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-753459 | mp-753459 | Nb3O7F | # generated using pymatgen
data_Nb3O7F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34641690
_cell_length_b 6.34641690
_cell_length_c 3.91092400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 117.82447726
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nb3O7F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55395000
_cell_length_b 10.86985599
_cell_length_c 3.91092400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
-1.0350970563174181e-16,
1.6904417780507712,
3.5427856998501124
],
[
-2.401662719492115e-16,
3.9222128717671847,
-0.15865090162274298
],
[
-1.575101372851262e-17,
0.2572335752558067,
2.009115129435959
],
[
-1.161511391151021e-16,
... | [
[
3.910924,
0,
2.3947502791542816e-16
],
[
-3.4367597758095343e-16,
5.612654649817956,
-2.9622821017726317
],
[
0,
0,
6.3464169
]
] | [
41,
41,
41,
8,
8,
8,
8,
8,
8,
8,
9
] | [
1,
1,
1
] | -3.055335 | 1.5297 | 0.027594 | 65 | 65 | [
"Nb",
"O",
"F"
] |
mp-4346 | mp-4346 | SrRuO3 | # generated using pymatgen
data_SrRuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98727500
_cell_length_b 3.98727500
_cell_length_c 3.98727500
_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_SrRuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98727500
_cell_length_b 3.98727500
_cell_length_c 3.98727500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9936374999999997,
1.9936375,
1.9936375000000002
],
[
0,
0,
0
],
[
1.9936375,
0,
1.2207508915175655e-16
],
[
0,
0,
1.9936375
],
[
-1.2207508915175655e-16,
1.9936375,
1.2207508915175655e-16
]
] | [
[
3.987275,
0,
2.441501783035131e-16
],
[
-2.441501783035131e-16,
3.987275,
2.441501783035131e-16
],
[
0,
0,
3.987275
]
] | [
38,
44,
8,
8,
8
] | [
1,
1,
1
] | -2.149862 | 0 | 0.041339 | 221 | 221 | [
"Sr",
"Ru",
"O"
] |
mp-1269 | mp-1269 | SmS | # generated using pymatgen
data_SmS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00980032
_cell_length_b 4.00980032
_cell_length_c 4.00980032
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmS... | # generated using pymatgen
data_SmS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67071399
_cell_length_b 5.67071399
_cell_length_c 5.67071399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmS... | [
[
2.3150592941486474,
1.6369941257414509,
4.00980032
],
[
0,
0,
0
]
] | [
[
3.472588941222971,
0,
2.0049001600000005
],
[
1.157529647074324,
3.2739882514829017,
2.0049001600000005
],
[
0,
0,
4.00980032
]
] | [
62,
16
] | [
1,
1,
1
] | -2.274324 | 0 | 0 | 225 | 225 | [
"Sm",
"S"
] |
mp-1072382 | mp-1072382 | YZn2 | # generated using pymatgen
data_YZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46931822
_cell_length_b 5.46931822
_cell_length_c 5.46931822
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YZ... | # generated using pymatgen
data_YZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73478400
_cell_length_b 7.73478400
_cell_length_c 7.73478400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YZ... | [
[
3.1577123466007246,
2.2328398133178586,
5.46931822
],
[
1.5788561733003623,
1.116419906658929,
2.73465911
],
[
5.525996606551267,
3.9074696733062524,
6.836647775
],
[
5.525996606551267,
3.9074696733062524,
9.571306885
],
[
4.736568519901087,
... | [
[
4.736568519901087,
0,
2.7346591100000004
],
[
1.5788561733003623,
4.465679626635716,
2.7346591100000004
],
[
0,
0,
5.46931822
]
] | [
39,
39,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.351025 | 0 | 0.022254 | 227 | 227 | [
"Y",
"Zn"
] |
mp-1079984 | mp-1079984 | BaAl | # generated using pymatgen
data_BaAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70975900
_cell_length_b 6.42389900
_cell_length_c 9.83680200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba... | # generated using pymatgen
data_BaAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70975900
_cell_length_b 6.42389900
_cell_length_c 9.83680200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba... | [
[
1.17743975,
0.5520249127669999,
6.675381715626001
],
[
3.5323192499999996,
5.8718740872329995,
3.1614202843740005
],
[
3.5323192499999996,
3.763974412767,
8.079821284374
],
[
1.1774397499999998,
2.6599245872329997,
1.7569807156260002
],
[
1.17743... | [
[
4.709759,
0,
2.8838956420527196e-16
],
[
-3.9335036741979415e-16,
6.423899,
3.9335036741979415e-16
],
[
0,
0,
9.836802
]
] | [
56,
56,
56,
56,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.121894 | 0 | 0.077733 | 62 | 62 | [
"Al",
"Ba"
] |
mp-1226741 | mp-1226741 | CdHgTe2 | # generated using pymatgen
data_CdHgTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.14089926
_cell_length_b 8.14089926
_cell_length_c 8.14089882
_cell_angle_alpha 33.60085254
_cell_angle_beta 33.60085254
_cell_angle_gamma 33.60085660
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CdHgTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70607366
_cell_length_b 4.70607366
_cell_length_c 23.02231006
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
6.552147915376807,
4.0129880129665985,
2.7215175924052875
],
[
3.276329503723313,
2.0066505205284795,
5.430361819600251
],
[
0.8174655558253439,
0.5006723778078087,
5.433394887826742
],
[
4.0970975006151775,
2.5093455413816894,
2.711919968257604
]
] | [
[
4.505205747949163,
0,
1.3602379429088625
],
[
2.0472566856244554,
4.01318064563759,
1.3602379429088634
],
[
0,
0,
8.14089882
]
] | [
48,
80,
52,
52
] | [
1,
1,
1
] | -0.515494 | 0 | 0.008886 | 160 | 160 | [
"Cd",
"Hg",
"Te"
] |
mp-1011260 | mp-1011260 | EuFeO3 | # generated using pymatgen
data_EuFeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52242708
_cell_length_b 5.52242708
_cell_length_c 5.52242708
_cell_angle_alpha 120.33491129
_cell_angle_beta 119.50903296
_cell_angle_gamma 90.13668600
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_EuFeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49444800
_cell_length_b 5.56335800
_cell_length_c 7.80057000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3793029261579726,
3.3476382707453576,
6.895823500601527
],
[
3.994042084608697,
1.1817794315382106,
4.0800398515488565
],
[
3.9901748132157753,
4.529417702283568,
4.0867836029283025
],
[
5.569842702934229,
2.2647088511417848,
6.8545843451348105
],
... | [
[
4.766340395101787,
0,
2.733305338119236
],
[
1.6070046156648816,
4.529417702283569,
2.720130933868685
],
[
0,
0,
5.522427080162464
]
] | [
63,
63,
26,
26,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.412418 | 0 | 0.038575 | 74 | 74 | [
"Eu",
"Fe",
"O"
] |
mp-883 | mp-883 | HoN | # generated using pymatgen
data_HoN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45004187
_cell_length_b 3.45004187
_cell_length_c 3.45004187
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoN... | # generated using pymatgen
data_HoN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87909600
_cell_length_b 4.87909600
_cell_length_c 4.87909600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoN... | [
[
0,
0,
0
],
[
1.9918826023599798,
1.4084736954562491,
3.4500418700000006
]
] | [
[
2.9878239035399696,
0,
1.7250209350000005
],
[
0.9959413011799898,
2.816947390912498,
1.7250209350000003
],
[
0,
0,
3.4500418699999997
]
] | [
67,
7
] | [
1,
1,
1
] | -1.918545 | 0.2401 | 0 | 225 | 225 | [
"Ho",
"N"
] |
mp-1106043 | mp-1106043 | Sm2Co7 | # generated using pymatgen
data_Sm2Co7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98934877
_cell_length_b 4.98934900
_cell_length_c 12.42382870
_cell_angle_alpha 78.41640027
_cell_angle_beta 78.41639967
_cell_angle_gamma 60.00000507
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sm2Co7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98934902
_cell_length_b 4.98934902
_cell_length_c 36.25579799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.37050376116378103,
0.21990305605185098,
10.61626117120542
],
[
6.858414763874394,
4.0706371279734945,
3.8112653505810323
],
[
1.0702847611430528,
0.6352402174860569,
7.202233462509516
],
[
6.158633763895124,
3.655299966539289,
7.225293059276937
],
... | [
[
4.88772976018039,
0,
1.0018489083928506
],
[
2.341188764857786,
4.290540184025345,
1.0018489133936037
],
[
0,
0,
12.4238287
]
] | [
62,
62,
62,
62,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.044332 | 0 | 0.047632 | 166 | 166 | [
"Co",
"Sm"
] |
mvc-5693 | mvc-5693 | MoWO6 | # generated using pymatgen
data_MoWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46504709
_cell_length_b 5.46504709
_cell_length_c 5.53394461
_cell_angle_alpha 59.81022236
_cell_angle_beta 59.81022236
_cell_angle_gamma 60.30361817
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MoWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.45122600
_cell_length_b 5.49010800
_cell_length_c 5.53394461
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.55970557
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.093862688469677,
2.2808314720879888,
0.04878731741739672
],
[
4.661032545429049,
0.04719972353910662,
2.8254875885728863
],
[
1.3535564136936782,
1.1393881010180575,
-0.14164850911378268
],
[
-0.206254290850453,
3.338428760998238,
2.5770644327534304
... | [
[
4.766780741633629,
0,
-2.672927432069232
],
[
-3.14614990182219,
4.467978373637546,
-0.07516477824670961
],
[
0,
0,
5.484038299277922
]
] | [
42,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.033921 | 1.4339 | 0.02084 | 8 | 8 | [
"Mo",
"O",
"W"
] |
mp-37514 | mp-37514 | SrCuO2 | # generated using pymatgen
data_SrCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94781300
_cell_length_b 3.94781300
_cell_length_c 3.48496800
_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_SrCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94781300
_cell_length_b 3.94781300
_cell_length_c 3.48496800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7424839999999997,
1.9739064999999998,
1.9739065
],
[
0,
0,
0
],
[
-2.4173382770411543e-16,
3.947813,
1.9739065
],
[
-1.208669138520577e-16,
1.9739064999999998,
1.2086691385205771e-16
]
] | [
[
3.484968,
0,
2.1339274531654765e-16
],
[
-2.417338277041155e-16,
3.947813,
2.417338277041155e-16
],
[
0,
0,
3.947813
]
] | [
38,
29,
8,
8
] | [
1,
1,
1
] | -2.063727 | 0 | 0.014086 | 123 | 123 | [
"Sr",
"Cu",
"O"
] |
mp-1102342 | mp-1102342 | HfCrSi | # generated using pymatgen
data_HfCrSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45723900
_cell_length_b 6.73006900
_cell_length_c 7.85571300
_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_HfCrSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45723900
_cell_length_b 6.73006900
_cell_length_c 7.85571300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.59292925,
3.0859048882250004,
1.3371994668600005
],
[
2.5929292499999996,
6.450939388225,
2.5906570331400007
],
[
0.8643097499999998,
3.6441641117750003,
6.51851353314
],
[
0.86430975,
0.279129611775,
5.26505596686
],
[
2.59292925,
2.514946... | [
[
3.457239,
0,
2.116948337618698e-16
],
[
-4.1209787294454143e-16,
6.730069,
4.1209787294454143e-16
],
[
0,
0,
7.855713
]
] | [
72,
72,
72,
72,
24,
24,
24,
24,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.568902 | 0 | 0.002419 | 62 | 62 | [
"Cr",
"Hf",
"Si"
] |
mp-972352 | mp-972352 | YbMg | # generated using pymatgen
data_YbMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94756300
_cell_length_b 3.94756300
_cell_length_c 3.94756300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb... | # generated using pymatgen
data_YbMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94756300
_cell_length_b 3.94756300
_cell_length_c 3.94756300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb... | [
[
1.9737814999999999,
1.9737815,
1.9737815000000003
],
[
0,
0,
0
]
] | [
[
3.947563,
0,
2.4171851961912615e-16
],
[
-2.4171851961912615e-16,
3.947563,
2.4171851961912615e-16
],
[
0,
0,
3.947563
]
] | [
70,
12
] | [
1,
1,
1
] | -0.059182 | 0 | 0.004188 | 221 | 221 | [
"Yb",
"Mg"
] |
mp-1247173 | mp-1247173 | Mg2Mn3AlS8 | # generated using pymatgen
data_Mg2Mn3AlS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26267359
_cell_length_b 7.26231183
_cell_length_c 7.26287138
_cell_angle_alpha 60.26905681
_cell_angle_beta 60.26852324
_cell_angle_gamma 60.27086084
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Mg2Mn3AlS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29215625
_cell_length_b 7.29215625
_cell_length_c 17.75339400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.0489871292089636,
0.7433814910646509,
1.8071697904317463
],
[
7.347789475261826,
5.206609762525086,
12.659001869168776
],
[
4.19858108135798,
2.975310979484836,
3.602011325625462
],
[
5.243408813364281,
5.949735401407312,
9.034095832589738
],
[
... | [
[
6.306328770811669,
0,
3.601581673458334
],
[
2.0905065766975115,
5.950050754097279,
3.6018198110586193
],
[
0,
0,
7.26287138
]
] | [
12,
12,
25,
25,
25,
13,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.139962 | 0 | 0.04581 | 166 | 166 | [
"Al",
"Mg",
"Mn",
"S"
] |
mp-1066989 | mp-1066989 | H2 | # generated using pymatgen
data_H2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.60723644
_cell_length_b 2.60723644
_cell_length_c 2.60895800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.56429434
_symmetry_Int_Tables_number 1
_chemical_formula_structural H2
... | # generated using pymatgen
data_H2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.62438800
_cell_length_b 4.50592000
_cell_length_c 2.60895800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H2
_... | [
[
0.33858373079534265,
1.3213339220931855,
2.608958
],
[
0.9822424642802039,
0.9464470496537067,
2.608958
]
] | [
[
2.60723644,
0,
1.59647188043317e-16
],
[
-1.2864102449244534,
2.2677809717468924,
1.59647188043317e-16
],
[
0,
0,
2.608958
]
] | [
1,
1
] | [
1,
1,
1
] | 0.052466 | 6.4533 | 0.052466 | 65 | 65 | [
"H"
] |
mp-1208031 | mp-1208031 | Tm3Ni | # generated using pymatgen
data_Tm3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23382200
_cell_length_b 6.72203200
_cell_length_c 9.42771700
_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_Tm3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23382200
_cell_length_b 6.72203200
_cell_length_c 9.42771700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
3.9784127327560004,
0.21775350460799997,
2.3569292500000003
],
[
2.2554092672439996,
6.504278495392,
7.07078775
],
[
0.8615017327559997,
3.143262495392,
7.07078775
],
[
5.372320267244,
3.578769504608,
2.3569292500000003
],
[
1.12299186419,
1.... | [
[
6.233822,
0,
3.817115079377176e-16
],
[
-4.1160574862830403e-16,
6.722032,
4.1160574862830403e-16
],
[
0,
0,
9.427717
]
] | [
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.275162 | 0 | 0 | 62 | 62 | [
"Ni",
"Tm"
] |
mp-1288 | mp-1288 | AgO | # generated using pymatgen
data_AgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80213732
_cell_length_b 6.80213732
_cell_length_c 6.80213732
_cell_angle_alpha 118.52261557
_cell_angle_beta 118.52261557
_cell_angle_gamma 92.57853795
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | # generated using pymatgen
data_AgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95346400
_cell_length_b 6.95346400
_cell_length_c 9.40079600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgO... | [
[
-1.8860288067427335,
4.891577401749969,
3.1715537290083273
],
[
0.04549523770850279,
2.0963903150357015,
3.3245636829549294
],
[
3.0337717798023616,
2.0963903150357006,
-1.7005343302153126
],
[
3.033771779802362,
2.0963903150357,
1.7005343297846878
],
... | [
[
5.976553084187719,
0,
-3.248058706340482
],
[
-3.8630480889024725,
5.590374173428535,
-0.30601990789320305
],
[
0,
0,
6.80213732
]
] | [
47,
47,
47,
47,
47,
47,
47,
47,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.400582 | 0.1526 | 0.044544 | 88 | 88 | [
"Ag",
"O"
] |
mp-665747 | mp-665747 | EuAg | # generated using pymatgen
data_EuAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77674900
_cell_length_b 6.23964500
_cell_length_c 7.99767100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu... | # generated using pymatgen
data_EuAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77674900
_cell_length_b 6.23964500
_cell_length_c 7.99767100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu... | [
[
3.5825617499999995,
5.411138697255,
6.569406924465001
],
[
1.1941872499999997,
2.291316197255,
5.427099575535
],
[
3.5825617499999995,
3.9483288027450003,
2.5705714244650006
],
[
1.19418725,
0.8285063027450001,
1.4282640755350002
],
[
1.194187249... | [
[
4.776749,
0,
2.92491518659016e-16
],
[
-3.8206806385328937e-16,
6.239645,
3.8206806385328937e-16
],
[
0,
0,
7.997671
]
] | [
63,
63,
63,
63,
47,
47,
47,
47
] | [
1,
1,
1
] | -0.304598 | 0 | 0 | 62 | 62 | [
"Ag",
"Eu"
] |
mp-1179802 | mp-1179802 | Rb | # generated using pymatgen
data_Rb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.97862400
_cell_length_b 9.41957321
_cell_length_c 9.98511146
_cell_angle_alpha 102.41519342
_cell_angle_beta 114.10799510
_cell_angle_gamma 92.53735294
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb... | # generated using pymatgen
data_Rb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.97862400
_cell_length_b 9.41957321
_cell_length_c 9.98511146
_cell_angle_alpha 102.41519342
_cell_angle_beta 114.10799510
_cell_angle_gamma 92.53735294
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb... | [
[
2.1025517170987023,
7.229346277801574,
-0.6977326287251552
],
[
6.870480463679831,
7.4678256379818,
2.5738742059925346
],
[
6.51376054415652,
5.456276389391841,
-1.8061832136134404
],
[
5.988421885018294,
2.7238758981161912,
4.026062393467521
],
[
... | [
[
8.195483181008028,
0,
-3.667389311648075
],
[
-1.3630941791863298,
9.097751504224073,
-2.0251546322704828
],
[
0,
0,
9.98511146
]
] | [
37,
37,
37,
37,
37,
37,
37,
37
] | [
1,
1,
1
] | 0.053649 | 0 | 0.053649 | 1 | 1 | [
"Rb"
] |
mp-867850 | mp-867850 | ScMnRh2 | # generated using pymatgen
data_ScMnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44333032
_cell_length_b 4.44333032
_cell_length_c 4.44333032
_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_ScMnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28381800
_cell_length_b 6.28381800
_cell_length_c 6.28381800
_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
],
[
2.565357956350426,
1.8139820071062498,
4.443330319999999
],
[
3.848036934525639,
2.7209730106593746,
6.66499548
],
[
1.282678978175213,
0.9069910035531249,
2.2216651600000006
]
] | [
[
3.8480369345256396,
0,
2.2216651599999997
],
[
1.2826789781752124,
3.6279640142124996,
2.2216651599999997
],
[
0,
0,
4.44333032
]
] | [
21,
25,
45,
45
] | [
1,
1,
1
] | -0.620035 | 0 | 0 | 225 | 225 | [
"Sc",
"Mn",
"Rh"
] |
mp-752834 | mp-752834 | LiCr(CO3)2 | # generated using pymatgen
data_LiCr(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02398976
_cell_length_b 6.59562087
_cell_length_c 7.83243302
_cell_angle_alpha 90.00204705
_cell_angle_beta 89.99364732
_cell_angle_gamma 65.69496974
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LiCr(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02398976
_cell_length_b 7.83243302
_cell_length_c 6.43935031
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.01536971
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.6744136689297555,
3.709101367118069,
7.4229960919342295
],
[
3.8118371935232758,
5.306400913963701,
3.5068578741221192
],
[
1.151308263062423,
2.946613963012086,
3.885927583773331
],
[
5.027253721641314,
0.05948517399590699,
7.802598055732942
],
[
... | [
[
5.023989729119278,
0,
0.0005570357795018367
],
[
2.3092692477639716,
6.011032133782032,
0.000792682555125575
],
[
0,
0,
7.83243302
]
] | [
3,
3,
24,
24,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.022043 | 3.106 | 0.071973 | 4 | 4 | [
"C",
"Cr",
"Li",
"O"
] |
mp-755360 | mp-755360 | Na2CoO3 | # generated using pymatgen
data_Na2CoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18784934
_cell_length_b 5.18784934
_cell_length_c 5.64523931
_cell_angle_alpha 80.68699133
_cell_angle_beta 80.68699133
_cell_angle_gamma 119.83668880
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na2CoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20065000
_cell_length_b 8.97821601
_cell_length_c 5.64523931
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.83592081
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.5118170841119003,
3.6354787500566843,
1.9830810115300836
],
[
3.8780256936329014,
0.6805977941849131,
1.9830810115300836
],
[
1.1831043047605005,
2.1580382721207987,
1.9830810115300836
],
[
0,
0,
0
],
[
2.5267821534004713,
1.42139190793236... | [
[
5.119468296674872,
0,
-0.8395386434699164
],
[
-2.7532596871538706,
4.316076544241597,
-0.8395386434699164
],
[
0,
0,
5.64523931
]
] | [
11,
11,
11,
11,
27,
27,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.48928 | 0.8289 | 0.036015 | 12 | 12 | [
"Co",
"Na",
"O"
] |
mp-1094171 | mp-1094171 | La3Mg | # generated using pymatgen
data_La3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35050728
_cell_length_b 6.35050728
_cell_length_c 6.35050728
_cell_angle_alpha 133.22908903
_cell_angle_beta 133.22908903
_cell_angle_gamma 68.29460587
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04122200
_cell_length_b 5.04122200
_cell_length_c 10.51132400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8809167449139512,
2.2727442284522685,
-2.0009361577693863
],
[
0.5078186687684574,
3.409116342678403,
1.174317482305757
],
[
3.254014821059446,
1.1363721142261345,
1.17431748215547
],
[
0,
0,
0
]
] | [
[
4.62711289720494,
0,
-2.000936157919673
],
[
-0.8652794073770368,
4.545488456904537,
-2.0009361576191
],
[
0,
0,
6.35050728
]
] | [
57,
57,
57,
12
] | [
1,
1,
1
] | -0.013893 | 0 | 0.041173 | 139 | 139 | [
"La",
"Mg"
] |
mp-15222 | mp-15222 | Rb2NbCuSe4 | # generated using pymatgen
data_Rb2NbCuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.46854400
_cell_length_b 12.91482560
_cell_length_c 7.70575853
_cell_angle_alpha 85.14867078
_cell_angle_beta 62.79998488
_cell_angle_gamma 32.05134435
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Rb2NbCuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80218400
_cell_length_b 14.27758800
_cell_length_c 25.16953600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.64315274205091,
0,
5.687925243787147
],
[
1.0107477998812044,
0,
8.530260562598043
],
[
4.64315274457707,
3.5693969999330744,
12.145338050562064
],
[
6.664648344339478,
3.5693969999330744,
3.3762079605472897
],
[
5.653900544458274,
3.569396... | [
[
5.6539005419321136,
0,
1.3033601987797594
],
[
2.8269502760183776,
7.138793999866149,
0.6516801053342824
],
[
0,
0,
12.91482560760543
]
] | [
37,
37,
37,
37,
41,
41,
29,
29,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.192567 | 1.6572 | 0 | 70 | 70 | [
"Cu",
"Nb",
"Rb",
"Se"
] |
mp-981396 | mp-981396 | Y(BIr)4 | # generated using pymatgen
data_Y(BIr)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63940700
_cell_length_b 7.63940700
_cell_length_c 3.99717300
_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_Y(BIr)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63940700
_cell_length_b 7.63940700
_cell_length_c 3.99717300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.9985864999999998,
3.8197034999999997,
3.8197035
],
[
3.552519481134001,
2.6114014130309995,
5.949837550845
],
[
3.5525194811340004,
5.028005586969,
1.6895694491550004
],
[
0.4446535188659996,
5.949837550844999,
5.0280055869... | [
[
3.997173,
0,
2.4475625600441117e-16
],
[
-4.677787664966943e-16,
7.639407,
4.677787664966943e-16
],
[
0,
0,
7.639407
]
] | [
39,
39,
5,
5,
5,
5,
5,
5,
5,
5,
77,
77,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.561193 | 0 | 0 | 86 | 86 | [
"B",
"Ir",
"Y"
] |
mp-5671 | mp-5671 | Sr(CoP)2 | # generated using pymatgen
data_Sr(CoP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39095888
_cell_length_b 6.39095888
_cell_length_c 6.39095888
_cell_angle_alpha 145.51026985
_cell_angle_beta 145.51026985
_cell_angle_gamma 49.57475343
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sr(CoP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78927600
_cell_length_b 3.78927600
_cell_length_c 11.60431801
_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
],
[
2.627026094188228,
0.900524070573286,
2.0721258957880675
],
[
0.6432085866284663,
2.701572211719858,
2.072125895708741
],
[
2.129092829415071,
2.3451519887795156,
0.46801109809934
],
[
1.1411418514016238,
1.256944293513628,
3... | [
[
3.6189348479681094,
0,
-1.123353544172269
],
[
-0.3487001671514147,
3.602096282293144,
-1.1233535443309224
],
[
0,
0,
6.39095888
]
] | [
38,
27,
27,
15,
15
] | [
1,
1,
1
] | -0.834243 | 0 | 0 | 139 | 139 | [
"Sr",
"Co",
"P"
] |
mp-1186021 | mp-1186021 | Na2HgAu | # generated using pymatgen
data_Na2HgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14396071
_cell_length_b 5.14396071
_cell_length_c 5.14396071
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000909
_cell_angle_gamma 59.99999091
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na2HgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27465900
_cell_length_b 7.27465900
_cell_length_c 7.27465900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.454801365009131,
3.1500200376380185,
7.715939474798802
],
[
1.4849337883363767,
1.0500066792126719,
2.571979824932934
],
[
0,
0,
0
],
[
2.969867576672754,
2.100013358425345,
5.143959649865868
]
] | [
[
4.454800854951917,
0,
2.5719800016219745
],
[
1.484934298393591,
4.200026716850691,
2.5719792948658107
],
[
0,
0,
5.14396000324395
]
] | [
11,
11,
80,
79
] | [
1,
1,
1
] | -0.276421 | 0 | 0.013648 | 225 | 225 | [
"Au",
"Hg",
"Na"
] |
mp-1184978 | mp-1184978 | Li2InHg | # generated using pymatgen
data_Li2InHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72817839
_cell_length_b 4.72817839
_cell_length_c 4.72817839
_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_Li2InHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68665400
_cell_length_b 6.68665400
_cell_length_c 6.68665400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.094722599364607,
2.8954061170885197,
7.092267585
],
[
1.3649075331215355,
0.9651353723628399,
2.3640891949999987
],
[
0,
0,
0
],
[
2.7298150662430714,
1.9302707447256802,
4.72817839
]
] | [
[
4.094722599364607,
0,
2.3640891950000005
],
[
1.3649075331215355,
3.8605414894513594,
2.364089195
],
[
0,
0,
4.728178389999999
]
] | [
3,
3,
49,
80
] | [
1,
1,
1
] | -0.321478 | 0 | 0 | 225 | 225 | [
"Hg",
"In",
"Li"
] |
mp-1224918 | mp-1224918 | GdHoAl6 | # generated using pymatgen
data_GdHoAl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11133134
_cell_length_b 6.11133134
_cell_length_c 9.63886700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999285
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdHoAl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11133134
_cell_length_b 6.11133134
_cell_length_c 9.63886700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0556660002325438,
1.764189333574711,
2.409716750000001
],
[
3.0429969658630273e-16,
3.528378667149422,
7.22915025
],
[
0,
0,
0
],
[
0,
0,
4.8194335
],
[
-1.363609286599773,
4.3156552140144715,
2.4097167500000003
],
[
1.363609286... | [
[
6.111332000465085,
0,
1.7311994582537888e-15
],
[
-3.055666000232542,
5.292568000724134,
3.7421111820299524e-16
],
[
0,
0,
9.638867
]
] | [
64,
64,
67,
67,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.42219 | 0 | 0.006676 | 194 | 194 | [
"Al",
"Gd",
"Ho"
] |
mp-569523 | mp-569523 | Y2InNi2 | # generated using pymatgen
data_Y2InNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39432087
_cell_length_b 7.39432087
_cell_length_c 3.64037100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 148.78369157
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y2InNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97898600
_cell_length_b 14.24330000
_cell_length_c 3.64037100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8201855000000005,
2.443018517676553,
1.350782945232864
],
[
1.8201855000000002,
1.38923952902637,
4.972964313473659
],
[
0,
0,
0
],
[
1.2296147281626934e-16,
0.7646274545103537,
2.73708382531204
],
[
3.6403710000000005,
3.067630592192569,
... | [
[
3.640371,
0,
2.2290843464294247e-16
],
[
6.162740964308516e-16,
3.8322580467029232,
-1.070573611293478
],
[
0,
0,
7.3943208700000005
]
] | [
39,
39,
49,
28,
28
] | [
1,
1,
1
] | -0.519775 | 0 | 0 | 65 | 65 | [
"Y",
"In",
"Ni"
] |
mp-20616 | mp-20616 | CeNiGe | # generated using pymatgen
data_CeNiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30563900
_cell_length_b 7.20207000
_cell_length_c 7.20830500
_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_CeNiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30563900
_cell_length_b 7.20207000
_cell_length_c 7.20830500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.22922925,
3.6860554363499998,
2.0944523091050007
],
[
1.0764097499999998,
3.5160145636499998,
5.113852690895
],
[
1.0764097499999996,
7.11704956365,
5.698604809105
],
[
3.2292292500000004,
0.08502043634999999,
1.509700190895
],
[
1.076409749999... | [
[
4.305639,
0,
2.6364435098170055e-16
],
[
-4.409995986367589e-16,
7.20207,
4.409995986367589e-16
],
[
0,
0,
7.208305
]
] | [
58,
58,
58,
58,
28,
28,
28,
28,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.739095 | 0 | 0 | 62 | 62 | [
"Ce",
"Ge",
"Ni"
] |
mp-1246810 | mp-1246810 | Ba3MoN3 | # generated using pymatgen
data_Ba3MoN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50235100
_cell_length_b 8.50237083
_cell_length_c 5.63469800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99961091
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ba3MoN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50236092
_cell_length_b 8.50236092
_cell_length_c 5.63469800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.2260235,
0.6542422280438651,
5.830282913548295
],
[
4.226023500000001,
1.9869518780525421,
1.9026698827585915
],
[
4.226023500000002,
4.722049904536148,
5.020598796185675
],
[
1.4086745000000034,
6.7090385989928265,
-1.5791574167657203
],
[
1.4... | [
[
5.634698,
0,
3.4502574349309964e-16
],
[
2.8190826495801615e-15,
7.36328082703669,
-4.251245333217424
],
[
0,
0,
8.50237083
]
] | [
56,
56,
56,
56,
56,
56,
42,
42,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.851711 | 0.2958 | 0.024933 | 176 | 176 | [
"Ba",
"Mo",
"N"
] |
mp-2945 | mp-2945 | Yb(Mo3S4)2 | # generated using pymatgen
data_Yb(Mo3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53371455
_cell_length_b 6.53371455
_cell_length_c 6.53371466
_cell_angle_alpha 89.42893731
_cell_angle_beta 89.42893731
_cell_angle_gamma 89.42894149
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Yb(Mo3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.19390586
_cell_length_b 9.19390586
_cell_length_c 11.42895989
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
2.746531532314764,
1.4596515877125849,
3.6976624609562383
],
[
2.9152025603617644,
3.801078421906787,
5.140490294112119
],
[
5.102065357699136,
2.8775503129564624,
3.8807056017775947
],
[
1.4957983168677584,
3.655521580128847,
... | [
[
6.533390024464995,
0,
0.06511995932877389
],
[
0.0644736501018981,
6.5330718930853084,
0.06511995932877389
],
[
0,
0,
6.53371466
]
] | [
70,
42,
42,
42,
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.157119 | 0 | 0.017107 | 148 | 148 | [
"Mo",
"S",
"Yb"
] |
mp-865081 | mp-865081 | NaAcTe2 | # generated using pymatgen
data_NaAcTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68264243
_cell_length_b 5.68264243
_cell_length_c 5.68264243
_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_NaAcTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03646999
_cell_length_b 8.03646999
_cell_length_c 8.03646999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.280875136668888,
2.319929057364912,
5.68264243
],
[
4.9213127050033325,
3.4798935860473676,
8.523963644999998
],
[
1.6404375683344443,
1.1599645286824554,
2.841321215
]
] | [
[
4.921312705003333,
0,
2.8413212150000002
],
[
1.6404375683344443,
4.639858114729823,
2.841321215
],
[
0,
0,
5.682642429999999
]
] | [
11,
89,
52,
52
] | [
1,
1,
1
] | -1.469217 | 0.9204 | 0 | 225 | 225 | [
"Na",
"Ac",
"Te"
] |
mp-1209965 | mp-1209965 | NbSI | # generated using pymatgen
data_NbSI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66364592
_cell_length_b 7.66364592
_cell_length_c 7.66364592
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb... | # generated using pymatgen
data_NbSI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.83803200
_cell_length_b 10.83803200
_cell_length_c 10.83803200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7200575243458538,
4.084873348592588,
7.66364592
],
[
4.424608034885979,
0.26006133646366714,
7.663645919999999
],
[
5.776883290156038,
4.084873348592588,
10.005855367945918
],
[
5.776883290156038,
4.084873348592588,
5.32143647205408
],
[
4.4402... | [
[
6.636912052328966,
0,
3.831822959999999
],
[
2.2123040174429867,
6.257340691120716,
3.8318229600000002
],
[
0,
0,
7.663645919999999
]
] | [
41,
41,
41,
41,
16,
16,
16,
16,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.138435 | 0 | 0.011185 | 216 | 216 | [
"I",
"Nb",
"S"
] |
mp-1183310 | mp-1183310 | BaEuO3 | # generated using pymatgen
data_BaEuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43727800
_cell_length_b 4.43727800
_cell_length_c 4.43727800
_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_BaEuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43727800
_cell_length_b 4.43727800
_cell_length_c 4.43727800
_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
],
[
2.218639,
2.218639,
2.2186390000000005
],
[
2.218639,
2.218639,
2.717049149813485e-16
],
[
2.218639,
0,
2.218639
],
[
-1.3585245749067424e-16,
2.218639,
2.218639
]
] | [
[
4.437278,
0,
2.717049149813485e-16
],
[
-2.717049149813485e-16,
4.437278,
2.717049149813485e-16
],
[
0,
0,
4.437278
]
] | [
56,
63,
8,
8,
8
] | [
1,
1,
1
] | -2.772504 | 0 | 0.035309 | 221 | 221 | [
"Ba",
"Eu",
"O"
] |
mp-1079629 | mp-1079629 | Mg(BC)2 | # generated using pymatgen
data_Mg(BC)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.77525800
_cell_length_b 4.62835900
_cell_length_c 7.25337100
_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_Mg(BC)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.77525800
_cell_length_b 4.62835900
_cell_length_c 7.25337100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3876289999999998,
2.3141795,
3.6266855000000002
],
[
0,
0,
0
],
[
1.3876289999999998,
4.094500931144999,
5.292806578813
],
[
1.387629,
0.533858068855,
1.9605644211870001
],
[
-1.7439200462748427e-16,
2.848037568855,
1.666121078813
],
... | [
[
2.775258,
0,
1.6993554132540425e-16
],
[
-2.834052517327422e-16,
4.628359,
2.834052517327422e-16
],
[
0,
0,
7.253371
]
] | [
12,
12,
5,
5,
5,
5,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.137134 | 1.6168 | 0.010023 | 58 | 58 | [
"B",
"C",
"Mg"
] |
mp-1218874 | mp-1218874 | Sr12Sn4N3 | # generated using pymatgen
data_Sr12Sn4N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28894100
_cell_length_b 5.28894100
_cell_length_c 21.07886000
_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_Sr12Sn4N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28894100
_cell_length_b 5.28894100
_cell_length_c 21.07886000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.6444705,
2.6444705,
18.25604230538
],
[
2.6444705,
2.6444705,
2.8228176946200003
],
[
2.6444705,
2.6444705,
7.928602400399999
],
[
2.6444705,
2.6444705,
13.1502575996
],
[
2.6444705,
0,
1.6192711666323005e-16
],
[
2.6444705,
... | [
[
5.288941,
0,
3.238542333264601e-16
],
[
-3.238542333264601e-16,
5.288941,
3.238542333264601e-16
],
[
0,
0,
21.07886
]
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
50,
50,
50,
50,
7,
7,
7
] | [
1,
1,
1
] | -0.669102 | 0 | 0 | 123 | 123 | [
"N",
"Sn",
"Sr"
] |
mp-758229 | mp-758229 | TiCu3O4 | # generated using pymatgen
data_TiCu3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.55185700
_cell_length_b 3.08972300
_cell_length_c 5.90079345
_cell_angle_alpha 62.97061804
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiCu3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08972300
_cell_length_b 11.55185700
_cell_length_c 5.90079345
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.02938196
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.340799999123284,
2.6281354982652108,
5.7759285
],
[
0,
0,
0
],
[
1.340799999123284,
2.6281354982652108,
2.5600673519217627e-16
],
[
1.2687745890581412,
4.346247542630113,
2.8742521957410005
],
[
1.412825409188427,
0.9100234539003087,
8.... | [
[
3.0897230000000007,
0,
1.8919096911009792e-16
],
[
-0.4081230017534328,
5.2562709965304215,
3.2282250127425464e-16
],
[
0,
0,
11.551857
]
] | [
22,
22,
29,
29,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.719661 | 0 | 0.070833 | 14 | 14 | [
"Cu",
"O",
"Ti"
] |
mp-675199 | mp-675199 | NaPrS2 | # generated using pymatgen
data_NaPrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28293944
_cell_length_b 7.28293944
_cell_length_c 7.28293944
_cell_angle_alpha 133.47396199
_cell_angle_beta 133.47396199
_cell_angle_gamma 67.91079332
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaPrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75283200
_cell_length_b 5.75283200
_cell_length_c 12.08199800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.5886979805326595,
3.895566285576288,
1.369373661094166
],
[
2.154177098343403,
2.597044190384192,
5.010843381146363
],
[
0,
0,
0
],
[
3.719656216154146,
1.298522095192096,
1.3693736611985599
],
[
3.2883341072044185,
3.9643671802679457,
... | [
[
5.28513533396489,
0,
-2.2720960587492427
],
[
-0.9767811372780837,
5.194088380768385,
-2.2720960589580304
],
[
0,
0,
7.28293944
]
] | [
11,
11,
59,
59,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.017991 | 2.1515 | 0.008816 | 141 | 141 | [
"Na",
"Pr",
"S"
] |
mp-8039 | mp-8039 | AlF3 | # generated using pymatgen
data_AlF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63982900
_cell_length_b 3.63982900
_cell_length_c 3.63982900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al... | # generated using pymatgen
data_AlF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63982900
_cell_length_b 3.63982900
_cell_length_c 3.63982900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al... | [
[
0,
0,
0
],
[
0,
0,
1.8199145
],
[
-1.1143762335734278e-16,
1.8199145,
1.1143762335734278e-16
],
[
1.8199145,
0,
1.1143762335734278e-16
]
] | [
[
3.639829,
0,
2.2287524671468557e-16
],
[
-2.2287524671468557e-16,
3.639829,
2.2287524671468557e-16
],
[
0,
0,
3.639829
]
] | [
13,
9,
9,
9
] | [
1,
1,
1
] | -3.869712 | 7.6926 | 0.000658 | 221 | 221 | [
"Al",
"F"
] |
mp-556519 | mp-556519 | CeB2ClO4 | # generated using pymatgen
data_CeB2ClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25072900
_cell_length_b 6.65973084
_cell_length_c 8.20377083
_cell_angle_alpha 98.04659574
_cell_angle_beta 89.05973321
_cell_angle_gamma 107.58685812
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CeB2ClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25072900
_cell_length_b 6.65973084
_cell_length_c 8.20377083
_cell_angle_alpha 98.04659574
_cell_angle_beta 89.05973321
_cell_angle_gamma 107.58685812
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.317617838918905,
6.066043359039178,
7.344135462135877
],
[
0.9297560007228874,
0.21839035603245427,
1.8616082905224633
],
[
3.5221894598169023,
3.535810941110752,
7.170092806655644
],
[
1.4053197497149295,
2.1947190707481816,
7.321957347377797
],
[... | [
[
4.2501566250678104,
0,
0.06975452553918293
],
[
1.9972172145739826,
6.284433715071632,
0.932218397119157
],
[
0,
0,
8.20377083
]
] | [
58,
58,
5,
5,
5,
5,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.061735 | 0.1961 | 0.019833 | 2 | 2 | [
"B",
"Ce",
"Cl",
"O"
] |
mp-1219797 | mp-1219797 | Ni6SnTe2 | # generated using pymatgen
data_Ni6SnTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.04631121
_cell_length_b 10.04631121
_cell_length_c 10.04631121
_cell_angle_alpha 158.22595711
_cell_angle_beta 158.22595711
_cell_angle_gamma 30.98434981
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ni6SnTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79495400
_cell_length_b 3.79495400
_cell_length_c 19.36259600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7982539073747505,
1.8660533320610602,
-0.6967058450107517
],
[
3.3223701855214887,
1.5140551383912917,
7.227584304365975
],
[
1.390115539810395,
3.376105063114197,
7.227584304087872
],
[
0.27347370272426713,
2.2173625672586814,
1.421863283281985
],
... | [
[
3.7266506017802956,
0,
-0.7167643704371114
],
[
-0.13785868964189163,
3.7240998494458113,
-0.7167643709933187
],
[
0,
0,
10.04631121
]
] | [
28,
28,
28,
28,
28,
28,
50,
52,
52
] | [
1,
1,
1
] | -0.273744 | 0 | 0 | 107 | 107 | [
"Ni",
"Sn",
"Te"
] |
mp-12365 | mp-12365 | KThCuS3 | # generated using pymatgen
data_KThCuS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35165578
_cell_length_b 7.35165578
_cell_length_c 10.58797400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 147.68718010
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_KThCuS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09135000
_cell_length_b 14.12261399
_cell_length_c 10.58797400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.0456749988207,
3.4501828439942326,
7.940980500000002
],
[
1.2699080900594065e-15,
3.6111241530713514,
2.6469935000000007
],
[
0,
0,
0
],
[
0,
0,
5.293987
],
[
2.5102300384120965e-15,
6.632134880397931,
7.940980500000002
],
[
2.0... | [
[
4.091349997641396,
0,
1.158985127776465e-15
],
[
-2.045674998820695,
7.061306997065583,
4.501590859705069e-16
],
[
0,
0,
10.587974
]
] | [
19,
19,
90,
90,
29,
29,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.723071 | 2.0372 | 0 | 63 | 63 | [
"Cu",
"K",
"S",
"Th"
] |
mp-1176638 | mp-1176638 | LiMnF4 | # generated using pymatgen
data_LiMnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32922800
_cell_length_b 7.37168240
_cell_length_c 5.28116114
_cell_angle_alpha 57.50157849
_cell_angle_beta 90.00000000
_cell_angle_gamma 68.80972416
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiMnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.54101080
_cell_length_b 5.32922800
_cell_length_c 5.28116114
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.22886793
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.828287713538209,
0.4683387336502762,
-1.040223523908898
],
[
0.8631120944916356,
4.346642027042212,
-2.291151894444432
],
[
0,
0,
3.1780062538166898
],
[
2.3456999040149222,
2.407490380346244,
1.5123185446400247
],
[
2.2418081574124145,
3.7... | [
[
5.165924395442808,
0,
-1.0972183589491027
],
[
-0.474524587412963,
4.814980760692488,
-2.2341570594042275
],
[
0,
0,
6.3560125076333795
]
] | [
3,
3,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.910999 | 1.9577 | 0.024608 | 15 | 15 | [
"F",
"Li",
"Mn"
] |
mp-20498 | mp-20498 | YbGeRh | # generated using pymatgen
data_YbGeRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39886700
_cell_length_b 7.10170000
_cell_length_c 7.20237800
_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_YbGeRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39886700
_cell_length_b 7.10170000
_cell_length_c 7.20237800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2991502500000003,
1.3287706801999999,
3.6646203430460007
],
[
1.0997167499999996,
5.7729293198,
3.5377576569540006
],
[
3.2991502500000003,
2.2220793198,
0.06343134304600034
],
[
1.0997167499999998,
4.8796206802,
7.138946656954
],
[
3.29915025,... | [
[
4.398867,
0,
2.69352919571246e-16
],
[
-4.348537086752379e-16,
7.1017,
4.348537086752379e-16
],
[
0,
0,
7.202378
]
] | [
70,
70,
70,
70,
32,
32,
32,
32,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.882566 | 0 | 0 | 62 | 62 | [
"Ge",
"Rh",
"Yb"
] |
mp-1222722 | mp-1222722 | Li(ZrS2)2 | # generated using pymatgen
data_Li(ZrS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64250000
_cell_length_b 6.29458900
_cell_length_c 6.59597366
_cell_angle_alpha 71.76194700
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li(ZrS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29458900
_cell_length_b 3.64250000
_cell_length_c 6.59597366
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.23805300
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.8303499340773658e-16,
2.9891882873522824,
2.31299137189566
],
[
0,
0,
0
],
[
1.8212499999999998,
2.9891882873522824,
-0.9849954581043401
],
[
1.8212499999999996,
1.4775856623211068,
1.134133381786044
],
[
-2.7340961961276693e-16,
4.4651179... | [
[
3.6425,
0,
2.2303879829471173e-16
],
[
-3.6606998681547315e-16,
5.978376574704565,
-1.9699909162086806
],
[
0,
0,
6.59597366
]
] | [
3,
40,
40,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.829532 | 0 | 0 | 10 | 10 | [
"Li",
"S",
"Zr"
] |
mp-755537 | mp-755537 | Y2HfO5 | # generated using pymatgen
data_Y2HfO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99640518
_cell_length_b 5.99640518
_cell_length_c 10.91027000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 139.79590514
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y2HfO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12184800
_cell_length_b 11.26223199
_cell_length_c 10.91027000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-6.921312493012956e-16,
1.5679392000169663,
4.73338790869
],
[
-6.921312493012956e-16,
1.5679392000169663,
0.7217470913100017
],
[
2.0609239986078167,
4.063176795475688,
10.188522908690002
],
[
2.0609239986078167,
4.063176795475688,
6.176882091310003
]... | [
[
4.121847997215633,
0,
1.1676245079208796e-15
],
[
-2.0609239986078167,
5.631115995492653,
3.6717392050388046e-16
],
[
0,
0,
10.91027
]
] | [
39,
39,
39,
39,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.988003 | 4.2493 | 0.001251 | 63 | 63 | [
"Hf",
"O",
"Y"
] |
mp-1018766 | mp-1018766 | Li3LaAs2 | # generated using pymatgen
data_Li3LaAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36581551
_cell_length_b 4.36581551
_cell_length_c 7.05234800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999259
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li3LaAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36581551
_cell_length_b 4.36581551
_cell_length_c 7.05234800
_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,
3.526174
],
[
-1.4126078086928e-16,
2.5206046658263865,
2.5082945084640005
],
[
2.1829079994902707,
1.2603023329131933,
4.544053491536001
],
[
0,
0,
0
],
[
-1.4126078086928e-16,
2.5206046658263865,
5.224301822572
],
[
2.1829... | [
[
4.365815998980542,
0,
1.2367350181099068e-15
],
[
-2.1829079994902716,
3.7809069987395802,
2.6732909949946846e-16
],
[
0,
0,
7.052348
]
] | [
3,
3,
3,
57,
33,
33
] | [
1,
1,
1
] | -1.023723 | 0.6105 | 0 | 164 | 164 | [
"As",
"La",
"Li"
] |
mp-676072 | mp-676072 | Ce2PbSe4 | # generated using pymatgen
data_Ce2PbSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86554565
_cell_length_b 7.86554565
_cell_length_c 7.86554565
_cell_angle_alpha 109.32796490
_cell_angle_beta 109.32796490
_cell_angle_gamma 109.75811359
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ce2PbSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.09840000
_cell_length_b 9.09840000
_cell_length_c 9.05016400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.417955432488152,
0.8020522932517652,
5.207063295507191
],
[
1.8848205349769713,
1.6459460505378876,
1.274290470585055
],
[
4.235739648296546,
4.0102614662588225,
-3.9054137966300764
],
[
0.9231781091242239,
6.374576881979758,
2.6306580254542693
],
... | [
[
7.422239735809952,
0,
-2.6032989968661995
],
[
-3.691392873367006,
6.416418346014116,
-2.65894765567558
],
[
0,
0,
7.86554565
]
] | [
58,
58,
58,
58,
82,
82,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.71008 | 0 | 0.022614 | 122 | 122 | [
"Ce",
"Pb",
"Se"
] |
mp-17119 | mp-17119 | SrCu3(SnO3)4 | # generated using pymatgen
data_SrCu3(SnO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75532551
_cell_length_b 6.75532551
_cell_length_c 6.75532551
_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_SrCu3(SnO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80037800
_cell_length_b 7.80037800
_cell_length_c 7.80037800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
3.1844909854466894,
5.772252939882384e-17,
2.2517751695008164
],
[
-1.5922454927233447,
2.7578500909080015,
2.251775170249591
],
[
1.5922454927233445,
2.7578500909080015,
-2.251775170249591
],
[
3.1844909854466894,
4.572307261531... | [
[
6.368981970893379,
0,
-2.2517751709983673
],
[
-3.18449098544669,
5.515700181816003,
-2.2517751695008164
],
[
0,
0,
6.75532551
]
] | [
38,
29,
29,
29,
50,
50,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.844003 | 0.6168 | 0.046689 | 204 | 204 | [
"Cu",
"O",
"Sn",
"Sr"
] |
mp-1007918 | mp-1007918 | DyAu | # generated using pymatgen
data_DyAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80745084
_cell_length_b 5.80745084
_cell_length_c 4.69760300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 142.70050090
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | # generated using pymatgen
data_DyAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71423800
_cell_length_b 11.00501600
_cell_length_c 4.69760300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | [
[
3.0300657743088037,
3.5232022499999998,
3.170412809172807
],
[
0.4891416828911337,
1.1744007500000002,
1.4492910917503987
],
[
2.067988358866941,
3.5232022499999998,
0.31984767325396196
],
[
1.451219098332995,
1.1744007500000002,
4.299856227669244
]
] | [
[
3.519207457199936,
0,
-1.187746939076795
],
[
7.554321783488916e-16,
4.697603,
2.876452238807502e-16
],
[
0,
0,
5.80745084
]
] | [
66,
66,
79,
79
] | [
1,
1,
1
] | -0.883615 | 0 | 0 | 63 | 63 | [
"Dy",
"Au"
] |
mvc-12753 | mvc-12753 | CaMn2F10 | # generated using pymatgen
data_CaMn2F10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55025002
_cell_length_b 5.55025002
_cell_length_c 7.40159824
_cell_angle_alpha 70.07457250
_cell_angle_beta 70.07457250
_cell_angle_gamma 71.92422072
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaMn2F10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.98480600
_cell_length_b 6.51877000
_cell_length_c 7.40159824
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.90063209
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.338428343515234,
2.349778783997501,
5.5923066244531165
],
[
0.025183048362581468,
0.012334462739173593,
1.8252678457045317
],
[
6.346515786343348,
5.068715871304687,
9.359343511694197
],
[
1.440069574643537,
4.7230505706946655,
9.293105744453117
],
... | [
[
5.217995270705748,
0,
1.8915075044531164
],
[
1.146090247697403,
5.090574799493713,
1.891507504453116
],
[
0,
0,
7.40159824
]
] | [
20,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.856643 | 1.7504 | 0.035209 | 5 | 5 | [
"Ca",
"F",
"Mn"
] |
mp-3456 | mp-3456 | Tb(CuSi)2 | # generated using pymatgen
data_Tb(CuSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72366735
_cell_length_b 5.72366735
_cell_length_c 5.72366735
_cell_angle_alpha 139.33529756
_cell_angle_beta 139.33529756
_cell_angle_gamma 58.86395911
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Tb(CuSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97755000
_cell_length_b 3.97755000
_cell_length_c 9.96993800
_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
],
[
2.6692585590304785,
0.9235982652013116,
1.479773621692346
],
[
0.5483349451118711,
2.7707947956039347,
1.4797736220310975
],
[
1.9884406096249305,
2.283097967647034,
-0.35752756322484947
],
[
1.2291528945174193,
1.411295093158212... | [
[
3.729720365989782,
0,
-1.3820600534770293
],
[
-0.5121268618474325,
3.6943930608052455,
-1.382060052799528
],
[
0,
0,
5.72366735
]
] | [
65,
29,
29,
14,
14
] | [
1,
1,
1
] | -0.572623 | 0 | 0 | 139 | 139 | [
"Cu",
"Si",
"Tb"
] |
mp-1104334 | mp-1104334 | Nb7Co6 | # generated using pymatgen
data_Nb7Co6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97604442
_cell_length_b 4.97604442
_cell_length_c 9.16826665
_cell_angle_alpha 74.25399834
_cell_angle_beta 74.25399834
_cell_angle_gamma 59.99999441
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nb7Co6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97604421
_cell_length_b 4.97604421
_cell_length_c 26.11955100
_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
],
[
5.82827162784684,
3.543413953983217,
6.833792603851034
],
[
1.1653298224620738,
0.7084855026618551,
5.03520508764758
],
[
4.5641641785006035,
2.7748746233957067,
2.148901848933826
],
[
2.4294372718083106,
1.4770248332493652,
... | [
[
4.78931425469081,
0,
1.350365520749307
],
[
2.2042871956181047,
4.251899456645072,
1.350365520749307
],
[
0,
0,
9.16826665
]
] | [
41,
41,
41,
41,
41,
41,
41,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.172827 | 0 | 0 | 166 | 166 | [
"Co",
"Nb"
] |
mp-1183637 | mp-1183637 | CaEuMg2 | # generated using pymatgen
data_CaEuMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84887475
_cell_length_b 5.84887475
_cell_length_c 5.84887475
_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_CaEuMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.27155800
_cell_length_b 8.27155800
_cell_length_c 8.27155800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.376849411368904,
2.387793117824755,
5.848874749999999
],
[
0,
0,
0
],
[
5.065274117053357,
3.581689676737133,
8.773312125
],
[
1.6884247056844508,
1.1938965589123787,
2.9244373749999992
]
] | [
[
5.065274117053359,
0,
2.9244373749999997
],
[
1.688424705684452,
4.77558623564951,
2.9244373749999997
],
[
0,
0,
5.84887475
]
] | [
20,
63,
12,
12
] | [
1,
1,
1
] | -0.050959 | 0 | 0.028603 | 225 | 225 | [
"Ca",
"Eu",
"Mg"
] |
mp-1186394 | mp-1186394 | PaBiAu2 | # generated using pymatgen
data_PaBiAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10692316
_cell_length_b 5.10692316
_cell_length_c 5.10692316
_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_PaBiAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22227999
_cell_length_b 7.22227999
_cell_length_c 7.22227999
_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
],
[
2.948483461156735,
2.0848926496003077,
5.10692316
],
[
1.4742417305783668,
1.0424463248001534,
2.5534615799999996
],
[
4.422725191735102,
3.1273389744004625,
7.66038474
]
] | [
[
4.422725191735101,
0,
2.5534615800000005
],
[
1.474241730578367,
4.169785299200617,
2.55346158
],
[
0,
0,
5.106923159999999
]
] | [
91,
83,
79,
79
] | [
1,
1,
1
] | -0.278551 | 0 | 0.016656 | 225 | 225 | [
"Au",
"Bi",
"Pa"
] |
mp-862926 | mp-862926 | LiPmAu2 | # generated using pymatgen
data_LiPmAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96710835
_cell_length_b 4.96710835
_cell_length_c 4.96710835
_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_LiPmAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02455199
_cell_length_b 7.02455199
_cell_length_c 7.02455199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.867761342966538,
2.02781349243628,
4.967108350000001
],
[
0,
0,
0
],
[
1.433880671483269,
1.0139067462181397,
2.483554175
],
[
4.301642014449807,
3.041720238654419,
7.450662525000001
]
] | [
[
4.301642014449807,
0,
2.4835541750000005
],
[
1.433880671483269,
4.055626984872559,
2.4835541750000005
],
[
0,
0,
4.96710835
]
] | [
3,
61,
79,
79
] | [
1,
1,
1
] | -0.676147 | 0 | 0 | 225 | 225 | [
"Li",
"Pm",
"Au"
] |
mp-867361 | mp-867361 | CeTlAu2 | # generated using pymatgen
data_CeTlAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11230707
_cell_length_b 5.11230707
_cell_length_c 5.11230707
_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_CeTlAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22989399
_cell_length_b 7.22989399
_cell_length_c 7.22989399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.951591863044527,
2.0870906216538208,
5.112307069999999
],
[
0,
0,
0
],
[
4.4273877945667905,
3.1306359324807307,
7.668460604999999
],
[
1.4757959315222637,
1.0435453108269102,
2.5561535350000004
]
] | [
[
4.4273877945667905,
0,
2.5561535349999995
],
[
1.4757959315222646,
4.174181243307641,
2.5561535349999995
],
[
0,
0,
5.11230707
]
] | [
58,
81,
79,
79
] | [
1,
1,
1
] | -0.52011 | 0 | 0 | 225 | 225 | [
"Ce",
"Tl",
"Au"
] |
mp-862561 | mp-862561 | ScSbRu2 | # generated using pymatgen
data_ScSbRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52249658
_cell_length_b 4.52249658
_cell_length_c 4.52249658
_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_ScSbRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39577600
_cell_length_b 6.39577600
_cell_length_c 6.39577600
_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
],
[
2.6110646178721617,
1.8463014974136691,
4.52249658
],
[
3.916596926808243,
2.769452246120502,
6.78374487
],
[
1.3055323089360813,
0.9231507487068346,
2.261248290000001
]
] | [
[
3.9165969268082432,
0,
2.2612482899999997
],
[
1.3055323089360804,
3.692602994827335,
2.2612482899999997
],
[
0,
0,
4.52249658
]
] | [
21,
51,
44,
44
] | [
1,
1,
1
] | -0.606909 | 0 | 0 | 225 | 225 | [
"Sc",
"Sb",
"Ru"
] |
mp-1080753 | mp-1080753 | NaPb2IO6 | # generated using pymatgen
data_NaPb2IO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85813361
_cell_length_b 5.85813361
_cell_length_c 5.85813361
_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_NaPb2IO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.28465200
_cell_length_b 8.28465200
_cell_length_c 8.28465200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3821950166822936,
2.3915730315913977,
5.8581336099999985
],
[
1.6910975083411468,
1.1957865157956988,
2.9290668049999997
],
[
5.073292525023441,
3.587359547387097,
8.787200414999997
],
[
0,
0,
0
],
[
5.215919688876933,
3.6882121821293063,
... | [
[
5.073292525023442,
0,
2.9290668049999997
],
[
1.6910975083411461,
4.783146063182797,
2.9290668049999993
],
[
0,
0,
5.858133609999999
]
] | [
11,
82,
82,
53,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.337382 | 2.6108 | 0.040496 | 225 | 225 | [
"I",
"Na",
"O",
"Pb"
] |
mp-1272749 | mp-1272749 | CoO2 | # generated using pymatgen
data_CoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.82253965
_cell_length_b 7.11076029
_cell_length_c 4.92880462
_cell_angle_alpha 96.64342046
_cell_angle_beta 90.01219883
_cell_angle_gamma 78.55540472
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co... | # generated using pymatgen
data_CoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.83134396
_cell_length_b 2.83134396
_cell_length_c 20.76207494
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3249432286575997,
2.4471867729853067,
0.565050997910985
],
[
0,
0,
0
],
[
1.1007720298329513,
3.967457506340515,
1.6704080325522235
],
[
2.542257572825682,
1.520148374016559,
1.6655651179626592
],
[
0.10762876801097494,
3.3742300663276006,
... | [
[
2.76636499965678,
0,
0.5603166644818512
],
[
-0.11647854234157985,
4.8943735459706135,
0.569785331340119
],
[
0,
0,
7.1108995843840805
]
] | [
27,
27,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.07419 | 0 | 0.006609 | 166 | 166 | [
"Co",
"O"
] |
mp-1102047 | mp-1102047 | LuCoSn | # generated using pymatgen
data_LuCoSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45035800
_cell_length_b 6.92237100
_cell_length_c 7.56071700
_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_LuCoSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45035800
_cell_length_b 6.92237100
_cell_length_c 7.56071700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1125894999999995,
6.831327976608,
2.2516193261850006
],
[
1.1125894999999997,
3.370142476608,
1.5287391738150005
],
[
3.3377684999999997,
0.091043023392,
5.309097673815001
],
[
3.3377684999999997,
3.5522285233920003,
6.031977826185001
],
[
1.11... | [
[
4.450358,
0,
2.725058339879908e-16
],
[
-4.2387297438302314e-16,
6.922371,
4.2387297438302314e-16
],
[
0,
0,
7.560717
]
] | [
71,
71,
71,
71,
27,
27,
27,
27,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.472286 | 0 | 0 | 62 | 62 | [
"Co",
"Lu",
"Sn"
] |
mp-29914 | mp-29914 | Er7(NiTe)2 | # generated using pymatgen
data_Er7(NiTe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.28476252
_cell_length_b 9.28476252
_cell_length_c 9.28476252
_cell_angle_alpha 156.20050317
_cell_angle_beta 118.34962350
_cell_angle_gamma 67.05708485
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Er7(NiTe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82903400
_cell_length_b 9.51540400
_cell_length_c 15.47975599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.0604763514193696,
1.4761419348199605,
8.79165124453418
],
[
1.5928702323405282,
7.09505812849946,
11.010649589871813
],
[
3.3054037021109055,
1.9898575187857104,
2.883928313735571
],
[
0.8203018339527347,
2.141940742777082,
5.39206663830093
],
[
... | [
[
3.7467476379722258,
0,
0.7895463849782517
],
[
1.027488275113027,
8.106349554468007,
4.4088751170880744
],
[
0,
0,
9.284762520553985
]
] | [
68,
68,
68,
68,
68,
68,
68,
28,
28,
52,
52
] | [
1,
1,
1
] | -0.744969 | 0 | 0 | 44 | 44 | [
"Er",
"Ni",
"Te"
] |
mp-569200 | mp-569200 | Eu(Al2Fe)4 | # generated using pymatgen
data_Eu(Al2Fe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69346821
_cell_length_b 6.69346821
_cell_length_c 6.69346821
_cell_angle_alpha 98.10954709
_cell_angle_beta 98.10954709
_cell_angle_gamma 135.87870572
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Eu(Al2Fe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.77295801
_cell_length_b 8.77295801
_cell_length_c 5.02797000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
3.1233851912948833,
4.090844064081422,
5.679784542726005
],
[
5.453313349193007,
2.1125740329409783,
6.624006639593529
],
[
5.184146068540025,
4.807500143158031,
7.288194045944323
],
[
2.8542179112617534,
1.3959179538643685,
... | [
[
4.659856315341232,
0,
1.8884441935506509
],
[
2.3299281569572017,
6.2034180970224,
0.9442220964862091
],
[
0,
0,
6.69346821
]
] | [
63,
13,
13,
13,
13,
13,
13,
13,
13,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.355987 | 0 | 0 | 139 | 139 | [
"Al",
"Eu",
"Fe"
] |
mp-2585 | mp-2585 | Sr5Sb3 | # generated using pymatgen
data_Sr5Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.59541016
_cell_length_b 9.59541016
_cell_length_c 7.46355200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000108
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sr5Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.59541016
_cell_length_b 9.59541016
_cell_length_c 7.46355200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
7.463552000000002,
5.539912578571129,
1.0442489418365582e-7
],
[
3.731776000000001,
2.7699562892855645,
4.797705132212449
],
[
1.0604967946554555e-15,
2.7699562892855645,
4.797705132212449
],
[
3.731776000000002,
5.539912578571129,
1.0442489373956661e-7
... | [
[
7.463552,
0,
4.570107533534914e-16
],
[
3.181490383966366e-15,
8.309868867856693,
-4.79770492336266
],
[
0,
0,
9.595410160000002
]
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -1.068876 | 0 | 0 | 193 | 193 | [
"Sb",
"Sr"
] |
mp-1184997 | mp-1184997 | KRbAu2 | # generated using pymatgen
data_KRbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81787095
_cell_length_b 5.81787095
_cell_length_c 5.81787095
_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_KRbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.22771200
_cell_length_b 8.22771200
_cell_length_c 8.22771200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.358949359093003,
2.3751358694768694,
5.817870949999999
],
[
0,
0,
0
],
[
5.038424038639504,
3.562703804215305,
8.726806425
],
[
1.6794746795465012,
1.1875679347384345,
2.9089354749999994
]
] | [
[
5.038424038639504,
0,
2.908935475
],
[
1.6794746795465016,
4.75027173895374,
2.908935475
],
[
0,
0,
5.817870949999999
]
] | [
19,
37,
79,
79
] | [
1,
1,
1
] | -0.270835 | 0.1902 | 0.009098 | 225 | 225 | [
"Au",
"K",
"Rb"
] |
mp-8017 | mp-8017 | AlCuTe2 | # generated using pymatgen
data_AlCuTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42081457
_cell_length_b 7.42081457
_cell_length_c 7.42081457
_cell_angle_alpha 131.59386835
_cell_angle_beta 131.59386835
_cell_angle_gamma 70.87122898
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_AlCuTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08465000
_cell_length_b 6.08465000
_cell_length_c 12.09247800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.5465128034040635,
4.076514644174228,
1.2158721302600664
],
[
2.214274600794294,
2.7176764294494853,
-2.4945351545220253
],
[
3.8820363981845247,
1.3588382147247426,
1.2158721306958813
],
[
0,
0,
0
],
[
1.0902290386924811,
4.8036941971077445... | [
[
5.5497981955747555,
0,
-2.4945351540862117
],
[
-1.121248993986167,
5.43535285889897,
-2.4945351549578416
],
[
0,
0,
7.42081457
]
] | [
13,
13,
29,
29,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.550502 | 1.6873 | 0 | 122 | 122 | [
"Al",
"Cu",
"Te"
] |
mp-1029903 | mp-1029903 | LiNbN2 | # generated using pymatgen
data_LiNbN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25263900
_cell_length_b 6.17384100
_cell_length_c 7.41939400
_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_LiNbN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25263900
_cell_length_b 6.17384100
_cell_length_c 7.41939400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.18947925,
3.558089523597,
4.500559884036
],
[
1.0631597499999998,
2.615751476403,
2.918834115964
],
[
1.0631597499999996,
5.702671976403001,
0.7908628840360004
],
[
3.18947925,
0.471169023597,
6.628531115964
],
[
3.18947925,
3.57946953498,
... | [
[
4.252639,
0,
2.6039903696396007e-16
],
[
-3.7803873095473474e-16,
6.173841,
3.7803873095473474e-16
],
[
0,
0,
7.419394
]
] | [
3,
3,
3,
3,
41,
41,
41,
41,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.075053 | 1.2059 | 0 | 62 | 62 | [
"Li",
"Nb",
"N"
] |
mp-768537 | mp-768537 | Cs3TlO3 | # generated using pymatgen
data_Cs3TlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54644273
_cell_length_b 7.54644273
_cell_length_c 7.53436923
_cell_angle_alpha 83.64222997
_cell_angle_beta 83.64222997
_cell_angle_gamma 114.57622699
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cs3TlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15642000
_cell_length_b 12.69913400
_cell_length_c 7.53436923
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.82423370
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.563605344862199,
4.280185149249864,
2.0874954169942397
],
[
-0.2336848985286093,
1.3266336142018476,
5.449141386057865
],
[
6.531171493026048,
5.432111949378717,
-1.875619841187317
],
[
3.4382480799880253,
1.7358486230943966,
4.385040651622622
],
[... | [
[
7.488031409808974,
0,
-0.8343292513660483
],
[
-1.1905448153115352,
6.7587455635805656,
-3.138591933763405
],
[
0,
0,
7.54644273
]
] | [
55,
55,
55,
55,
55,
55,
81,
81,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.348219 | 1.7624 | 0.010598 | 12 | 12 | [
"Cs",
"O",
"Tl"
] |
mp-628631 | mp-628631 | GdBi2IO4 | # generated using pymatgen
data_GdBi2IO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97401300
_cell_length_b 3.97401300
_cell_length_c 9.70676600
_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_GdBi2IO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97401300
_cell_length_b 3.97401300
_cell_length_c 9.70676600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.9870064999999997,
1.9870065,
7.200983770632
],
[
1.9870064999999997,
1.9870065,
2.505782229368
],
[
0,
0,
4.853383
],
[
1.9870065,
0,
1.4157221143340002
],
[
-1.2166905750549926e-16,
1.9870065,
1.41572211433... | [
[
3.974013,
0,
2.433381150109985e-16
],
[
-2.433381150109985e-16,
3.974013,
2.433381150109985e-16
],
[
0,
0,
9.706766
]
] | [
64,
83,
83,
53,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.297375 | 1.3482 | 0 | 123 | 123 | [
"Bi",
"Gd",
"I",
"O"
] |
mp-1114563 | mp-1114563 | Rb2LiBiI6 | # generated using pymatgen
data_Rb2LiBiI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.57594802
_cell_length_b 8.57594802
_cell_length_c 8.57594802
_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_Rb2LiBiI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.12822200
_cell_length_b 12.12822200
_cell_length_c 12.12822200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.4756629489516193,
1.7505580591359764,
4.287974010000002
],
[
7.426988846854857,
5.251674177407926,
12.863922030000001
],
[
4.951325897903239,
3.501116118271951,
8.575948020000002
],
[
0,
0,
0
],
[
3.7327996431033523,
5.224372473917641,
... | [
[
7.426988846854857,
0,
4.287974010000001
],
[
2.4756629489516193,
7.002232236543902,
4.287974010000001
],
[
0,
0,
8.57594802
]
] | [
37,
37,
3,
83,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.227152 | 2.0431 | 0.051356 | 225 | 225 | [
"Bi",
"I",
"Li",
"Rb"
] |
mp-1935 | mp-1935 | BaMg2 | # generated using pymatgen
data_BaMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66604225
_cell_length_b 6.66604225
_cell_length_c 10.58828900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000245
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66604225
_cell_length_b 6.66604225
_cell_length_c 10.58828900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.333021001572437,
1.924320667487104,
5.896459319765002
],
[
-1.4309310034338285e-15,
3.848641334974208,
0.6023148197650005
],
[
-1.4309310034338285e-15,
3.848641334974208,
4.691829680235001
],
[
3.333021001572437,
1.924320667487104,
9.985974180235
],
... | [
[
6.666042003144876,
0,
1.8883360131086276e-15
],
[
-3.3330210015724395,
5.772962002461312,
4.0817736522217606e-16
],
[
0,
0,
10.588289
]
] | [
56,
56,
56,
56,
12,
12,
12,
12,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.07199 | 0 | 0 | 194 | 194 | [
"Ba",
"Mg"
] |
mp-980202 | mp-980202 | TmGePd | # generated using pymatgen
data_TmGePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.24253972
_cell_length_b 11.24253972
_cell_length_c 11.24253972
_cell_angle_alpha 157.37408997
_cell_angle_beta 140.56808056
_cell_angle_gamma 45.93960901
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_TmGePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41085000
_cell_length_b 7.58551000
_cell_length_c 20.70225200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.052282884993337,
3.7962426718104894,
9.01331811772584
],
[
0.9951344646238872,
6.182055732707703,
4.974307770835846
],
[
2.782078232230311,
1.4410988659837858,
2.66403658894128
],
[
1.6753137229353434,
6.7790093498058335,
8.374271384321913
],
[
... | [
[
4.325148633123528,
0,
-0.8652670215899131
],
[
-0.5119461237684098,
7.122446602533391,
-2.559028626210368
],
[
0,
0,
11.24253972
]
] | [
69,
69,
69,
69,
69,
69,
32,
32,
32,
32,
32,
32,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.979164 | 0 | 0 | 44 | 44 | [
"Ge",
"Pd",
"Tm"
] |
mp-1247002 | mp-1247002 | ZrCrAgS4 | # generated using pymatgen
data_ZrCrAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.07546521
_cell_length_b 3.60434200
_cell_length_c 6.19287331
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.10753396
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_ZrCrAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19287331
_cell_length_b 3.60434200
_cell_length_c 12.74742226
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.99064921
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-3.7805777447721663e-16,
6.174152004323781,
9.51228957955132
],
[
1.8021709999999997,
3.113769488532358,
9.44823879699615
],
[
-5.6474011818347305e-18,
0.0922290604240614,
3.0773410794428093
],
[
1.8021709999999997,
3.0037447705279847,
3.2428350460730133... | [
[
3.604342,
0,
2.2070229466661846e-16
],
[
-3.791474442319392e-16,
6.191947661904092,
-0.10707000490706267
],
[
0,
0,
12.747422255938709
]
] | [
40,
40,
24,
24,
47,
47,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.159489 | 0 | 0.050638 | 11 | 11 | [
"Ag",
"Cr",
"S",
"Zr"
] |
mp-865905 | mp-865905 | YbPmRh2 | # generated using pymatgen
data_YbPmRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86680526
_cell_length_b 4.86680526
_cell_length_c 4.86680526
_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_YbPmRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88270200
_cell_length_b 6.88270200
_cell_length_c 6.88270200
_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
],
[
2.809851326954486,
1.9868649274155357,
4.86680526
],
[
4.214776990431728,
2.9802973911233037,
7.3002078899999985
],
[
1.404925663477243,
0.9934324637077678,
2.433402629999999
]
] | [
[
4.214776990431728,
0,
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],
[
1.404925663477243,
3.9737298548310713,
2.43340263
],
[
0,
0,
4.866805259999999
]
] | [
70,
61,
45,
45
] | [
1,
1,
1
] | -0.675821 | 0 | 0 | 225 | 225 | [
"Pm",
"Rh",
"Yb"
] |
mp-973586 | mp-973586 | Lu(AlC)3 | # generated using pymatgen
data_Lu(AlC)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40357129
_cell_length_b 3.40357129
_cell_length_c 17.13889700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998627
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Lu(AlC)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40357129
_cell_length_b 3.40357129
_cell_length_c 17.13889700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
0,
0,
8.5694485
],
[
1.7017859981696517,
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14.875671373355999
],
[
-1.1036135036588684e-17,
1.9650526645525004,
12.85417275
],
[
1.7017859981696517,
0.9825263322762503,
10.832674126644001
],
[
-1.103... | [
[
3.403571996339304,
0,
9.641534768102856e-16
],
[
-1.7017859981696524,
2.9475789968287507,
2.084086342984164e-16
],
[
0,
0,
17.138897
]
] | [
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71,
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13,
13,
13,
13,
13,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.339895 | 0.1749 | 0 | 194 | 194 | [
"Al",
"C",
"Lu"
] |
mp-556487 | mp-556487 | K2NaMoF6 | # generated using pymatgen
data_K2NaMoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15420063
_cell_length_b 6.15420063
_cell_length_c 6.15420063
_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_K2NaMoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.70335400
_cell_length_b 8.70335400
_cell_length_c 8.70335400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.329694085566198,
3.7686628295536924,
9.231300945000001
],
[
1.776564695188732,
1.256220943184563,
3.077100314999999
],
[
3.553129390377465,
2.512441886369128,
6.154200629999999
],
[
0,
0,
0
],
[
4.4749141949936995,
1.2088413140914145,
4... | [
[
5.329694085566198,
0,
3.0771003149999996
],
[
1.7765646951887322,
5.0248837727382565,
3.0771003150000005
],
[
0,
0,
6.15420063
]
] | [
19,
19,
11,
42,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.973619 | 3.9184 | 0 | 225 | 225 | [
"K",
"Na",
"Mo",
"F"
] |
mp-1224258 | mp-1224258 | HfTi | # generated using pymatgen
data_HfTi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09112544
_cell_length_b 3.09112544
_cell_length_c 4.85343000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998809
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_HfTi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09112544
_cell_length_b 3.09112544
_cell_length_c 4.85343000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
-6.72701896806602e-17,
1.784661997791512,
2.4267150000000006
],
[
1.545562998231554,
0.8923309988957562,
6.468554336140696e-16
]
] | [
[
3.091125996463108,
0,
8.756447285246304e-16
],
[
-1.5455629982315542,
2.6769929966872685,
1.8927684379294768e-16
],
[
0,
0,
4.85343
]
] | [
72,
22
] | [
1,
1,
1
] | 0.054811 | 0 | 0.054811 | 187 | 187 | [
"Hf",
"Ti"
] |
mp-1207905 | mp-1207905 | Y2Ge2Ru | # generated using pymatgen
data_Y2Ge2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83078656
_cell_length_b 5.83078656
_cell_length_c 10.19849438
_cell_angle_alpha 63.92278439
_cell_angle_beta 63.92278439
_cell_angle_gamma 43.47815765
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y2Ge2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.83220400
_cell_length_b 4.31921800
_cell_length_c 10.19849438
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.24473237
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.949056744863291,
1.394758439734548,
2.0539893934839415
],
[
2.268317384636314,
4.009710957667556,
9.061093518025725
],
[
5.555826073175285,
3.6417314453372422,
4.614193804872179
],
[
0.6615480563243195,
1.762737952064862,
6.500889106637489
],
[
... | [
[
4.200084048678676,
0,
1.0074413697024027
],
[
2.0172900808209286,
5.404469397402103,
0.8487185461872923
],
[
0,
0,
9.25892299561997
]
] | [
39,
39,
39,
39,
32,
32,
32,
32,
44,
44
] | [
1,
1,
1
] | -0.813029 | 0 | 0 | 12 | 12 | [
"Ge",
"Ru",
"Y"
] |
mp-583 | mp-583 | CoAs | # generated using pymatgen
data_CoAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46896200
_cell_length_b 5.31571800
_cell_length_c 5.82498600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co... | # generated using pymatgen
data_CoAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46896200
_cell_length_b 5.31571800
_cell_length_c 5.82498600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co... | [
[
2.6017215,
2.6528462779260003,
1.7613650916660004
],
[
2.6017214999999996,
5.310705277926,
1.1511279083340005
],
[
0.8672404999999999,
2.662871722074,
4.063620908334
],
[
0.8672405,
0.005012722074,
4.673858091666
],
[
2.6017214999999996,
4.25... | [
[
3.468962,
0,
2.1241266048319002e-16
],
[
-3.254938516934985e-16,
5.315718,
3.254938516934985e-16
],
[
0,
0,
5.824986
]
] | [
27,
27,
27,
27,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.300315 | 0 | 0 | 62 | 62 | [
"Co",
"As"
] |
mp-755715 | mp-755715 | TiV3O8 | # generated using pymatgen
data_TiV3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42869361
_cell_length_b 6.42873146
_cell_length_c 6.55069140
_cell_angle_alpha 74.03588615
_cell_angle_beta 105.96366763
_cell_angle_gamma 145.99427976
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiV3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.29542908
_cell_length_b 3.75976106
_cell_length_c 6.55069140
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.71447856
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.000013532474716787456,
3.63096554574843,
3.63397071193031
],
[
1.8802451880629913,
1.1967539968955303,
4.181615140369755
],
[
0.000004064617913197011,
4.7142053175554075,
0.5442733892095141
],
[
1.8798713569396777,
2.3453973691114323,
1.08357116668244... | [
[
3.759761059974972,
0,
0.00005854599000894598
],
[
-1.8799177163131295,
5.8879726691505745,
-1.7681276571621183
],
[
0,
0,
6.5506914
]
] | [
22,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.706424 | 0.5065 | 0.029191 | 8 | 8 | [
"O",
"Ti",
"V"
] |
mp-1211361 | mp-1211361 | MnAg2GeSe4 | # generated using pymatgen
data_MnAg2GeSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98199300
_cell_length_b 7.30894400
_cell_length_c 8.24455700
_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_MnAg2GeSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98199300
_cell_length_b 7.30894400
_cell_length_c 8.24455700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.5491565016899997,
2.5827323055040003,
3.754699000228807e-16
],
[
0.05816000168999971,
4.726211694496,
4.1222785
],
[
3.617189041482,
6.026304726384001,
6.216272309645001
],
[
0.1261925414819999,
1.2826392736160002,
6.150563190355
],
[
0.1261925... | [
[
6.981993,
0,
4.2752376895596133e-16
],
[
-4.475437437373626e-16,
7.308944,
4.475437437373626e-16
],
[
0,
0,
8.244557
]
] | [
25,
25,
47,
47,
47,
47,
32,
32,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.493688 | 0.0088 | 0 | 31 | 31 | [
"Ag",
"Ge",
"Mn",
"Se"
] |
mp-1189033 | mp-1189033 | Tb3Ru | # generated using pymatgen
data_Tb3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32769900
_cell_length_b 7.32054400
_cell_length_c 9.29980100
_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_Tb3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32769900
_cell_length_b 7.32054400
_cell_length_c 9.29980100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
2.0762572512779998,
4.943036284032,
0.6082441846040005
],
[
1.087592248722,
1.282764284032,
4.041656315396001
],
[
4.251441748722,
2.377507715968,
5.258144684604001
],
[
5.240106751278,
6.037779715968,
8.691556815396002
],
[
4.251441748722,
2... | [
[
6.327699,
0,
3.874598163158954e-16
],
[
-4.482540388808681e-16,
7.320544,
4.482540388808681e-16
],
[
0,
0,
9.299801
]
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.306317 | 0 | 0 | 62 | 62 | [
"Ru",
"Tb"
] |
mp-20341 | mp-20341 | U(MnGe)2 | # generated using pymatgen
data_U(MnGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94568813
_cell_length_b 5.94568813
_cell_length_c 5.94568813
_cell_angle_alpha 140.81074901
_cell_angle_beta 140.81074901
_cell_angle_gamma 56.62433598
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_U(MnGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98793000
_cell_length_b 3.98793000
_cell_length_c 10.46889001
_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
],
[
2.6987167033203128,
0.9316743896601276,
1.6354390956217684
],
[
0.5821808117850381,
2.7950231689803835,
1.6354390954794036
],
[
2.0338841448715645,
2.3102431704597497,
-0.23218198592192363
],
[
1.247013370233787,
1.41645438818076... | [
[
3.75698464908795,
0,
-1.3374049693070487
],
[
-0.4760871339825993,
3.7266975586405113,
-1.3374049695917778
],
[
0,
0,
5.945688129999999
]
] | [
92,
25,
25,
32,
32
] | [
1,
1,
1
] | -0.217482 | 0 | 0 | 139 | 139 | [
"Ge",
"Mn",
"U"
] |
mp-1079426 | mp-1079426 | Tl2SiHgSe4 | # generated using pymatgen
data_Tl2SiHgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73303615
_cell_length_b 6.73303615
_cell_length_c 6.73303564
_cell_angle_alpha 105.08067242
_cell_angle_beta 105.08067242
_cell_angle_gamma 118.66204045
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Tl2SiHgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.19010200
_cell_length_b 8.19010200
_cell_length_c 6.86873800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.592817345916081,
2.631444407534608,
0.7388272446419686
],
[
-0.5660958824104494,
5.262888815069216,
0.7388277542223376
],
[
0,
0,
0
],
[
1.3422404878352105,
2.631444407534608,
-1.7517937170452313
],
[
-1.0971606324802616,
1.914044244486078,... | [
[
6.501153716161741,
0,
-1.7517942266256006
],
[
-3.81667274049132,
5.262888815069216,
-1.7517932074648626
],
[
0,
0,
6.733036150000001
]
] | [
81,
81,
14,
80,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.627915 | 1.1696 | 0.02139 | 121 | 121 | [
"Hg",
"Se",
"Si",
"Tl"
] |
mvc-9927 | mvc-9927 | CaHoTi2O6 | # generated using pymatgen
data_CaHoTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36466100
_cell_length_b 5.57851700
_cell_length_c 7.69880100
_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_CaHoTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36466100
_cell_length_b 5.57851700
_cell_length_c 7.69880100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.621071436041,
1.101467024616,
2.279397405273255e-16
],
[
5.303401936041,
4.477049975384,
3.8494005000000002
],
[
0.09876340900999976,
3.825841793389,
2.4031275995174927e-16
],
[
2.78109390901,
1.7526752066109998,
3.8494005000000002
],
[
0.00201... | [
[
5.364661,
0,
3.2849074610803196e-16
],
[
-3.4158564940195477e-16,
5.578517,
3.4158564940195477e-16
],
[
0,
0,
7.698801
]
] | [
20,
20,
67,
67,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.622842 | 0 | 0.003728 | 31 | 31 | [
"Ca",
"Ho",
"O",
"Ti"
] |
mp-1246665 | mp-1246665 | LiCr2N3 | # generated using pymatgen
data_LiCr2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56374425
_cell_length_b 5.58915098
_cell_length_c 5.03390600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.15117155
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiCr2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58915098
_cell_length_b 9.62197458
_cell_length_c 5.03390600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4387563041960014,
3.1947727792411635,
1.85575905725554
],
[
4.9557093041960005,
1.638183792521113,
0.9515776615394786
],
[
2.4579807912100007,
1.6018737897974629,
4.6457598198724215
],
[
2.457980791210002,
4.829153034940299,
-0.910146334303924
],
[... | [
[
5.033906,
0,
3.082378435054328e-16
],
[
1.8503306253922348e-15,
4.832956571762276,
-2.7564075312049825
],
[
0,
0,
5.56374425
]
] | [
3,
3,
24,
24,
24,
24,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.663518 | 0 | 0.019794 | 36 | 36 | [
"Cr",
"Li",
"N"
] |
mp-1206982 | mp-1206982 | SbPb | # generated using pymatgen
data_SbPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49650616
_cell_length_b 4.49650616
_cell_length_c 4.49650616
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb... | # generated using pymatgen
data_SbPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35901999
_cell_length_b 6.35901999
_cell_length_c 6.35901999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb... | [
[
2.596059041888811,
1.8356909528802283,
4.496506159999999
],
[
0,
0,
0
]
] | [
[
3.894088562833216,
0,
2.2482530799999996
],
[
1.2980295209444046,
3.6713819057604593,
2.2482530799999996
],
[
0,
0,
4.49650616
]
] | [
51,
82
] | [
1,
1,
1
] | -0.014952 | 0 | 0 | 225 | 225 | [
"Pb",
"Sb"
] |
mp-1106289 | mp-1106289 | Ga7Pd3 | # generated using pymatgen
data_Ga7Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68710302
_cell_length_b 7.68710302
_cell_length_c 7.68710302
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ga7Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.87630200
_cell_length_b 8.87630200
_cell_length_c 8.87630200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9059337790293239,
4.707369999671455,
-1.2811838368086756
],
[
4.529668895146628,
1.5691233332238186,
1.2811838359566199
],
[
-1.512538440730771e-15,
3.138246666447637,
3.84355151
],
[
-0.9059337790293264,
4.707369999671455,
1.2811838368086765
],
[
... | [
[
7.247470232234605,
0,
-2.562367674469408
],
[
-3.623735116117303,
6.276493332895273,
-2.5623676727652964
],
[
0,
0,
7.68710302
]
] | [
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.445599 | 0 | 0 | 229 | 229 | [
"Ga",
"Pd"
] |
mp-1215579 | mp-1215579 | ZnPd4 | # generated using pymatgen
data_ZnPd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.07966188
_cell_length_b 11.07966188
_cell_length_c 11.07966189
_cell_angle_alpha 14.66148916
_cell_angle_beta 14.66148916
_cell_angle_gamma 14.66149136
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZnPd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.82745958
_cell_length_b 2.82745958
_cell_length_c 32.87623126
_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
],
[
2.5284962299197464,
1.475935928341578,
2.505005125804643
],
[
0.8416161262957365,
0.4912688672314005,
4.53767407329246
],
[
3.341699277989577,
1.9506194898516702,
7.263537623480142
],
[
1.654819174365567,
0.9659524287414926,
... | [
[
2.804348256427621,
0,
0.3607749033863026
],
[
1.3789671478576926,
2.4418883570830707,
0.3607749033863026
],
[
0,
0,
11.07966189
]
] | [
30,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.230506 | 0 | 0.046812 | 166 | 166 | [
"Pd",
"Zn"
] |
mp-25294 | mp-25294 | VP2O7 | # generated using pymatgen
data_VP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01617700
_cell_length_b 4.87133500
_cell_length_c 6.99101337
_cell_angle_alpha 73.92632626
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_VP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87133500
_cell_length_b 8.01617700
_cell_length_c 6.99101337
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.07367374
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.36661687315907693,
4.885461316507283,
8.001387153435001
],
[
3.3023278726227048,
1.8322486852765345,
3.993298653435001
],
[
1.9918408517331756,
6.022017236289083,
6.146243391210001
],
[
2.0108554515954675,
3.3005721489164315,
1.4516815576379996
],
... | [
[
4.871335,
0,
2.982832407662236e-16
],
[
-1.935624000536372,
6.717710001783817,
4.2807610731834255e-16
],
[
0,
0,
8.016177
]
] | [
23,
23,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.625433 | 1.5518 | 0.001825 | 4 | 4 | [
"O",
"P",
"V"
] |
mp-1521863 | mp-1521863 | BaSrCeVO6 | # generated using pymatgen
data_BaSrCeVO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91535425
_cell_length_b 5.90570280
_cell_length_c 8.40456022
_cell_angle_alpha 90.42366386
_cell_angle_beta 90.40979408
_cell_angle_gamma 90.96803934
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_BaSrCeVO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90570280
_cell_length_b 5.91535425
_cell_length_c 8.40456022
_cell_angle_alpha 90.40979408
_cell_angle_beta 90.42366386
_cell_angle_gamma 90.96803934
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.9895064465813648,
2.9841318571697,
6.352083615517712
],
[
2.8157813705486903,
2.930221462081131,
2.1384526845980294
],
[
0.04237621850767217,
5.914025664076946,
6.33245809055449
],
[
5.762911598622384,
0.00032765517388647677,
2.1580782095612525
],
... | [
[
5.905541350321004,
0,
0.043668313187302604
],
[
-0.10025353319094762,
5.914353319250831,
0.042307766928438593
],
[
0,
0,
8.40456022
]
] | [
56,
56,
38,
38,
58,
58,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.213601 | 1.229 | 0.054533 | 2 | 2 | [
"Ba",
"Ce",
"O",
"Sr",
"V"
] |
mp-2743 | mp-2743 | LiPd | # generated using pymatgen
data_LiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00247900
_cell_length_b 3.00247900
_cell_length_c 3.00247900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li... | # generated using pymatgen
data_LiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00247900
_cell_length_b 3.00247900
_cell_length_c 3.00247900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li... | [
[
0,
0,
0
],
[
1.5012395,
1.5012395,
1.5012395000000003
]
] | [
[
3.002479,
0,
1.838488148428573e-16
],
[
-1.838488148428573e-16,
3.002479,
1.838488148428573e-16
],
[
0,
0,
3.002479
]
] | [
3,
46
] | [
1,
1,
1
] | -0.420595 | 0 | 0.017112 | 221 | 221 | [
"Li",
"Pd"
] |
mp-1226950 | mp-1226950 | Cd2TeS | # generated using pymatgen
data_Cd2TeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44221745
_cell_length_b 4.44221745
_cell_length_c 7.26963500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999178
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cd2TeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44221745
_cell_length_b 4.44221745
_cell_length_c 7.26963500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
8.718130661121173e-16,
2.564715334338438,
3.8271575028300004
],
[
0,
0,
7.093310003075
],
[
0,
0,
2.689488703870001
],
[
8.718130661121173e-16,
2.564715334338438,
6.396079310225001
]
] | [
[
4.442218001924435,
0,
1.2583779440867489e-15
],
[
-2.221109000962217,
3.847073001507656,
2.7200736906295087e-16
],
[
0,
0,
7.269635
]
] | [
48,
48,
52,
16
] | [
1,
1,
1
] | -0.72481 | 0.0582 | 0.051758 | 156 | 156 | [
"Cd",
"S",
"Te"
] |
mp-31402 | mp-31402 | Sm2GeRh3 | # generated using pymatgen
data_Sm2GeRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17698245
_cell_length_b 5.17698245
_cell_length_c 5.17698180
_cell_angle_alpha 66.40802335
_cell_angle_beta 66.40802335
_cell_angle_gamma 66.40801019
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sm2GeRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67005632
_cell_length_b 5.67005632
_cell_length_c 12.03169505
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.7850574387870454,
0.585075372194691,
1.1995098870590113
],
[
5.315271556923962,
3.961282742939161,
8.121343063489292
],
[
3.0501644978555036,
2.2731790575669257,
4.660426475274151
],
[
2.3721419782298745,
7.029749186463647e-17,
3.624458687637075
],
... | [
[
4.744283956459749,
0,
2.0719355752741513
],
[
1.3560450392512582,
4.5463581151338515,
2.0719355752741513
],
[
0,
0,
5.1769818
]
] | [
62,
62,
32,
45,
45,
45
] | [
1,
1,
1
] | -0.835185 | 0 | 0 | 166 | 166 | [
"Sm",
"Ge",
"Rh"
] |
mp-540022 | mp-540022 | MnPO4 | # generated using pymatgen
data_MnPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08249200
_cell_length_b 5.19726110
_cell_length_c 6.20491670
_cell_angle_alpha 101.19094531
_cell_angle_beta 88.32564981
_cell_angle_gamma 107.06471652
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08249200
_cell_length_b 5.19726110
_cell_length_c 6.20491670
_cell_angle_alpha 101.19094531
_cell_angle_beta 88.32564981
_cell_angle_gamma 107.06471652
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.5724393138005635,
3.6074740383249577,
2.683852638007462
],
[
1.0041941232939304,
1.2664502296353397,
4.678249121865727
],
[
1.7446911718097535,
0.7469045244435756,
1.5290448256763667
],
[
4.831942265284741,
4.127019743516722,
5.833056934196822
],
[... | [
[
5.080321983040713,
0,
0.14850413697023718
],
[
1.4963114540537812,
4.873924267960297,
1.0086809229029523
],
[
0,
0,
6.2049167
]
] | [
25,
25,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.420575 | 0.495 | 0.021822 | 2 | 2 | [
"Mn",
"O",
"P"
] |
mp-27544 | mp-27544 | Cs3Bi2Br9 | # generated using pymatgen
data_Cs3Bi2Br9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.21598858
_cell_length_b 8.21598858
_cell_length_c 10.06980100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000471
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Cs3Bi2Br9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.21598858
_cell_length_b 8.21598858
_cell_length_c 10.06980100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.107993997545208,
2.3717516654438935,
6.704352668188002
],
[
2.532491845496488e-15,
4.743503330887787,
3.3654483318120008
],
[
0,
0,
0
],
[
4.107993997545208,
2.3717516654438935,
1.8780783053060024
],
[
2.532491845496488e-15,
4.7435033308877... | [
[
8.215987995090412,
0,
2.3273999784396784e-15
],
[
-4.107993997545205,
7.115254996331682,
5.030842058164103e-16
],
[
0,
0,
10.069801
]
] | [
55,
55,
55,
83,
83,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.606673 | 2.5988 | 0 | 164 | 164 | [
"Cs",
"Bi",
"Br"
] |
mp-861643 | mp-861643 | CaLaMg2 | # generated using pymatgen
data_CaLaMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60447461
_cell_length_b 5.60447461
_cell_length_c 5.60447461
_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_CaLaMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92592400
_cell_length_b 7.92592400
_cell_length_c 7.92592400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2357449247499224,
2.2880171784806254,
5.6044746100000005
],
[
0,
0,
0
],
[
4.853617387124883,
3.432025767720938,
8.406711915
],
[
1.6178724623749614,
1.1440085892403131,
2.8022373050000002
]
] | [
[
4.853617387124884,
0,
2.8022373050000007
],
[
1.6178724623749605,
4.576034356961251,
2.8022373050000002
],
[
0,
0,
5.60447461
]
] | [
20,
57,
12,
12
] | [
1,
1,
1
] | -0.109956 | 0 | 0 | 225 | 225 | [
"Ca",
"La",
"Mg"
] |
mp-1102035 | mp-1102035 | SmRe2 | # generated using pymatgen
data_SmRe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49025002
_cell_length_b 5.49025002
_cell_length_c 8.93066900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000028
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmRe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49025002
_cell_length_b 5.49025002
_cell_length_c 8.93066900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7451249983820865,
1.5848986657185424,
5.018705543247001
],
[
-1.4614328264870368e-15,
3.1697973314370853,
3.911963456753001
],
[
-1.4614328264870368e-15,
3.1697973314370853,
0.5533710432469997
],
[
2.7451249983820865,
1.5848986657185424,
8.377297956753... | [
[
5.490249996764174,
0,
1.5552612457239561e-15
],
[
-2.7451249983820873,
4.754695997155627,
3.3618085567558464e-16
],
[
0,
0,
8.930669
]
] | [
62,
62,
62,
62,
75,
75,
75,
75,
75,
75,
75,
75
] | [
1,
1,
1
] | -0.079427 | 0 | 0 | 194 | 194 | [
"Re",
"Sm"
] |
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