",
"Cd"
] |
mp-1105571 | mp-1105571 | UReC2 | # generated using pymatgen
data_UReC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19794100
_cell_length_b 5.59783900
_cell_length_c 11.00886800
_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_UReC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19794100
_cell_length_b 5.59783900
_cell_length_c 11.00886800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.79948525,
0.464782974331,
9.451586559324
],
[
0.7994852499999998,
3.2637024743309997,
7.061715440676001
],
[
2.3984557499999997,
5.133056025668999,
1.5572814406760005
],
[
2.39845575,
2.334136525669,
3.947152559324
],
[
0.7994852499999999,
... | [
[
3.197941,
0,
1.958174104756043e-16
],
[
-3.42768780674611e-16,
5.597839,
3.42768780674611e-16
],
[
0,
0,
11.008868
]
] | [
92,
92,
92,
92,
75,
75,
75,
75,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.173462 | 0 | 0 | 62 | 62 | [
"C",
"Re",
"U"
] |
mp-13819 | mp-13819 | KAgF3 | # generated using pymatgen
data_KAgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39788600
_cell_length_b 4.39788600
_cell_length_c 4.39788600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KAgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39788600
_cell_length_b 4.39788600
_cell_length_c 4.39788600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
2.198943,
2.198943,
2.1989430000000003
],
[
0,
0,
0
],
[
0,
0,
2.198943
],
[
2.198943,
0,
1.346464253228739e-16
],
[
-1.346464253228739e-16,
2.198943,
1.346464253228739e-16
]
] | [
[
4.397886,
0,
2.692928506457478e-16
],
[
-2.692928506457478e-16,
4.397886,
2.692928506457478e-16
],
[
0,
0,
4.397886
]
] | [
19,
47,
9,
9,
9
] | [
1,
1,
1
] | -2.119452 | 0 | 0.001877 | 221 | 221 | [
"Ag",
"F",
"K"
] |
mp-1079332 | mp-1079332 | HfCuSiAs | # generated using pymatgen
data_HfCuSiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65462900
_cell_length_b 3.65462900
_cell_length_c 9.57147300
_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_HfCuSiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65462900
_cell_length_b 3.65462900
_cell_length_c 9.57147300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.1189074267302732e-16,
1.8273145,
7.465949940932999
],
[
1.8273145,
0,
2.105523059067
],
[
1.8273144999999997,
1.8273145,
4.7857365
],
[
0,
0,
4.7857365
],
[
1.8273144999999997,
1.8273145,
2.2378148534605463e-16
],
[
0,
0,
... | [
[
3.654629,
0,
2.2378148534605463e-16
],
[
-2.2378148534605463e-16,
3.654629,
2.2378148534605463e-16
],
[
0,
0,
9.571473
]
] | [
72,
72,
29,
29,
14,
14,
33,
33
] | [
1,
1,
1
] | -0.52055 | 0 | 0 | 129 | 129 | [
"As",
"Cu",
"Hf",
"Si"
] |
mp-1078313 | mp-1078313 | Bi2Pt | # generated using pymatgen
data_Bi2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65109815
_cell_length_b 6.65109815
_cell_length_c 6.32121900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000146
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Bi2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65109815
_cell_length_b 6.65109815
_cell_length_c 6.32121900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.175184113157001,
0,
2.5565629300143004e-16
],
[
4.974951062256,
1.9200066254075607,
3.3255491239252386
],
[
4.974951062256001,
3.8400132508151215,
9.785047767142955e-8
],
[
1.7022789918240009,
2.249564242619016,
1.2987865974660628
],
[
1.702278... | [
[
6.321219,
0,
3.8706303075297165e-16
],
[
2.205263180330324e-15,
5.760019876222682,
-3.3255489282242827
],
[
0,
0,
6.651098149999999
]
] | [
83,
83,
83,
83,
83,
83,
78,
78,
78
] | [
1,
1,
1
] | -0.220948 | 0 | 0.026381 | 157 | 157 | [
"Bi",
"Pt"
] |
mp-567652 | mp-567652 | Cs2LiYCl6 | # generated using pymatgen
data_Cs2LiYCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51489045
_cell_length_b 7.51489045
_cell_length_c 7.51489045
_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_Cs2LiYCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.62765999
_cell_length_b 10.62765999
_cell_length_c 10.62765999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.169362012119024,
1.5339705896178566,
3.757445225000003
],
[
6.508086036357069,
4.601911768853563,
11.272335675
],
[
4.338724024238046,
3.06794117923571,
7.514890450000001
],
[
0,
0,
0
],
[
3.2526589652148026,
4.603869115325917,
5.633770... | [
[
6.508086036357071,
0,
3.7574452250000006
],
[
2.169362012119022,
6.135882358471418,
3.757445225000002
],
[
0,
0,
7.5148904499999984
]
] | [
55,
55,
3,
39,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.488602 | 4.9616 | 0 | 225 | 225 | [
"Cs",
"Li",
"Y",
"Cl"
] |
mp-1185413 | mp-1185413 | LiPm2Co | # generated using pymatgen
data_LiPm2Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97470127
_cell_length_b 4.97470127
_cell_length_c 4.97470127
_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_LiPm2Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03529000
_cell_length_b 7.03529000
_cell_length_c 7.03529000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
4.30821767605871,
3.0463699335688603,
7.462051905
],
[
1.436072558686238,
1.0154566445229525,
2.487350635
],
[
2.872145117372474,
2.0309132890459063,
4.97470127
]
] | [
[
4.308217676058709,
0,
2.4873506350000003
],
[
1.4360725586862364,
4.061826578091815,
2.487350635
],
[
0,
0,
4.97470127
]
] | [
3,
61,
61,
27
] | [
1,
1,
1
] | 0.015699 | 0 | 0.015699 | 225 | 225 | [
"Co",
"Li",
"Pm"
] |
mp-988 | mp-988 | Si3N4 | # generated using pymatgen
data_Si3N4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66030772
_cell_length_b 7.66030772
_cell_length_c 2.92508500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999754
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Si3N4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66030772
_cell_length_b 7.66030772
_cell_length_c 2.92508500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.7312712500000017,
5.099943640660081,
1.6049491529892155
],
[
2.1938137500000017,
3.939898782685973,
4.0461015956207165
],
[
2.193813750000001,
1.1600448579741085,
5.2191552773684995
],
[
0.7312712500000021,
5.473976392799975,
-1.3890017022008576
],
... | [
[
2.925085,
0,
1.791097991241968e-16
],
[
2.5398806108729867e-15,
6.634021250774084,
-3.8301541448323584
],
[
0,
0,
7.66030772
]
] | [
14,
14,
14,
14,
14,
14,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.299595 | 4.2577 | 0 | 176 | 176 | [
"Si",
"N"
] |
mp-1217111 | mp-1217111 | Ti5Al11 | # generated using pymatgen
data_Ti5Al11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92053800
_cell_length_b 3.92053800
_cell_length_c 16.46581100
_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_Ti5Al11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92053800
_cell_length_b 3.92053800
_cell_length_c 16.46581100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9602689999999998,
1.960269,
6.193236093996999
],
[
0,
0,
14.480001261778
],
[
0,
0,
1.9408416083809998
],
[
1.9602689999999998,
1.960269,
10.161150762966
],
[
1.9602689999999998,
1.960269,
2.210123481475
],
[
1.960269,
0,
... | [
[
3.920538,
0,
2.400637156317783e-16
],
[
-2.400637156317783e-16,
3.920538,
2.400637156317783e-16
],
[
0,
0,
16.465811
]
] | [
22,
22,
22,
22,
22,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.405525 | 0 | 0.015818 | 99 | 99 | [
"Al",
"Ti"
] |
mp-1226048 | mp-1226048 | CoNiTe4 | # generated using pymatgen
data_CoNiTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83923400
_cell_length_b 5.44917400
_cell_length_c 6.66269658
_cell_angle_alpha 89.75566201
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CoNiTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44917400
_cell_length_b 3.83923400
_cell_length_c 6.66269658
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.24433799
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.919617,
0,
3.33134829
],
[
-2.5549916425997044e-16,
4.172618006070957,
2.2075361173180776
],
[
1.9196169999999997,
4.1328666432024574,
5.6226382126292425
],
[
1.919617,
1.316257807585677,
1.0632963126094461
],
[
-7.... | [
[
3.839234,
0,
2.3508528146388445e-16
],
[
-3.336626408406634e-16,
5.449124450788134,
0.023237945238687514
],
[
0,
0,
6.66269658
]
] | [
27,
28,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.506004 | 0 | 0 | 10 | 10 | [
"Co",
"Ni",
"Te"
] |
mp-1189790 | mp-1189790 | NdFe4(CuO4)3 | # generated using pymatgen
data_NdFe4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48359791
_cell_length_b 6.48359791
_cell_length_c 6.48359791
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_NdFe4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48661400
_cell_length_b 7.48661400
_cell_length_c 7.48661400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
1.5281986831790726,
2.646917762739228,
1.0805996514271148
],
[
3.056397366358145,
5.293835525478456,
-1.0805996521457715
],
[
-1.5281986831790733,
2.646917762739228,
-1.0805996514271146
],
[
3.056397366358146,
1.1879761361292648e... | [
[
6.112794732716292,
0,
-2.1611993042915425
],
[
-3.056397366358147,
5.293835525478456,
-2.1611993028542296
],
[
0,
0,
6.483597910000001
]
] | [
60,
26,
26,
26,
26,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.647268 | 0.9313 | 0.018723 | 204 | 204 | [
"Cu",
"Fe",
"Nd",
"O"
] |
mp-864963 | mp-864963 | Dy2CuIr | # generated using pymatgen
data_Dy2CuIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85918830
_cell_length_b 4.85918830
_cell_length_c 4.85918830
_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_Dy2CuIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87193000
_cell_length_b 6.87193000
_cell_length_c 6.87193000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4027268365240395,
0.9918776582585024,
2.4295941500000002
],
[
4.208180509572118,
2.9756329747755057,
7.2887824499999985
],
[
2.805453673048078,
1.9837553165170043,
4.8591883
],
[
0,
0,
0
]
] | [
[
4.208180509572118,
0,
2.42959415
],
[
1.4027268365240395,
3.9675106330340077,
2.42959415
],
[
0,
0,
4.859188299999999
]
] | [
66,
66,
29,
77
] | [
1,
1,
1
] | -0.600738 | 0 | 0.018787 | 225 | 225 | [
"Cu",
"Dy",
"Ir"
] |
mp-753315 | mp-753315 | Mg3ZnO4 | # generated using pymatgen
data_Mg3ZnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23724774
_cell_length_b 5.23724774
_cell_length_c 3.02807600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.49063137
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg3ZnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04600400
_cell_length_b 8.55341401
_cell_length_c 3.02807600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.511560973742467e-16,
2.4685664059137293,
1.7449128925435238
],
[
1.5140379999999998,
2.4685664059137293,
-0.8737109774564761
],
[
1.514038,
0,
2.61862387
],
[
0,
0,
0
],
[
-2.257737002186541e-16,
3.687164337927418,
0.020935764436024098... | [
[
3.028076,
0,
1.8541617904874602e-16
],
[
-3.0231219474849347e-16,
4.937132811827459,
-1.7474219549129524
],
[
0,
0,
5.23724774
]
] | [
12,
12,
12,
30,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.704699 | 3.1534 | 0.03305 | 65 | 65 | [
"Mg",
"Zn",
"O"
] |
mp-1216495 | mp-1216495 | V5Si6W5 | # generated using pymatgen
data_V5Si6W5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95932900
_cell_length_b 7.15123058
_cell_length_c 7.15900301
_cell_angle_alpha 96.63941618
_cell_angle_beta 110.26544920
_cell_angle_gamma 69.71155636
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V5Si6W5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.41512061
_cell_length_b 4.95932900
_cell_length_c 9.46757782
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.81852312
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.330950666859991,
5.698447954888422,
7.038827417562175
],
[
1.6343215890068519,
1.007187480749712,
2.732664402940877
],
[
4.297525414484386,
2.001496612795454,
2.6787289168666026
],
[
2.674589624921166,
4.721732525264823,
7.074222958154995
],
[
... | [
[
4.652336267420506,
0,
1.717763483453072
],
[
2.314333098863281,
6.707473283317763,
0.890933931002438
],
[
0,
0,
7.159003356132176
]
] | [
23,
23,
23,
23,
23,
14,
14,
14,
14,
14,
14,
74,
74,
74,
74,
74
] | [
1,
1,
1
] | -0.370024 | 0 | 0.005671 | 8 | 8 | [
"Si",
"V",
"W"
] |
mp-22713 | mp-22713 | Ce2Ni2Sn | # generated using pymatgen
data_Ce2Ni2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44896766
_cell_length_b 5.44896766
_cell_length_c 5.44896766
_cell_angle_alpha 132.84302496
_cell_angle_beta 115.56056967
_cell_angle_gamma 83.60068187
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ce2Ni2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35922800
_cell_length_b 5.81042400
_cell_length_c 8.12410600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2095783973812826,
1.409060197076142,
2.6775161533253162
],
[
4.137777498297984,
3.317014266697116,
6.866203170299235
],
[
2.3875305774564697,
1.3628250105970483,
5.427496007685931
],
[
2.959825318222796,
3.36324945317621,
4.116223315938621
],
[
... | [
[
3.995289053004483,
0,
1.7437127501355176
],
[
1.3520668426747835,
4.726074463773258,
2.351038914083652
],
[
0,
0,
5.4489676594053815
]
] | [
58,
58,
28,
28,
50
] | [
1,
1,
1
] | -0.503861 | 0 | 0 | 71 | 71 | [
"Ce",
"Ni",
"Sn"
] |
mp-1226008 | mp-1226008 | CoAsSe | # generated using pymatgen
data_CoAsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56141900
_cell_length_b 4.83412100
_cell_length_c 5.78817987
_cell_angle_alpha 88.73044007
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CoAsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83412100
_cell_length_b 3.56141900
_cell_length_c 5.78817987
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.26955993
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7807094999999997,
2.416467163719308,
2.8405370888887647
],
[
0,
0,
0
],
[
1.7807094999999997,
3.421156883444557,
0.6680900474189292
],
[
1.7807095,
1.411777443994059,
5.012984130358601
],
[
3.561419,
1.0430390536134746,
2.07728190329622... | [
[
3.561419,
0,
2.1807401893862838e-16
],
[
-2.9593187772935334e-16,
4.832934327438616,
-0.1071056922224698
],
[
0,
0,
5.78817987
]
] | [
27,
27,
33,
33,
34,
34
] | [
1,
1,
1
] | -0.47763 | 0 | 0.055667 | 10 | 10 | [
"As",
"Co",
"Se"
] |
mp-10069 | mp-10069 | Ce(P3Ru)4 | # generated using pymatgen
data_Ce(P3Ru)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00693014
_cell_length_b 7.00693014
_cell_length_c 7.00693014
_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_Ce(P3Ru)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.09090601
_cell_length_b 8.09090601
_cell_length_c 8.09090601
_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
],
[
2.8262269053907434,
0.8220068841058031,
0.9916954935579367
],
[
4.729141977455397,
0.8220068841058028,
2.337259644477646
],
[
-1.4260434319517459,
4.899127617845095,
-0.0016162649954207557
],
[
4.481204794432802,
2.03658085433197... | [
[
6.606197091007302,
0,
-2.3356433810355517
],
[
-3.303098545503652,
5.721134501950897,
-2.335643379482224
],
[
0,
0,
7.00693014
]
] | [
58,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.684143 | 0.1718 | 0 | 204 | 204 | [
"Ce",
"P",
"Ru"
] |
mp-1068167 | mp-1068167 | Sr2Ge2Pb | # generated using pymatgen
data_Sr2Ge2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98724452
_cell_length_b 7.98724452
_cell_length_c 4.55367400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 149.11342220
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr2Ge2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25375800
_cell_length_b 15.39772201
_cell_length_c 4.55367400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.51075417891117,
2.276837,
5.468616893265435
],
[
2.5894197307052345,
2.276837,
1.3859180240846083
],
[
0.8336719603466649,
1.269751977516952e-32,
3.0177196458786346
],
[
3.2665019492697387,
6.882588530206617e-32,
3.836815271471407
],
[
0,
0... | [
[
4.100173909616403,
0,
-1.1327096026499581
],
[
7.322866298643607e-16,
4.553674,
2.7883211442302625e-16
],
[
0,
0,
7.98724452
]
] | [
38,
38,
32,
32,
82
] | [
1,
1,
1
] | -0.529276 | 0 | 0 | 65 | 65 | [
"Ge",
"Pb",
"Sr"
] |
mp-865597 | mp-865597 | NdPbAu2 | # generated using pymatgen
data_NdPbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15960403
_cell_length_b 5.15960403
_cell_length_c 5.15960403
_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_NdPbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29678200
_cell_length_b 7.29678200
_cell_length_c 7.29678200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.978898775632378,
2.106399524717958,
5.15960403
],
[
0,
0,
0
],
[
1.4894493878161887,
1.0531997623589786,
2.579802015
],
[
4.4683481634485664,
3.1595992870769374,
7.739406045
]
] | [
[
4.4683481634485664,
0,
2.5798020150000003
],
[
1.489449387816189,
4.212799049435916,
2.5798020150000003
],
[
0,
0,
5.15960403
]
] | [
60,
82,
79,
79
] | [
1,
1,
1
] | -0.613198 | 0 | 0 | 225 | 225 | [
"Nd",
"Pb",
"Au"
] |
mp-976726 | mp-976726 | LiDyO2 | # generated using pymatgen
data_LiDyO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39089900
_cell_length_b 5.32724900
_cell_length_c 11.25435400
_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_LiDyO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39089900
_cell_length_b 5.32724900
_cell_length_c 11.25435400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.84772475,
0.5238017579249999,
0.75021523764
],
[
0.8477247499999999,
2.1398227420750002,
6.3773922376400005
],
[
2.54317425,
3.187426257925,
4.87696176236
],
[
2.5431742499999994,
4.803447242075,
10.504138762359998
],
[
0.84772475,
0.251201... | [
[
3.390899,
0,
2.0763268032909805e-16
],
[
-3.2619992180554693e-16,
5.327249,
3.2619992180554693e-16
],
[
0,
0,
11.254354
]
] | [
3,
3,
3,
3,
66,
66,
66,
66,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.291611 | 4.574 | 0 | 62 | 62 | [
"Dy",
"Li",
"O"
] |
mp-1215369 | mp-1215369 | Zr4Sc(NiSn)5 | # generated using pymatgen
data_Zr4Sc(NiSn)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.03262278
_cell_length_b 18.03262278
_cell_length_c 18.03262266
_cell_angle_alpha 13.95169973
_cell_angle_beta 13.95169973
_cell_angle_gamma 13.95170217
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Zr4Sc(NiSn)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38015961
_cell_length_b 4.38015961
_cell_length_c 53.56325191
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
4.2197488287345655,
2.460590203250925,
1.577977235368202
],
[
1.6233087648147166,
0.9465723685625802,
4.765604449087622
],
[
5.516074056311209,
3.216494235614544,
9.015960862856428
],
[
2.920711175705143,
1.7031045204699387,
12.19478444602189
],
[
... | [
[
4.3477348077950015,
0,
0.5319744900931875
],
[
2.1413212993308766,
3.7838526731288264,
0.5319744900931875
],
[
0,
0,
18.03262266
]
] | [
40,
40,
40,
40,
21,
28,
28,
28,
28,
28,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.662167 | 0 | 0.012637 | 160 | 160 | [
"Ni",
"Sc",
"Sn",
"Zr"
] |
mp-1208721 | mp-1208721 | Sr4CaSi3 | # generated using pymatgen
data_Sr4CaSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.76323461
_cell_length_b 9.76323461
_cell_length_c 9.76323461
_cell_angle_alpha 132.03720804
_cell_angle_beta 132.03720804
_cell_angle_gamma 70.17026719
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sr4CaSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.93633800
_cell_length_b 7.93633800
_cell_length_c 15.97848799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.571110310311027,
6.819669896685197,
-3.009890884339842
],
[
1.245248029343397,
0.28819551081239625,
6.321835186941156
],
[
2.872100906019758,
2.2762867888856952,
0.21576734433248165
],
[
1.1452296553558101,
5.830212384769086,
-0.9480293847228217
],
... | [
[
7.251253280058104,
0,
-3.225645154439011
],
[
-1.4348949404036802,
7.107865407497595,
-3.2256451529596752
],
[
0,
0,
9.76323461
]
] | [
38,
38,
38,
38,
38,
38,
38,
38,
20,
20,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.392054 | 0 | 0.003667 | 140 | 140 | [
"Ca",
"Si",
"Sr"
] |
mp-1205725 | mp-1205725 | Rb3PrF6 | # generated using pymatgen
data_Rb3PrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03945024
_cell_length_b 7.03945024
_cell_length_c 7.03945024
_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_Rb3PrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.95528600
_cell_length_b 9.95528600
_cell_length_c 9.95528600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0321142455054875,
1.4369217631427145,
3.5197251199999973
],
[
6.096342736516463,
4.310765289428145,
10.559175359999998
],
[
4.064228491010975,
2.87384352628543,
7.039450239999996
],
[
0,
0,
0
],
[
6.2467679614257605,
4.417131986023022,
... | [
[
6.096342736516464,
0,
3.519725119999999
],
[
2.0321142455054866,
5.7476870525708605,
3.5197251199999986
],
[
0,
0,
7.039450239999999
]
] | [
37,
37,
37,
59,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.447692 | 5.5085 | 0.07252 | 225 | 225 | [
"F",
"Pr",
"Rb"
] |
mp-1225366 | mp-1225366 | Dy2FeCo3 | # generated using pymatgen
data_Dy2FeCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00750941
_cell_length_b 5.00750941
_cell_length_c 5.00750946
_cell_angle_alpha 62.68234118
_cell_angle_beta 62.68234118
_cell_angle_gamma 62.68234950
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Dy2FeCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20914170
_cell_length_b 5.20914170
_cell_length_c 12.01128166
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.181687397176547,
1.5753811460753062,
3.5824443496822105
],
[
3.666870083928316,
2.6478211327636783,
6.02119168410116
],
[
0,
0,
0
],
[
3.62403193502323,
4.2232022788389845,
3.447094930337527
],
[
0.6997531944707986,
2.1116011394194922,
... | [
[
4.449051092163265,
0,
2.298063286891685
],
[
1.3995063889415973,
4.2232022788389845,
2.2980632868916846
],
[
0,
0,
5.00750946
]
] | [
66,
66,
26,
27,
27,
27
] | [
1,
1,
1
] | -0.1943 | 0 | 0 | 166 | 166 | [
"Co",
"Dy",
"Fe"
] |
mp-979917 | mp-979917 | DyYRh2 | # generated using pymatgen
data_DyYRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86233493
_cell_length_b 4.86233493
_cell_length_c 4.86233493
_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_DyYRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87638000
_cell_length_b 6.87638000
_cell_length_c 6.87638000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8072703807256207,
1.985039922835227,
4.862334929999999
],
[
0,
0,
0
],
[
1.4036351903628101,
0.9925199614176139,
2.4311674649999993
],
[
4.210905571088431,
2.9775598842528415,
7.293502395
]
] | [
[
4.210905571088431,
0,
2.4311674649999997
],
[
1.4036351903628095,
3.9700798456704556,
2.4311674649999997
],
[
0,
0,
4.86233493
]
] | [
66,
39,
45,
45
] | [
1,
1,
1
] | -0.859658 | 0 | 0.008469 | 225 | 225 | [
"Dy",
"Rh",
"Y"
] |
mp-1189612 | mp-1189612 | NaCuSO4F | # generated using pymatgen
data_NaCuSO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59532524
_cell_length_b 5.59532524
_cell_length_c 6.95523945
_cell_angle_alpha 102.39024724
_cell_angle_beta 102.39024724
_cell_angle_gamma 99.99232802
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_NaCuSO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19378539
_cell_length_b 8.57205401
_cell_length_c 6.95523945
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.49858591
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.0933027749995927,
3.458385080768047,
4.01584581480944
],
[
3.113917109900241,
1.8599082120823471,
0.5382260898094402
],
[
0,
0,
3.477619725
],
[
0,
0,
0
],
[
3.424328358445858,
1.6143466558715658,
4.01584581480944
],
[
0.7828915... | [
[
5.465003490038515,
0,
-1.2005837726905597
],
[
-1.2577836051386813,
5.318293292850394,
-1.2005837726905597
],
[
0,
0,
6.95523945
]
] | [
11,
11,
29,
29,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -1.957727 | 0.4512 | 0 | 15 | 15 | [
"Cu",
"F",
"Na",
"O",
"S"
] |
mp-568333 | mp-568333 | K2SnBr6 | # generated using pymatgen
data_K2SnBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64675173
_cell_length_b 7.64675173
_cell_length_c 7.64675173
_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_K2SnBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.81414000
_cell_length_b 10.81414000
_cell_length_c 10.81414000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.207427084870868,
1.560886660687043,
3.823375865
],
[
6.622281254612605,
4.682659982061131,
11.470127595
],
[
0,
0,
0
],
[
2.1627929092147804,
1.5293255324079509,
7.64675173
],
[
6.666915430268693,
4.714221110340222,
7.646751729999999
... | [
[
6.622281254612606,
0,
3.8233758649999996
],
[
2.2074270848708673,
6.243546642748175,
3.823375864999999
],
[
0,
0,
7.64675173
]
] | [
19,
19,
50,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.534724 | 1.3658 | 0.014217 | 225 | 225 | [
"K",
"Sn",
"Br"
] |
mp-11596 | mp-11596 | PrBPt3 | # generated using pymatgen
data_PrBPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06421100
_cell_length_b 4.06421100
_cell_length_c 5.11063200
_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_PrBPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06421100
_cell_length_b 4.06421100
_cell_length_c 5.11063200
_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,
5.036282525664
],
[
2.0321055,
2.0321055,
3.5040537244800003
],
[
-1.244305748052366e-16,
2.0321055,
2.562644646288
],
[
2.0321055,
2.0321055,
0.5041076298480003
],
[
2.0321055,
0,
2.562644646288
]
] | [
[
4.064211,
0,
2.488611496104732e-16
],
[
-2.488611496104732e-16,
4.064211,
2.488611496104732e-16
],
[
0,
0,
5.110632
]
] | [
59,
5,
78,
78,
78
] | [
1,
1,
1
] | -0.849674 | 0 | 0 | 99 | 99 | [
"Pr",
"B",
"Pt"
] |
mp-4019 | mp-4019 | CaTiO3 | # generated using pymatgen
data_CaTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40776000
_cell_length_b 5.50742900
_cell_length_c 7.69401200
_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_CaTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40776000
_cell_length_b 5.50742900
_cell_length_c 7.69401200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.75305816944,
2.989845518375,
5.7705090000000006
],
[
2.65470183056,
2.517583481625,
1.9235030000000002
],
[
5.3585818305599995,
0.23613101837500003,
5.7705090000000006
],
[
0.04917816943999967,
5.2712979816250005,
1.9235030000000002
],
[
-1.686... | [
[
5.40776,
0,
3.311297987278545e-16
],
[
-3.3723276481906544e-16,
5.507429,
3.3723276481906544e-16
],
[
0,
0,
7.694012
]
] | [
20,
20,
20,
20,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.556087 | 2.3053 | 0 | 62 | 62 | [
"Ca",
"Ti",
"O"
] |
mp-2313 | mp-2313 | MgIn | # generated using pymatgen
data_MgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26710800
_cell_length_b 3.26710800
_cell_length_c 4.42263900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | # generated using pymatgen
data_MgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26710800
_cell_length_b 3.26710800
_cell_length_c 4.42263900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | [
[
1.633554,
1.633554,
2.2113195
],
[
0,
0,
0
]
] | [
[
3.267108,
0,
2.0005266773343553e-16
],
[
-2.0005266773343553e-16,
3.267108,
2.0005266773343553e-16
],
[
0,
0,
4.422639
]
] | [
12,
49
] | [
1,
1,
1
] | -0.09481 | 0 | 0 | 123 | 123 | [
"Mg",
"In"
] |
mp-31025 | mp-31025 | Sc5NCl8 | # generated using pymatgen
data_Sc5NCl8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.23198282
_cell_length_b 9.23198282
_cell_length_c 12.13407126
_cell_angle_alpha 51.07216530
_cell_angle_beta 51.07216530
_cell_angle_gamma 21.96805553
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sc5NCl8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.12571201
_cell_length_b 3.51803800
_cell_length_c 12.13407126
_cell_angle_alpha 90.00000000
_cell_angle_beta 129.79680594
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.071221988513519,
3.206919266238877,
3.843359287710352
],
[
3.886757758142806,
5.769585788214575,
7.928359125583809
],
[
2.3179161100827628,
3.289916031972354,
6.747766003883919
],
[
2.6400636365735624,
5.686589022481096,
5.02395240941024
],
[
0... | [
[
3.4581689925490764,
0,
0.64626511283374
],
[
1.4998107541072483,
8.976505054453447,
1.5499779024267195
],
[
0,
0,
9.575475398033701
]
] | [
21,
21,
21,
21,
21,
7,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.312479 | 0 | 0.011549 | 12 | 12 | [
"Cl",
"N",
"Sc"
] |
mp-559847 | mp-559847 | Ag5P(S2Cl)2 | # generated using pymatgen
data_Ag5P(S2Cl)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45252596
_cell_length_b 6.45252596
_cell_length_c 7.48753600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 121.21661694
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ag5P(S2Cl)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33350800
_cell_length_b 11.24397801
_cell_length_c 7.48753600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.348851111761223,
3.4746927916108086,
1.637711311600001
],
[
2.5630440189384487,
3.0217463295385144e-16,
3.743768000000001
],
[
2.348851111761223,
3.4746927916108086,
5.849817200864002
],
[
-0.8179028900901751,
2.147296211956532,
5.849817200864001
],
... | [
[
6.333508003702798,
0,
1.7941367976771503e-15
],
[
-3.1667540018513987,
5.6219890035673385,
3.951032631664601e-16
],
[
0,
0,
7.487536
]
] | [
47,
47,
47,
47,
47,
15,
16,
16,
16,
16,
17,
17
] | [
1,
1,
1
] | -0.548182 | 1.2689 | 0 | 38 | 38 | [
"Ag",
"P",
"S",
"Cl"
] |
mp-1072537 | mp-1072537 | CeSiNi4 | # generated using pymatgen
data_CeSiNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79519845
_cell_length_b 4.79519845
_cell_length_c 4.01247100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 116.52622328
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeSiNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04473400
_cell_length_b 8.15637000
_cell_length_c 4.01247100
_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
],
[
2.0062354999999994,
2.145204076650585,
1.3268137594457132
],
[
-1.7352976754761665e-16,
2.833956168724482,
0.21323336038821025
],
[
-8.918196305118258e-17,
1.4564519845766883,
2.440394158503216
],
[
2.0062355,
0,
2.397599225
... | [
[
4.012471,
0,
2.4569298834107897e-16
],
[
-2.6271173059879923e-16,
4.29040815330117,
-2.141570931108574
],
[
0,
0,
4.79519845
]
] | [
58,
14,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.587611 | 0 | 0 | 65 | 65 | [
"Ce",
"Ni",
"Si"
] |
mp-1207770 | mp-1207770 | Y5BiPt2 | # generated using pymatgen
data_Y5BiPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.89678495
_cell_length_b 8.89678495
_cell_length_c 8.89678495
_cell_angle_alpha 127.89362720
_cell_angle_beta 127.89362720
_cell_angle_gamma 76.79741123
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Y5BiPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81503000
_cell_length_b 7.81503000
_cell_length_c 13.94495400
_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
],
[
2.6714393597261887,
3.4087199560180284,
-3.4324025043867072
],
[
3.921870357417391,
6.683443130564988,
-3.6554557888833856
],
[
1.421008362034986,
0.13399678147106844,
5.687435730109971
],
[
2.8809553150040674,
1.9968690548748331... | [
[
7.020919236680464,
0,
-3.4324025046555806
],
[
-1.6780405172280866,
6.817439912036057,
-3.4324025041178343
],
[
0,
0,
8.89678495
]
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
83,
83,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.923174 | 0 | 0 | 140 | 140 | [
"Bi",
"Pt",
"Y"
] |
mp-1212884 | mp-1212884 | DyRhO3 | # generated using pymatgen
data_DyRhO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28419700
_cell_length_b 5.82443700
_cell_length_c 7.67218600
_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_DyRhO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28419700
_cell_length_b 5.82443700
_cell_length_c 7.67218600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.16832281123799986,
2.414904771192,
1.9180465000000002
],
[
5.115874188762,
3.4095322288079997,
5.754139500000001
],
[
2.810421311238,
0.49731372880799996,
5.7541395
],
[
2.4737756887619997,
5.327123271192,
1.9180465000000004
],
[
0,
0,
... | [
[
5.284197,
0,
3.235637471057023e-16
],
[
-3.566439064442706e-16,
5.824437,
3.566439064442706e-16
],
[
0,
0,
7.672186
]
] | [
66,
66,
66,
66,
45,
45,
45,
45,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.583921 | 0.912 | 0 | 62 | 62 | [
"Dy",
"O",
"Rh"
] |
mp-862911 | mp-862911 | Ti2CoTc | # generated using pymatgen
data_Ti2CoTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29123024
_cell_length_b 4.29123024
_cell_length_c 4.29123024
_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_Ti2CoTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06871600
_cell_length_b 6.06871600
_cell_length_c 6.06871600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2387714671093313,
0.8759437047334171,
2.145615120000001
],
[
3.716314401327993,
2.627831114200249,
6.436845359999999
],
[
0,
0,
0
],
[
2.477542934218662,
1.7518874094668326,
4.291230239999999
]
] | [
[
3.7163144013279936,
0,
2.1456151199999995
],
[
1.2387714671093304,
3.5037748189336653,
2.145615119999999
],
[
0,
0,
4.29123024
]
] | [
22,
22,
27,
43
] | [
1,
1,
1
] | -0.511776 | 0 | 0 | 225 | 225 | [
"Ti",
"Co",
"Tc"
] |
mp-6653 | mp-6653 | Ba2ErNbO6 | # generated using pymatgen
data_Ba2ErNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02527244
_cell_length_b 6.02527244
_cell_length_c 6.02527244
_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_Ba2ErNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.52102200
_cell_length_b 8.52102200
_cell_length_c 8.52102200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.21803899776225,
3.689710759813542,
9.037908660000001
],
[
1.7393463325874163,
1.2299035866045136,
3.01263622
],
[
0,
0,
0
],
[
3.478692665174833,
2.4598071732090276,
6.02527244
],
[
5.1348356265965975,
3.630877091844728,
6.0252724400000... | [
[
5.21803899776225,
0,
3.012636220000001
],
[
1.7393463325874166,
4.919614346418056,
3.0126362200000005
],
[
0,
0,
6.025272439999999
]
] | [
56,
56,
68,
41,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.479932 | 2.8542 | 0 | 225 | 225 | [
"Ba",
"Er",
"Nb",
"O"
] |
mp-1228679 | mp-1228679 | Ba(B2Pt3)2 | # generated using pymatgen
data_Ba(B2Pt3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25533833
_cell_length_b 6.25533833
_cell_length_c 5.30280900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000351
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba(B2Pt3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25533833
_cell_length_b 6.25533833
_cell_length_c 5.30280900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.6514045,
0,
1.6235170170849442e-16
],
[
3.0447403575750007,
1.8057605704807325,
3.127669275622803
],
[
2.2580686424250014,
3.6115211409614645,
2.2124560705243864e-7
],
[
0.38447486373600204,
3.6115211409614645,
2.2124560660834943e-7
],
[
4.9183... | [
[
5.302809,
0,
3.2470340341698884e-16
],
[
2.0740435193697008e-15,
5.417281711442197,
-3.12766883313159
],
[
0,
0,
6.25533833
]
] | [
56,
5,
5,
5,
5,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.425014 | 0 | 0 | 164 | 164 | [
"B",
"Ba",
"Pt"
] |
mp-643788 | mp-643788 | Na2Sn(HO)6 | # generated using pymatgen
data_Na2Sn(HO)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93476565
_cell_length_b 5.93476565
_cell_length_c 5.93476566
_cell_angle_alpha 67.84337859
_cell_angle_beta 67.84337859
_cell_angle_gamma 67.84337897
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Na2Sn(HO)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62390199
_cell_length_b 6.62390199
_cell_length_c 13.61487267
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.6799815466541297,
2.0234031629442786,
3.9849739038136187
],
[
4.32180169089379,
3.2629878447819767,
6.42626326183879
],
[
0,
0,
0
],
[
2.2791744118759536,
4.818212360908995,
5.654784158247395
],
[
5.8328642225116445,
2.890788913100995,
... | [
[
5.496521084758107,
0,
2.2382357528262045
],
[
1.5052621527898125,
5.286391007726255,
2.2382357528262045
],
[
0,
0,
5.93476566
]
] | [
11,
11,
50,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.530715 | 3.312 | 0.067386 | 148 | 148 | [
"H",
"Na",
"O",
"Sn"
] |
mp-1184250 | mp-1184250 | EuTlHg2 | # generated using pymatgen
data_EuTlHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36767303
_cell_length_b 5.36767303
_cell_length_c 5.36767303
_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_EuTlHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59103600
_cell_length_b 7.59103600
_cell_length_c 7.59103600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0990274687923938,
2.191343338266483,
5.367673029999999
],
[
0,
0,
0
],
[
4.648541203188591,
3.2870150073997255,
8.051509545
],
[
1.5495137343961973,
1.0956716691332422,
2.683836514999999
]
] | [
[
4.648541203188591,
0,
2.6838365150000003
],
[
1.549513734396197,
4.382686676532967,
2.6838365150000003
],
[
0,
0,
5.36767303
]
] | [
63,
81,
80,
80
] | [
1,
1,
1
] | -0.368305 | 0 | 0 | 225 | 225 | [
"Eu",
"Hg",
"Tl"
] |
mp-408 | mp-408 | Mg2Ge | # generated using pymatgen
data_Mg2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54346371
_cell_length_b 4.54346371
_cell_length_c 4.54346371
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_Mg2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42542800
_cell_length_b 6.42542800
_cell_length_c 6.42542800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
1.3115849980108976,
0.9274306461960498,
2.271731855
],
[
3.9347549940326934,
2.7822919385881506,
6.815195565
],
[
0,
0,
0
]
] | [
[
3.9347549940326934,
0,
2.2717318550000005
],
[
1.3115849980108978,
3.709722584784201,
2.271731855
],
[
0,
0,
4.543463709999999
]
] | [
12,
12,
32
] | [
1,
1,
1
] | -0.268846 | 0.2505 | 0 | 225 | 225 | [
"Mg",
"Ge"
] |
mp-7581 | mp-7581 | MoSe2 | # generated using pymatgen
data_MoSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60921763
_cell_length_b 7.60921763
_cell_length_c 7.60921765
_cell_angle_alpha 25.26164024
_cell_angle_beta 25.26164024
_cell_angle_gamma 25.26164524
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MoSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32778768
_cell_length_b 3.32778768
_cell_length_c 22.08798830
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1934200096199277,
1.9054634585571095,
8.577122523737417
],
[
1.9597040078471357,
1.1693245377344086,
6.473321438946029
],
[
1.2342667763974124,
0.7364675593725796,
2.10134327137426
]
] | [
[
3.2472524995531167,
0,
0.7276811831309304
],
[
1.5420920623686192,
2.8577265206862714,
0.7276811831309304
],
[
0,
0,
7.60921765
]
] | [
42,
34,
34
] | [
1,
1,
1
] | -0.987573 | 1.4809 | 0.00015 | 160 | 160 | [
"Mo",
"Se"
] |
mp-756527 | mp-756527 | LiFeO2 | # generated using pymatgen
data_LiFeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95654822
_cell_length_b 5.95654822
_cell_length_c 5.95654822
_cell_angle_alpha 120.73309377
_cell_angle_beta 120.68156217
_cell_angle_gamma 88.77918268
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiFeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89042400
_cell_length_b 5.89508000
_cell_length_c 8.51309601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5599970769912006,
2.861835260974335e-17,
-1.4562584595900592
],
[
1.7973846901342678e-16,
2.861835260974335e-17,
2.97827411
],
[
2.5599970769912006,
0,
1.5220156504099407
],
[
4.290289081115629,
2.4232581019965065,
1.5854697745283781
],
[
0,
... | [
[
5.119994153982401,
0,
-2.912516919180119
],
[
-1.6594101457335444,
4.846516203993013,
-2.917123052583006
],
[
0,
0,
5.95654822
]
] | [
3,
3,
3,
3,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.867388 | 0.3056 | 0.077551 | 74 | 74 | [
"Fe",
"Li",
"O"
] |
mp-1219314 | mp-1219314 | Sm2Fe5Co12C | # generated using pymatgen
data_Sm2Fe5Co12C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41385272
_cell_length_b 6.35959156
_cell_length_c 6.41385272
_cell_angle_alpha 83.83536191
_cell_angle_beta 83.64431890
_cell_angle_gamma 83.83536191
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sm2Fe5Co12C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.55943903
_cell_length_b 8.55378000
_cell_length_c 6.35959156
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.28515219
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.4746569668135434,
2.173295347368837,
2.68472590506073
],
[
4.464233282177468,
4.171295980928155,
5.122071244369624
],
[
0.6740146110824707,
0.6079387410774186,
0.7490334531923957
],
[
6.264875637908541,
5.736652587219575,
7.0577636962379575
],
[
... | [
[
6.322816775728385,
0,
0.6829295941683516
],
[
0.6160734732626264,
6.344591328296993,
0.7100148352620009
],
[
0,
0,
6.41385272
]
] | [
62,
62,
26,
26,
26,
26,
26,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
6
] | [
1,
1,
1
] | -0.055857 | 0 | 0.043352 | 12 | 12 | [
"C",
"Co",
"Fe",
"Sm"
] |
mp-1061766 | mp-1061766 | CeNiAs | # generated using pymatgen
data_CeNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10371660
_cell_length_b 4.10371660
_cell_length_c 3.96769900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000969
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10371660
_cell_length_b 4.10371660
_cell_length_c 3.96769900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9676990000000005,
1.1846408261722148,
2.0518585003493155
],
[
1.983849500000001,
2.3692816523444296,
4.006986295341849e-7
],
[
1.9838495,
0,
1.2147574700825385e-16
]
] | [
[
3.967699,
0,
2.429514940165077e-16
],
[
1.3606436359661707e-15,
3.553922478516644,
-2.051857698952056
],
[
0,
0,
4.1037166
]
] | [
58,
28,
33
] | [
1,
1,
1
] | -1.021195 | 0 | 0 | 187 | 187 | [
"As",
"Ce",
"Ni"
] |
mp-1178214 | mp-1178214 | FeSnO3 | # generated using pymatgen
data_FeSnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43931500
_cell_length_b 5.46144100
_cell_length_c 7.86870000
_cell_angle_alpha 89.99699991
_cell_angle_beta 90.00083682
_cell_angle_gamma 90.00018924
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_FeSnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43931500
_cell_length_b 5.46144100
_cell_length_c 7.86870000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6818680755487145,
2.5365007316669823,
1.9664128633782199
],
[
5.401316585571155,
0.19403953702194093,
5.901845124562133
],
[
0.03790766124800646,
5.2672485351136205,
1.9676068288402173
],
[
2.7577314837889975,
2.924721803176669,
5.900938145074214
],
... | [
[
5.439314999419859,
0,
-0.00007944263289398578
],
[
0.000018034204248633618,
5.46144099248335,
-0.0002859689607390304
],
[
0,
0,
7.8687
]
] | [
26,
26,
26,
26,
50,
50,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.82363 | 0.973 | 0.035185 | 62 | 62 | [
"Fe",
"O",
"Sn"
] |
mp-1523297 | mp-1523297 | KLaMgWO6 | # generated using pymatgen
data_KLaMgWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65181196
_cell_length_b 5.65181196
_cell_length_c 5.65181196
_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_KLaMgWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99286913
_cell_length_b 7.99286913
_cell_length_c 7.99286913
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.894612734772719,
3.4610138560398234,
8.477717939999998
],
[
1.6315375782575727,
1.1536712853466071,
2.82590598
],
[
0,
0,
0
],
[
3.2630751565151455,
2.307342570693216,
5.65181196
],
[
2.4705767594497856,
3.428104551981986,
4.27916447136... | [
[
4.8946127347727195,
0,
2.8259059799999995
],
[
1.6315375782575723,
4.61468514138643,
2.8259059799999995
],
[
0,
0,
5.65181196
]
] | [
19,
57,
12,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.825895 | 2.7815 | 0.062994 | 216 | 216 | [
"K",
"La",
"Mg",
"O",
"W"
] |
mp-755420 | mp-755420 | SrSm2O4 | # generated using pymatgen
data_SrSm2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02552848
_cell_length_b 6.02552848
_cell_length_c 11.39719600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.52452316
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SrSm2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47060000
_cell_length_b 11.54049000
_cell_length_c 11.39719600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.195191647782887e-16,
1.291242345359189,
8.547896999999999
],
[
1.735300000268185,
4.479002655709686,
2.849299000000002
],
[
-4.574832388606954e-16,
4.238937382685217,
6.538480167632
],
[
-4.574832388606954e-16,
4.238937382685217,
10.557313832368001
]... | [
[
3.4706000005363724,
0,
9.831409650607958e-16
],
[
-1.7353000002681878,
5.770245001068875,
3.6895720831016083e-16
],
[
0,
0,
11.397196
]
] | [
38,
38,
62,
62,
62,
62,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.587157 | 3.0504 | 0.050549 | 63 | 63 | [
"O",
"Sm",
"Sr"
] |
mp-865871 | mp-865871 | Li2ZnAu | # generated using pymatgen
data_Li2ZnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38096633
_cell_length_b 4.38096633
_cell_length_c 4.38096633
_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_Li2ZnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19562200
_cell_length_b 6.19562200
_cell_length_c 6.19562200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7940281349042793,
2.6827830222033655,
6.571449494999999
],
[
1.264676044968093,
0.8942610074011212,
2.190483164999999
],
[
0,
0,
0
],
[
2.5293520899361863,
1.7885220148022443,
4.38096633
]
] | [
[
3.79402813490428,
0,
2.1904831649999994
],
[
1.2646760449680923,
3.5770440296044868,
2.190483165
],
[
0,
0,
4.380966329999999
]
] | [
3,
3,
30,
79
] | [
1,
1,
1
] | -0.394887 | 0 | 0 | 225 | 225 | [
"Li",
"Zn",
"Au"
] |
mp-776618 | mp-776618 | Li4VCr3O8 | # generated using pymatgen
data_Li4VCr3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14628697
_cell_length_b 5.96595440
_cell_length_c 5.92948039
_cell_angle_alpha 119.79130420
_cell_angle_beta 90.00134011
_cell_angle_gamma 73.07072744
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li4VCr3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.35499818
_cell_length_b 5.92948039
_cell_length_c 5.14628697
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.60426013
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.995070414091584,
5.059416088452481,
4.448689835939896
],
[
-0.41648027493231377,
2.5412813883487084,
7.4346360768548205
],
[
1.7892337567423302,
3.8003335369853724,
2.958872211525101
],
[
2.2374768181972344,
1.2667440647390744,
7.45166188775486
],
... | [
[
4.923272308671854,
0,
1.4985524189219053
],
[
-0.8965675692708117,
5.067138407385336,
2.946016403472115
],
[
0,
0,
5.965954400000001
]
] | [
3,
3,
3,
3,
23,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.425752 | 1.8945 | 0.004159 | 12 | 12 | [
"Cr",
"Li",
"O",
"V"
] |
mp-1207805 | mp-1207805 | VSi3Mo4 | # generated using pymatgen
data_VSi3Mo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25022563
_cell_length_b 7.25022563
_cell_length_c 7.25022563
_cell_angle_alpha 96.39810886
_cell_angle_beta 96.39810886
_cell_angle_gamma 140.99834087
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_VSi3Mo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.66519999
_cell_length_b 9.66519999
_cell_length_c 4.84054800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2814389921437286,
3.4171642281910906,
4.433049908768205
],
[
4.562877985185408,
3.4171642281910906,
5.240987002854405
],
[
1.1407194965208398,
6.426132551575177e-17,
7.6541941770431015
],
[
3.4221584895625194,
2.974376686851978e-16,
8.462131271129302
... | [
[
4.562877986083359,
0,
1.6158741881724008
],
[
2.2814389912457775,
6.834328456382181,
0.8079370934502088
],
[
0,
0,
7.250225630000001
]
] | [
23,
23,
14,
14,
14,
14,
14,
14,
42,
42,
42,
42,
42,
42,
42,
42
] | [
1,
1,
1
] | -0.4478 | 0 | 0 | 140 | 140 | [
"Mo",
"Si",
"V"
] |
mp-1079758 | mp-1079758 | TbHO2 | # generated using pymatgen
data_TbHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69371500
_cell_length_b 4.36646900
_cell_length_c 6.05222505
_cell_angle_alpha 70.74944829
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TbHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36646900
_cell_length_b 3.69371500
_cell_length_c 6.05222505
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.25055171
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9234287499999996,
0.6830068507529232,
4.673092615982164
],
[
2.77028625,
3.4393147278626626,
-0.0604912426564904
],
[
0.9234287499999999,
2.154065550725053,
1.7743657544851277
],
[
2.77028625,
1.9682560278905334,
2.838235618840547
],
[
0.923428... | [
[
3.693715,
0,
2.261748125856283e-16
],
[
-2.524193963153821e-16,
4.122321578615586,
-1.439623676674326
],
[
0,
0,
6.05222505
]
] | [
65,
65,
1,
1,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.995361 | 4.3147 | 0 | 11 | 11 | [
"H",
"O",
"Tb"
] |
mp-772421 | mp-772421 | KLi2FeO3 | # generated using pymatgen
data_KLi2FeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49133000
_cell_length_b 5.49820848
_cell_length_c 6.15100213
_cell_angle_alpha 90.18742506
_cell_angle_beta 90.01086114
_cell_angle_gamma 106.57190139
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_KLi2FeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.80953456
_cell_length_b 6.56978722
_cell_length_c 6.15100213
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.11020545
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3099767595435385,
1.6499254756842605,
1.5543767825150698
],
[
2.713918700467078,
3.5118495459027046,
4.6042069143671
],
[
3.9454818215381704,
1.1652834824721314,
3.0860263396580256
],
[
3.8992225005481367,
1.1137079960144503,
0.017712818791894992
],
... | [
[
5.4913299013372745,
0,
-0.0010409510799205665
],
[
-1.568193437526281,
5.269795285345987,
-0.017985621719002004
],
[
0,
0,
6.15100213
]
] | [
19,
19,
3,
3,
3,
3,
26,
26,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.833606 | 2.033 | 0.074421 | 9 | 9 | [
"Fe",
"K",
"Li",
"O"
] |
mp-1214348 | mp-1214348 | BaLaAgTe3 | # generated using pymatgen
data_BaLaAgTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96477140
_cell_length_b 7.96477140
_cell_length_c 11.88845300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.19403818
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_BaLaAgTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63154600
_cell_length_b 15.24136200
_cell_length_c 11.88845300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.3157729994624936,
3.810416705676794,
8.91633975
],
[
-8.38736709915763e-16,
3.810264292056838,
2.9721132500000005
],
[
0,
0,
0
],
[
0,
0,
5.9442265
],
[
-4.495784177293269e-16,
7.117700810521217,
8.91633975
],
[
2.31577299946249... | [
[
4.631545998924986,
0,
1.312010200657769e-15
],
[
-2.3157729994624936,
7.620680997733632,
4.877015900475192e-16
],
[
0,
0,
11.888453
]
] | [
56,
56,
57,
57,
47,
47,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.547087 | 1.2931 | 0 | 63 | 63 | [
"Ag",
"Ba",
"La",
"Te"
] |
mp-1225472 | mp-1225472 | GaHg3AsSCl4 | # generated using pymatgen
data_GaHg3AsSCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51933506
_cell_length_b 7.53321035
_cell_length_c 12.64348945
_cell_angle_alpha 90.04975713
_cell_angle_beta 90.10626604
_cell_angle_gamma 120.01181800
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_GaHg3AsSCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52627270
_cell_length_b 7.52627270
_cell_length_c 12.64348945
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0.001486698857586478,
0.0016699290758508392,
3.285404512411484
],
[
11.268066990793082,
6.519187847826744,
9.632854205451542
],
[
3.7600142569766137,
0.023783443009969377,
5.948553617549019
],
[
1.8950127400940844,
3.252395616353991,
5.944051427113611
... | [
[
7.519322127185566,
0,
-0.013946044698989446
],
[
3.751352768294876,
6.523160452542342,
-0.020488077685952188
],
[
0,
0,
12.64348945
]
] | [
31,
31,
80,
80,
80,
80,
80,
80,
33,
33,
16,
16,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -0.965404 | 2.9482 | 0 | 156 | 156 | [
"As",
"Cl",
"Ga",
"Hg",
"S"
] |
mp-21845 | mp-21845 | FePd3 | # generated using pymatgen
data_FePd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89508800
_cell_length_b 3.89508800
_cell_length_c 3.89508800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | # generated using pymatgen
data_FePd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89508800
_cell_length_b 3.89508800
_cell_length_c 3.89508800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | [
[
0,
0,
0
],
[
-1.1925267628993165e-16,
1.947544,
1.9475440000000002
],
[
1.9475439999999997,
1.947544,
2.385053525798633e-16
],
[
1.947544,
0,
1.9475440000000002
]
] | [
[
3.895088,
0,
2.385053525798633e-16
],
[
-2.385053525798633e-16,
3.895088,
2.385053525798633e-16
],
[
0,
0,
3.895088
]
] | [
26,
46,
46,
46
] | [
1,
1,
1
] | -0.108255 | 0 | 0 | 221 | 221 | [
"Fe",
"Pd"
] |
mp-1077521 | mp-1077521 | GdCo2B2C | # generated using pymatgen
data_GdCo2B2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71160867
_cell_length_b 5.71160867
_cell_length_c 5.71160867
_cell_angle_alpha 143.62073507
_cell_angle_beta 143.62073507
_cell_angle_gamma 52.39480484
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_GdCo2B2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56590600
_cell_length_b 3.56590600
_cell_length_c 10.24980601
_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
],
[
0.5726081746967733,
2.5259322769465147,
1.74266035477969
],
[
2.4493444031367844,
0.841977425648838,
1.7426603552423239
],
[
1.954979693367552,
2.178788352261201,
0.23812406610012146
],
[
1.0669728844660056,
1.1891213503341513,
... | [
[
3.3877125173567904,
0,
-1.1131439795263594
],
[
-0.3657599395232325,
3.367909702595354,
-1.1131439804516277
],
[
0,
0,
5.71160867
]
] | [
64,
27,
27,
5,
5,
6
] | [
1,
1,
1
] | -0.427087 | 0 | 0.025559 | 139 | 139 | [
"B",
"C",
"Co",
"Gd"
] |
mp-1220778 | mp-1220778 | Nd4MnSn8 | # generated using pymatgen
data_Nd4MnSn8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49378400
_cell_length_b 4.57014800
_cell_length_c 17.31759600
_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_Nd4MnSn8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49378400
_cell_length_b 4.57014800
_cell_length_c 17.31759600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.123446,
0,
1.6502629932240003
],
[
1.1234459999999997,
2.285074,
10.477474614324
],
[
3.370338,
2.285074,
6.894810353844002
],
[
3.370338,
0,
15.578892044004002
],
[
1.123446,
0,
5.43140422146
],
[
1.123446,
0,
8.0115528... | [
[
4.493784,
0,
2.7516490958297945e-16
],
[
-2.798408559914839e-16,
4.570148,
2.798408559914839e-16
],
[
0,
0,
17.317596
]
] | [
60,
60,
60,
60,
25,
50,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.549236 | 0 | 0.039764 | 25 | 25 | [
"Mn",
"Nd",
"Sn"
] |
mp-1018797 | mp-1018797 | MgAgSb | # generated using pymatgen
data_MgAgSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45721100
_cell_length_b 4.45721100
_cell_length_c 6.87363400
_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_MgAgSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45721100
_cell_length_b 4.45721100
_cell_length_c 6.87363400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.3646272960685934e-16,
2.2286055,
4.8136883738080005
],
[
2.2286055,
0,
2.0599456261920004
],
[
0,
0,
0
],
[
2.2286055,
2.2286055,
2.729254592137187e-16
],
[
-1.3646272960685934e-16,
2.2286055,
1.9257447959760003
],
[
2.2286055,... | [
[
4.457211,
0,
2.729254592137187e-16
],
[
-2.729254592137187e-16,
4.457211,
2.729254592137187e-16
],
[
0,
0,
6.873634
]
] | [
12,
12,
47,
47,
51,
51
] | [
1,
1,
1
] | -0.271522 | 0 | 0.020508 | 129 | 129 | [
"Ag",
"Mg",
"Sb"
] |
mp-4820 | mp-4820 | ZrSiO4 | # generated using pymatgen
data_ZrSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62319397
_cell_length_b 5.62319397
_cell_length_c 5.62319397
_cell_angle_alpha 106.76857500
_cell_angle_beta 106.76857500
_cell_angle_gamma 115.02328906
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_ZrSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70785200
_cell_length_b 6.70785200
_cell_length_c 6.04075200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2055383409024396,
2.2444145786326106,
-1.6223290951212377
],
[
-0.8837344058011328,
3.3666218679489157,
1.1892678899698448
],
[
0,
0,
0
],
[
3.2948110876060115,
1.1222072893163055,
1.1892678897876794
],
[
-1.9945838652993872,
4.474195574212... | [
[
5.3840838343095845,
0,
-1.6223290953034029
],
[
-2.9730071525047053,
4.488829157265221,
-1.6223290949390727
],
[
0,
0,
5.62319397
]
] | [
40,
40,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.55876 | 4.4579 | 0 | 141 | 141 | [
"Zr",
"Si",
"O"
] |
mp-1113298 | mp-1113298 | Rb2CuMoCl6 | # generated using pymatgen
data_Rb2CuMoCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12691228
_cell_length_b 7.12691228
_cell_length_c 7.12691228
_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_Rb2CuMoCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.07897600
_cell_length_b 10.07897600
_cell_length_c 10.07897600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.057362361674425,
1.4547748772979565,
3.563456140000001
],
[
6.172087085023275,
4.364324631893868,
10.690368419999999
],
[
4.114724723348849,
2.9095497545959113,
7.126912279999999
],
[
0,
0,
0
],
[
3.0722839030367584,
4.3837837006526055,
... | [
[
6.172087085023275,
0,
3.563456139999999
],
[
2.0573623616744245,
5.819099509191823,
3.5634561400000004
],
[
0,
0,
7.12691228
]
] | [
37,
37,
29,
42,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.555635 | 0.9332 | 0.06065 | 225 | 225 | [
"Cl",
"Cu",
"Mo",
"Rb"
] |
mp-570102 | mp-570102 | HoSiRu2C | # generated using pymatgen
data_HoSiRu2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88932108
_cell_length_b 5.88932108
_cell_length_c 7.14907200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 142.46311880
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_HoSiRu2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78971000
_cell_length_b 11.15233201
_cell_length_c 7.14907200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.34800511513977e-16,
5.055552841385805,
5.361804000000001
],
[
1.894855001553625,
0.5206131628163277,
1.7872680000000014
],
[
1.8948550015536245,
2.5826570465062595,
5.361804000000001
],
[
3.545258014520892e-16,
2.9935089576958727,
1.7872680000000014
... | [
[
3.7897100031072495,
0,
1.0735374716704884e-15
],
[
-1.8948550015536247,
5.576166004202133,
3.606169104886517e-16
],
[
0,
0,
7.149072
]
] | [
67,
67,
14,
14,
44,
44,
44,
44,
6,
6
] | [
1,
1,
1
] | -0.6005 | 0 | 0 | 63 | 63 | [
"Ho",
"Si",
"Ru",
"C"
] |
mp-1184582 | mp-1184582 | HfNbRu2 | # generated using pymatgen
data_HfNbRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54679560
_cell_length_b 4.54679560
_cell_length_c 4.54679560
_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_HfNbRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43014000
_cell_length_b 6.43014000
_cell_length_c 6.43014000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.625093663610206,
1.856221530788615,
4.546795599999999
],
[
0,
0,
0
],
[
3.9376404954153092,
2.7843322961829227,
6.8201934
],
[
1.3125468318051032,
0.9281107653943079,
2.2733978
]
] | [
[
3.9376404954153097,
0,
2.2733977999999997
],
[
1.3125468318051026,
3.71244306157723,
2.2733977999999997
],
[
0,
0,
4.5467956
]
] | [
72,
41,
44,
44
] | [
1,
1,
1
] | -0.481684 | 0 | 0.019665 | 225 | 225 | [
"Hf",
"Nb",
"Ru"
] |
mp-7350 | mp-7350 | Li(YSi)2 | # generated using pymatgen
data_Li(YSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16103100
_cell_length_b 7.16103100
_cell_length_c 4.18712500
_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_Li(YSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16103100
_cell_length_b 7.16103100
_cell_length_c 4.18712500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
4.187125,
3.5805155,
3.5805155000000006
],
[
2.093562499999999,
5.8798294606970005,
4.8617170393030005
],
[
2.0935624999999995,
1.281201539303,
2.2993139606970003
],
[
2.0935624999999995,
4.8617170393030005,
1.281201539303000... | [
[
4.187125,
0,
2.5638746144399305e-16
],
[
-4.3848668463724853e-16,
7.161031,
4.3848668463724853e-16
],
[
0,
0,
7.161031
]
] | [
3,
3,
39,
39,
39,
39,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.636364 | 0 | 0.043926 | 127 | 127 | [
"Li",
"Y",
"Si"
] |
mp-975650 | mp-975650 | Pr2ZnHg | # generated using pymatgen
data_Pr2ZnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38242611
_cell_length_b 5.38242611
_cell_length_c 5.38242611
_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_Pr2ZnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61190000
_cell_length_b 7.61190000
_cell_length_c 7.61190000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.661317745252655,
3.2960493869333405,
8.073639164999998
],
[
1.5537725817508845,
1.0986831289777796,
2.6912130549999995
],
[
0,
0,
0
],
[
3.1075451635017703,
2.19736625795556,
5.382426109999999
]
] | [
[
4.661317745252655,
0,
2.691213054999999
],
[
1.553772581750884,
4.39473251591112,
2.691213054999999
],
[
0,
0,
5.382426109999998
]
] | [
59,
59,
30,
80
] | [
1,
1,
1
] | -0.371893 | 0 | 0.018385 | 225 | 225 | [
"Pr",
"Zn",
"Hg"
] |
mp-1105844 | mp-1105844 | Sr3Hg | # generated using pymatgen
data_Sr3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51634500
_cell_length_b 8.44079900
_cell_length_c 11.24411400
_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_Sr3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51634500
_cell_length_b 8.44079900
_cell_length_c 11.24411400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5247177364649995,
5.7261705152080005,
0.7405373480400005
],
[
1.233454763535,
1.505771015208,
4.881519651960001
],
[
4.991627263535,
2.714628484792,
6.362594348040001
],
[
6.2828902364650006,
6.935027984792,
10.50357665196
],
[
4.991627263535,
... | [
[
7.516345,
0,
4.602433922768607e-16
],
[
-5.16849873879809e-16,
8.440799,
5.16849873879809e-16
],
[
0,
0,
11.244114
]
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
80,
80,
80,
80
] | [
1,
1,
1
] | -0.276594 | 0 | 0.002495 | 62 | 62 | [
"Hg",
"Sr"
] |
mp-1113043 | mp-1113043 | Cs2KMoBr6 | # generated using pymatgen
data_Cs2KMoBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18466907
_cell_length_b 8.18466907
_cell_length_c 8.18466907
_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_Cs2KMoBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.57487000
_cell_length_b 11.57487000
_cell_length_c 11.57487000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.362710445396252,
1.6706885779199778,
4.092334534999998
],
[
7.088131336188756,
5.0120657337599335,
12.277003605
],
[
4.725420890792504,
3.3413771558399556,
8.18466907
],
[
0,
0,
0
],
[
3.4311611867506713,
5.171736782528901,
5.9429455044... | [
[
7.088131336188756,
0,
4.092334535000001
],
[
2.362710445396252,
6.682754311679911,
4.092334535000001
],
[
0,
0,
8.18466907
]
] | [
55,
55,
19,
42,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.623722 | 1.6471 | 0.033301 | 225 | 225 | [
"Br",
"Cs",
"K",
"Mo"
] |
mp-1222612 | mp-1222612 | Li2SnIr | # generated using pymatgen
data_Li2SnIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44605692
_cell_length_b 4.44605692
_cell_length_c 4.44605692
_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_Li2SnIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28767400
_cell_length_b 6.28767400
_cell_length_c 6.28767400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5669321595943986,
1.8150951368950288,
4.44605692
],
[
3.8503982393915974,
2.722642705342542,
6.66908538
],
[
0,
0,
0
],
[
1.283466079797199,
0.9075475684475139,
2.22302846
]
] | [
[
3.8503982393915974,
0,
2.2230284600000005
],
[
1.283466079797199,
3.6301902737900558,
2.22302846
],
[
0,
0,
4.446056919999999
]
] | [
3,
3,
50,
77
] | [
1,
1,
1
] | -0.413438 | 0 | 0 | 216 | 216 | [
"Ir",
"Li",
"Sn"
] |
mp-1021506 | mp-1021506 | La(P3Os)4 | # generated using pymatgen
data_La(P3Os)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05122907
_cell_length_b 7.05122907
_cell_length_c 7.05122907
_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_La(P3Os)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.14205800
_cell_length_b 8.14205800
_cell_length_c 8.14205800
_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
],
[
2.855206832046586,
0.8281882418000208,
1.0046168100716117
],
[
0.46877442932932073,
4.92911618503363,
1.3457928794073373
],
[
-1.4250871622084322,
4.929110427729204,
0.006630505958878679
],
[
4.749068423584339,
0.8281939991044474... | [
[
6.647962522751815,
0,
-2.350409691042099
],
[
-3.323981261375908,
5.757304426833651,
-2.350409689478951
],
[
0,
0,
7.05122907
]
] | [
57,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
76,
76,
76,
76
] | [
1,
1,
1
] | -0.620904 | 0 | 0 | 204 | 204 | [
"La",
"Os",
"P"
] |
mp-1188487 | mp-1188487 | Zr5SnPb3 | # generated using pymatgen
data_Zr5SnPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.98735770
_cell_length_b 8.98735770
_cell_length_c 6.03791700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999783
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Zr5SnPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.98735770
_cell_length_b 8.98735770
_cell_length_c 6.03791700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
6.037917000000001,
2.5944267504298932,
4.493678751739606
],
[
1.9865882096709288e-15,
5.188853500859784,
-1.9652079032590026e-7
],
[
3.018958500000002,
5.188853500859784,
-1.9652078988181105e-7
],
[
3.018958500000001,
2.5944267504298932,
4.49367875173960... | [
[
6.037917,
0,
3.697157863783695e-16
],
[
2.9798823145063934e-15,
7.783280251289676,
-4.4936791447811855
],
[
0,
0,
8.9873577
]
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
50,
50,
82,
82,
82,
82,
82,
82
] | [
1,
1,
1
] | -0.353037 | 0 | 0 | 193 | 193 | [
"Pb",
"Sn",
"Zr"
] |
mp-1103265 | mp-1103265 | Y3(CuGe)4 | # generated using pymatgen
data_Y3(CuGe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02401576
_cell_length_b 8.02401576
_cell_length_c 8.02401576
_cell_angle_alpha 149.47565853
_cell_angle_beta 130.91461107
_cell_angle_gamma 58.91246680
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Y3(CuGe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22442200
_cell_length_b 6.66589000
_cell_length_c 13.97352800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-0.3777492592226981,
3.008195248145352,
-1.3844093421950034
],
[
0.42979203598880633,
0.7788698808688017,
1.575140375617703
],
[
2.890142120176175,
5.237520615421902,
2.568036124557052
],
[
0.9541936597017769,
3.132156957930926,
3.4970144483646064
],
... | [
[
4.075432674610377,
0,
-1.1120205754352372
],
[
-0.7554985184453962,
6.016390496290704,
-2.768818684390007
],
[
0,
0,
8.02401576
]
] | [
39,
39,
39,
29,
29,
29,
29,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.636431 | 0 | 0 | 71 | 71 | [
"Cu",
"Ge",
"Y"
] |
mp-1212255 | mp-1212255 | Ho4Ga12Pt | # generated using pymatgen
data_Ho4Ga12Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47906294
_cell_length_b 7.47906294
_cell_length_c 7.47906294
_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_Ho4Ga12Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.63607800
_cell_length_b 8.63607800
_cell_length_c 8.63607800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.5256640818805516,
2.795638798867104e-16,
-1.246510490552664
],
[
1.762832040940276,
3.053314659442024,
1.2465104897236672
],
[
5.288496122820828,
3.053314659442024,
-3.7395314708289966
],
[
2.9069108015359117e-17,
5.034917200214803e-17,
3.7395314699999... | [
[
7.051328163761103,
0,
-2.4930209811053285
],
[
-3.525664081880551,
6.106629318884048,
-2.493020979447336
],
[
0,
0,
7.4790629399999995
]
] | [
67,
67,
67,
67,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
78
] | [
1,
1,
1
] | -0.61943 | 0 | 0 | 229 | 229 | [
"Ga",
"Ho",
"Pt"
] |
mp-1296002 | mp-1296002 | NaCoO2 | # generated using pymatgen
data_NaCoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.84700259
_cell_length_b 6.33607649
_cell_length_c 9.42767710
_cell_angle_alpha 90.01211375
_cell_angle_beta 89.98914686
_cell_angle_gamma 90.07531066
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaCoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.84700259
_cell_length_b 4.71383855
_cell_length_c 6.33607649
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.137100312375713,
0.7911408177038673,
8.260206931691314
],
[
2.1346395219329515,
0.7795648162146755,
3.5520880709865477
],
[
0.7184274829713566,
5.565040746564646,
5.899822316654458
],
[
0.7210557245672388,
5.535064795253554,
1.1899658417147236
],
[... | [
[
2.847002538923231,
0,
0.0005392878457614526
],
[
0.008328003189380524,
6.336070875310279,
0.0013396038357653425
],
[
0,
0,
9.4276771
]
] | [
11,
11,
11,
11,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.491546 | 0.6352 | 0.077001 | 31 | 31 | [
"Co",
"Na",
"O"
] |
mp-1188323 | mp-1188323 | Ti2O3 | # generated using pymatgen
data_Ti2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.85498600
_cell_length_b 7.88040500
_cell_length_c 8.20830500
_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_Ti2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.85498600
_cell_length_b 7.88040500
_cell_length_c 8.20830500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
0.7137465,
0.23594720610499997,
5.614521661524999
],
[
0.7137464999999997,
4.176149706105,
6.697935838475
],
[
2.1412394999999993,
7.644457793895,
2.5937833384750006
],
[
2.1412394999999993,
3.7042552938949997,
1.5103691615250003
],
[
0.713746499... | [
[
2.854986,
0,
1.7481747332552525e-16
],
[
-4.825356379617399e-16,
7.880405,
4.825356379617399e-16
],
[
0,
0,
8.208305
]
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.278983 | 0.1193 | 0.024456 | 62 | 62 | [
"O",
"Ti"
] |
mp-1207962 | mp-1207962 | Tm2MnC4 | # generated using pymatgen
data_Tm2MnC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50726387
_cell_length_b 6.50726387
_cell_length_c 6.50726387
_cell_angle_alpha 134.93251827
_cell_angle_beta 109.26055342
_cell_angle_gamma 87.92899366
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Tm2MnC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98752400
_cell_length_b 7.53346400
_cell_length_c 9.36746800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0782984961091904,
4.691988669799641,
5.595218603177123
],
[
3.337738491476142,
1.1785668570059662,
4.969916823368099
],
[
4.826012371068832,
2.8890706208513164,
7.890139333241309
],
[
1.5900246165165002,
2.9814849059542903,
2.674996093303913
],
[
... | [
[
4.606746564339909,
0,
1.9113559979108374
],
[
1.8092904232454228,
5.8705555268056075,
2.146515558958731
],
[
0,
0,
6.507263869675653
]
] | [
69,
69,
69,
69,
25,
25,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.288135 | 0 | 0.012899 | 72 | 72 | [
"C",
"Mn",
"Tm"
] |
mp-20099 | mp-20099 | In6WO12 | # generated using pymatgen
data_In6WO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34693642
_cell_length_b 6.34693642
_cell_length_c 6.34693687
_cell_angle_alpha 99.12456035
_cell_angle_beta 99.12456035
_cell_angle_gamma 99.12455872
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_In6WO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.66145223
_cell_length_b 9.66145223
_cell_length_c 9.08413189
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.622122379561893,
0.8629093180879013,
1.3054126946480586
],
[
0.49627205954529835,
1.9925344952127864,
3.369273960190181
],
[
1.3150260907135174,
3.719842476487279,
-0.04431165846295747
],
[
1.4634357996821628,
5.291409271532829,
3.028513108912101
],
... | [
[
6.266621779804499,
0,
-1.0065055332199206
],
[
-1.1810636005604433,
6.154318589620731,
-1.0065055332199206
],
[
0,
0,
6.34693687
]
] | [
49,
49,
49,
49,
49,
49,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.022963 | 2.3503 | 0.013655 | 148 | 148 | [
"In",
"O",
"W"
] |
mp-1094450 | mp-1094450 | Mg5Zn | # generated using pymatgen
data_Mg5Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11090186
_cell_length_b 3.11090186
_cell_length_c 15.36045300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999704
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg5Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11090186
_cell_length_b 3.11090186
_cell_length_c 15.36045300
_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,
2.2995519768180017
],
[
1.8093297233853065e-16,
1.7960799995077372,
5.016447461646003
],
[
0,
0,
7.6802265
],
[
1.8093297233853065e-16,
1.7960799995077372,
10.344005538354
],
[
0,
0,
13.060901023182
],
[
1.8093297233853065e-... | [
[
3.110901999182943,
0,
8.812468141570914e-16
],
[
-1.5554509995914714,
2.6941199992616056,
1.904878002655274e-16
],
[
0,
0,
15.360453
]
] | [
12,
12,
12,
12,
12,
30
] | [
1,
1,
1
] | 0.023563 | 0 | 0.077337 | 187 | 187 | [
"Mg",
"Zn"
] |
mp-753668 | mp-753668 | Ba2GdSbO6 | # generated using pymatgen
data_Ba2GdSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06701861
_cell_length_b 6.06701861
_cell_length_c 6.06701861
_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_Ba2GdSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.58006000
_cell_length_b 8.58006000
_cell_length_c 8.58006000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.254192241492955,
3.7152749636174125,
9.100527915
],
[
1.751397413830985,
1.2384249878724714,
3.033509305000002
],
[
3.5027948276619707,
2.476849975744942,
6.067018610000002
],
[
0,
0,
0
],
[
5.357839940443475,
3.788564954399706,
6.06701... | [
[
5.254192241492954,
0,
3.033509304999999
],
[
1.7513974138309845,
4.953699951489884,
3.0335093050000004
],
[
0,
0,
6.06701861
]
] | [
56,
56,
64,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.056832 | 3.4808 | 0 | 225 | 225 | [
"Ba",
"Gd",
"O",
"Sb"
] |
mp-1218574 | mp-1218574 | Sr4Hf3TiO12 | # generated using pymatgen
data_Sr4Hf3TiO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73240616
_cell_length_b 8.23335654
_cell_length_c 5.73758242
_cell_angle_alpha 89.96234773
_cell_angle_beta 90.02071320
_cell_angle_gamma 90.01808592
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr4Hf3TiO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73240616
_cell_length_b 5.73758242
_cell_length_c 8.23335654
_cell_angle_alpha 89.96234773
_cell_angle_beta 89.98191408
_cell_angle_gamma 89.97928680
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.8279718609294124,
2.892171045088211,
6.231445696264072
],
[
5.6853170796135855,
5.719467263996167,
6.229971288300381
],
[
2.902360989886302,
2.8454097615144,
1.9999498415410863
],
[
0.04501577120212928,
0.018113542606444447,
2.001424249504777
],
[
... | [
[
5.732405874410062,
0,
0.001809484719059465
],
[
-0.002073023594347638,
5.737580806602611,
-0.003770486913902774
],
[
0,
0,
8.23335654
]
] | [
38,
38,
38,
38,
72,
72,
72,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.731918 | 2.5782 | 0.015858 | 2 | 2 | [
"Hf",
"O",
"Sr",
"Ti"
] |
mp-23293 | mp-23293 | TbCl3 | # generated using pymatgen
data_TbCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88718248
_cell_length_b 6.88718248
_cell_length_c 8.57883500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 147.77418940
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82281400
_cell_length_b 13.23326200
_cell_length_c 8.57883500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9114069999519727,
3.43213913265914,
6.434126250000001
],
[
1.1252514995123295e-16,
3.1844918675821106,
2.1447087500000004
],
[
-7.927377508517062e-17,
2.094573942698371,
7.9918539516300005
],
[
1.9114069999519727,
4.52205705754288,
0.5869810483700011
... | [
[
3.8228139999039463,
0,
1.0829150707464535e-15
],
[
-1.9114069999519734,
6.6166310002412505,
4.217182989637864e-16
],
[
0,
0,
8.578835
]
] | [
65,
65,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.719991 | 3.8075 | 0.003715 | 63 | 63 | [
"Cl",
"Tb"
] |
mp-765345 | mp-765345 | Li3Ni5OF11 | # generated using pymatgen
data_Li3Ni5OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12774029
_cell_length_b 5.54572815
_cell_length_c 9.09921804
_cell_angle_alpha 85.10298320
_cell_angle_beta 74.33720572
_cell_angle_gamma 118.24346264
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li3Ni5OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12774029
_cell_length_b 5.48952677
_cell_length_c 9.09921804
_cell_angle_alpha 70.21926262
_cell_angle_beta 74.33720572
_cell_angle_gamma 62.86869670
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.071231759074816,
2.6658547950857288,
5.973408382520612
],
[
5.094307947921889,
2.063893743522727,
8.936784332802773
],
[
2.559123550793121,
1.974684139451308,
4.549678600877093
],
[
2.63934284595434,
2.619268126682746,
1.4782973439325737
],
[
5... | [
[
5.12766922053549,
0,
0.026997156558567634
],
[
2.4955989803156906,
4.6577352932396785,
1.487411105533723
],
[
0,
0,
8.895059626286999
]
] | [
3,
3,
3,
28,
28,
28,
28,
28,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.407899 | 0.0008 | 0.059364 | 1 | 1 | [
"F",
"Li",
"Ni",
"O"
] |
mp-1077837 | mp-1077837 | LaScGe | # generated using pymatgen
data_LaScGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.73525347
_cell_length_b 8.73525347
_cell_length_c 8.73525347
_cell_angle_alpha 150.98991604
_cell_angle_beta 150.98991604
_cell_angle_gamma 41.49022682
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaScGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37575400
_cell_length_b 4.37575400
_cell_length_c 16.33781401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6722646151731926,
2.8575314584921596,
1.5938772826370298
],
[
1.2804737979908338,
1.369248441474647,
4.94942799065423
],
[
4.094508948161094,
2.1133899499834032,
7.091292322273405
],
[
2.1181397415790806,
1.31578756232583e-17,
-0.5479870493722236
],
... | [
[
4.236279483158161,
0,
-1.0959740987444473
],
[
-0.28354106999413425,
4.2267798999668065,
-1.0959740979642965
],
[
0,
0,
8.73525347
]
] | [
57,
57,
21,
21,
32,
32
] | [
1,
1,
1
] | -0.717538 | 0 | 0 | 139 | 139 | [
"Ge",
"La",
"Sc"
] |
mp-1218393 | mp-1218393 | SrCaMn2O6 | # generated using pymatgen
data_SrCaMn2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42953600
_cell_length_b 5.46773900
_cell_length_c 7.68299300
_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_SrCaMn2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42953600
_cell_length_b 5.46773900
_cell_length_c 7.68299300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.06270571126399992,
1.344467810449,
3.8414965
],
[
2.777473711264,
4.123271189551,
3.8414965000000003
],
[
5.398191288672,
1.3642008804999999,
4.140770962277808e-16
],
[
2.6834232886719995,
4.1035381195,
4.155815282227226e-16
],
[
2.722000141952... | [
[
5.429536,
0,
3.3246319416276614e-16
],
[
-3.348024532461575e-16,
5.467739,
3.348024532461575e-16
],
[
0,
0,
7.682993
]
] | [
38,
38,
20,
20,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.457935 | 0.601 | 0.06296 | 26 | 26 | [
"Ca",
"Mn",
"O",
"Sr"
] |
mp-867200 | mp-867200 | Pm | # generated using pymatgen
data_Pm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67522147
_cell_length_b 3.67522147
_cell_length_c 11.82574000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999039
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm... | # generated using pymatgen
data_Pm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67522147
_cell_length_b 3.67522147
_cell_length_c 11.82574000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm... | [
[
0,
0,
0
],
[
1.8376110019223229,
1.060945001148766,
8.869305
],
[
0,
0,
5.91287
],
[
2.3406380523247446e-16,
2.1218900022975324,
2.9564350000000004
]
] | [
[
3.6752220038446457,
0,
1.0411056610136796e-15
],
[
-1.837611001922323,
3.182835003446298,
2.250424104696565e-16
],
[
0,
0,
11.82574
]
] | [
61,
61,
61,
61
] | [
1,
1,
1
] | 0 | 0 | 0 | 194 | 194 | [
"Pm"
] |
mp-12388 | mp-12388 | Er3Al3NiGe2 | # generated using pymatgen
data_Er3Al3NiGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89380366
_cell_length_b 6.89380366
_cell_length_c 4.15381700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999674
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Er3Al3NiGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89380366
_cell_length_b 6.89380366
_cell_length_c 4.15381700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.076908500000001,
2.4131944180453884,
-1.3932585384022695
],
[
2.0769085000000014,
3.557014876337645,
2.053643226516938
],
[
2.0769085000000023,
5.970209294383034,
-0.6603853674974117
],
[
4.153817000000003,
5.970209294383034,
1.8709435046143286
],
... | [
[
4.153817,
0,
2.5434793466469305e-16
],
[
2.285735643051763e-15,
5.970209294383034,
-3.4469021696913713
],
[
0,
0,
6.893803659999999
]
] | [
68,
68,
68,
13,
13,
13,
28,
32,
32
] | [
1,
1,
1
] | -0.740384 | 0 | 0 | 189 | 189 | [
"Er",
"Al",
"Ni",
"Ge"
] |
mp-1229004 | mp-1229004 | AlCr4CuSe8 | # generated using pymatgen
data_AlCr4CuSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47500539
_cell_length_b 7.47500539
_cell_length_c 7.47500539
_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_AlCr4CuSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.57125400
_cell_length_b 10.57125400
_cell_length_c 10.57125400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
4.315696374110404,
3.051658171675661,
7.475005389999999
],
[
7.5862756622397995,
5.364302387232971,
9.285208757782824
],
[
7.5862756622397995,
5.364302387232971,
13.139807412217174
],
[
6.47354887686198,
2.2170357650387107,
11.212508084999998
],
[
... | [
[
6.473544561165606,
0,
3.7375026949999994
],
[
2.1578481870552007,
6.103316343351325,
3.737502694999999
],
[
0,
0,
7.47500539
]
] | [
13,
24,
24,
24,
24,
29,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.841807 | 0 | 0 | 216 | 216 | [
"Al",
"Cr",
"Cu",
"Se"
] |
mp-1210351 | mp-1210351 | Na3YbBr6 | # generated using pymatgen
data_Na3YbBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91213400
_cell_length_b 7.61293500
_cell_length_c 12.75926869
_cell_angle_alpha 53.48711016
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Na3YbBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61293500
_cell_length_b 7.91213400
_cell_length_c 12.75926869
_cell_angle_alpha 90.00000000
_cell_angle_beta 126.51288984
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.8064594243290397,
3.956067,
0.007840885975492953
],
[
1.6904075580766077e-15,
3.168599629074924e-32,
5.127469879060851
],
[
3.7669407625856564,
0.5608516185900001,
2.483865961194571
],
[
3.8459780860724244,
7.35128238141,
7.786755568878119
],
[
... | [
[
7.61291884865808,
0,
0.01568177195098531
],
[
-4.844784788762472e-16,
7.912134,
4.844784788762472e-16
],
[
0,
0,
10.254939758121704
]
] | [
11,
11,
11,
11,
11,
11,
70,
70,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.795199 | 0.0094 | 0.048785 | 14 | 14 | [
"Br",
"Na",
"Yb"
] |
mp-1226103 | mp-1226103 | Co4B | # generated using pymatgen
data_Co4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67790000
_cell_length_b 4.37115000
_cell_length_c 5.03944634
_cell_angle_alpha 89.22471566
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co... | # generated using pymatgen
data_Co4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37115000
_cell_length_b 6.67790000
_cell_length_c 5.03944634
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.77528434
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co... | [
[
1.4793739450001244,
1.548419622075971,
5.4421078597
],
[
0.6215421614786151,
4.162478752551243,
1.2488474348
],
[
2.806056779780287,
3.449114685364522,
2.0432170293000005
],
[
3.681211972350612,
0.9338599727307071,
4.6021482419
],
[
2.80605677978... | [
[
4.37115,
0,
2.6765574280464765e-16
],
[
-0.06818799985640814,
5.038984998034324,
3.0857709148779217e-16
],
[
0,
0,
6.6779
]
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
5,
5,
5
] | [
1,
1,
1
] | -0.104126 | 0 | 0.056705 | 6 | 6 | [
"B",
"Co"
] |
mp-1094882 | mp-1094882 | MgZr | # generated using pymatgen
data_MgZr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05796802
_cell_length_b 3.05796802
_cell_length_c 5.53154800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000053
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MgZr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05796802
_cell_length_b 3.05796802
_cell_length_c 5.53154800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
0,
0,
0
],
[
-1.763216239264711e-15,
1.7655186642347591,
2.7657740000000004
]
] | [
[
3.0579679955027808,
0,
8.662518313141813e-16
],
[
-1.5289839977513922,
2.648277996352138,
1.872465373793985e-16
],
[
0,
0,
5.531548
]
] | [
12,
40
] | [
1,
1,
1
] | 0.063183 | 0 | 0.073917 | 187 | 187 | [
"Mg",
"Zr"
] |
mp-753328 | mp-753328 | Li5Mn3(CoO5)2 | # generated using pymatgen
data_Li5Mn3(CoO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23982100
_cell_length_b 5.25062861
_cell_length_c 7.71986622
_cell_angle_alpha 104.54293437
_cell_angle_beta 107.95901249
_cell_angle_gamma 99.37397549
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Li5Mn3(CoO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23982100
_cell_length_b 5.25062861
_cell_length_c 7.71986622
_cell_angle_alpha 104.54293437
_cell_angle_beta 107.95901249
_cell_angle_gamma 99.37397549
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
-0.5903868528576928,
3.847960657717365,
3.362058793769252
],
[
2.7891325785786627,
2.9710231928902893,
-0.2818460346957461
],
[
1.8290790536088588,
2.4531366156807044,
2.3928882880018265
],
[
0.8690255286390547,
1.9352500384711195,
5.0676226106994
],
... | [
[
4.984522948821257,
0,
-1.6156283869489412
],
[
-1.3263648416035396,
4.906273231361409,
-1.3184612570474061
],
[
0,
0,
7.71986622
]
] | [
3,
3,
3,
3,
3,
25,
25,
25,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.918445 | 0.0011 | 0.078473 | 2 | 2 | [
"Co",
"Li",
"Mn",
"O"
] |
mp-4953 | mp-4953 | CdGeAs2 | # generated using pymatgen
data_CdGeAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16344965
_cell_length_b 7.16344965
_cell_length_c 7.16344965
_cell_angle_alpha 129.88333203
_cell_angle_beta 129.88333203
_cell_angle_gamma 73.59334652
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CdGeAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06802600
_cell_length_b 6.06802600
_cell_length_c 11.47249600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.47300328624738674,
4.022954771776509,
1.0116684040159152
],
[
2.1476306706270036,
2.681969847851006,
-2.5700564209161607
],
[
3.8222580550066207,
1.340984923925503,
1.0116684041517625
],
[
0,
0,
0
],
[
2.835730172294073,
3.352462309813757,
... | [
[
5.496885439386237,
0,
-2.570056420780313
],
[
-1.2016240981322301,
5.363939695702012,
-2.5700564210520085
],
[
0,
0,
7.16344965
]
] | [
48,
48,
32,
32,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.091159 | 0.4228 | 0 | 122 | 122 | [
"Cd",
"Ge",
"As"
] |
mp-1103982 | mp-1103982 | Lu2CdSe4 | # generated using pymatgen
data_Lu2CdSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23277779
_cell_length_b 8.23277779
_cell_length_c 8.23277779
_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_Lu2CdSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.64290601
_cell_length_b 11.64290601
_cell_length_c 11.64290601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.564897354926156,
2.5207630939022714,
10.290972237500002
],
[
3.564897354926156,
2.5207630939022714,
6.1745833425
],
[
4.753196473234874,
5.88178055243863,
8.23277779
],
[
7.129794709852309,
2.5207630939022714,
8.23277779
],
[
7.129794709852311,... | [
[
7.129794709852309,
0,
4.116388894999999
],
[
2.3765982366174376,
6.722034917072718,
4.116388894999998
],
[
0,
0,
8.23277779
]
] | [
71,
71,
71,
71,
48,
48,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.764592 | 0.7033 | 0.00293 | 227 | 227 | [
"Cd",
"Lu",
"Se"
] |
mp-1184007 | mp-1184007 | Ce2MgIn | # generated using pymatgen
data_Ce2MgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37138676
_cell_length_b 5.37138676
_cell_length_c 5.37138676
_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_Ce2MgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59628800
_cell_length_b 7.59628800
_cell_length_c 7.59628800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.550585795903796,
1.0964297310951148,
2.685693380000001
],
[
4.651757387711387,
3.289289193285342,
8.05708014
],
[
0,
0,
0
],
[
3.1011715918075917,
2.1928594621902286,
5.37138676
]
] | [
[
4.651757387711388,
0,
2.6856933799999996
],
[
1.5505857959037945,
4.3857189243804555,
2.68569338
],
[
0,
0,
5.371386759999999
]
] | [
58,
58,
12,
49
] | [
1,
1,
1
] | -0.121306 | 0 | 0.063051 | 225 | 225 | [
"Ce",
"In",
"Mg"
] |
mp-1188645 | mp-1188645 | Y2S3 | # generated using pymatgen
data_Y2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88697000
_cell_length_b 10.51227500
_cell_length_c 10.69305000
_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_Y2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88697000
_cell_length_b 10.51227500
_cell_length_c 10.69305000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9717424999999998,
1.97069414515,
5.26413504975
],
[
0.9717424999999997,
3.28544335485,
10.61066004975
],
[
2.9152274999999994,
8.54158085485,
5.42891495025
],
[
2.9152274999999994,
7.226831645150001,
0.08238995025000062
],
[
2.9152274999999994,... | [
[
3.88697,
0,
2.3800826844408937e-16
],
[
-6.436911965253372e-16,
10.512275,
6.436911965253372e-16
],
[
0,
0,
10.69305
]
] | [
39,
39,
39,
39,
39,
39,
39,
39,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.365982 | 0.6665 | 0.010058 | 62 | 62 | [
"S",
"Y"
] |
mp-30853 | mp-30853 | Tl2Pt3 | # generated using pymatgen
data_Tl2Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73520592
_cell_length_b 5.73520592
_cell_length_c 14.25910600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999908
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tl2Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73520592
_cell_length_b 5.73520592
_cell_length_c 14.25910600
_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,
10.694329499999998
],
[
0,
0,
3.5647765000000016
],
[
2.8676029998763,
1.6556113332107705,
10.6943295
],
[
-6.421552177976822e-17,
3.3112226664215414,
3.5647765000000007
],
[
2.8676029998763,
1.6556113332107705,
5.855787061020001
... | [
[
5.735205999752599,
0,
1.6246516338811209e-15
],
[
-2.8676029998762984,
4.966833999632311,
3.511800786189476e-16
],
[
0,
0,
14.259106
]
] | [
81,
81,
81,
81,
81,
81,
81,
81,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.103768 | 0 | 0 | 194 | 194 | [
"Pt",
"Tl"
] |
mp-559702 | mp-559702 | Pr2Ta2Cl2O7 | # generated using pymatgen
data_Pr2Ta2Cl2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06277021
_cell_length_b 8.06277021
_cell_length_c 6.97424416
_cell_angle_alpha 67.08400077
_cell_angle_beta 67.08400077
_cell_angle_gamma 28.46620986
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Pr2Ta2Cl2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.63054199
_cell_length_b 3.96474600
_cell_length_c 6.97424416
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.68526938
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0.6094827118932233,
5.333442520563825,
2.402813477847893
],
[
2.544727101911078,
1.0533324802311024,
1.969515298022691
],
[
3.5722525896519213,
1.2873311427102272,
6.020412956968055
],
[
-0.41804277584762006,
5.099443858084701,
-1.6480841810974725
],
... | [
[
3.84304198271688,
0,
-0.9748021105839937
],
[
-0.6888321689125789,
6.386775000794928,
-2.7156393235454233
],
[
0,
0,
8.06277021
]
] | [
59,
59,
73,
73,
17,
17,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.43162 | 3.0717 | 0 | 12 | 12 | [
"Cl",
"O",
"Pr",
"Ta"
] |
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