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-1214495 | mp-1214495 | Ba3TiO5 | # generated using pymatgen
data_Ba3TiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97121891
_cell_length_b 7.97121891
_cell_length_c 7.97121891
_cell_angle_alpha 124.54512528
_cell_angle_beta 124.54512528
_cell_angle_gamma 82.29282626
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba3TiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41747400
_cell_length_b 7.41747400
_cell_length_c 12.00514400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1879391232999106,
1.5775442263234836,
2.2600602892255277
],
[
3.5638173698997333,
4.732632678970451,
-1.1910380423234161
],
[
0.61311809780508,
2.010397121319026,
6.245665224080163
],
[
4.138638395394563,
4.299779783974907,
-5.176642977178052
],
[
... | [
[
6.56573231799256,
0,
-3.451098331368283
],
[
-1.8139758247929163,
6.3101769052939325,
-3.451098331729606
],
[
0,
0,
7.97121891
]
] | [
56,
56,
56,
56,
56,
56,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.263127 | 2.7948 | 0.008088 | 140 | 140 | [
"Ba",
"O",
"Ti"
] |
mp-1183089 | mp-1183089 | Ac2Mg | # generated using pymatgen
data_Ac2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55981667
_cell_length_b 7.55981667
_cell_length_c 8.16461090
_cell_angle_alpha 74.42735254
_cell_angle_beta 74.42735254
_cell_angle_gamma 31.25650950
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | # generated using pymatgen
data_Ac2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.56065800
_cell_length_b 4.07315000
_cell_length_c 8.16461090
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.18657010
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.329903711537103e-16,
2.0787391743776977,
4.051210796160473
],
[
2.0365750001851257,
4.912990694978264,
2.083891841578325
],
[
5.170007394815424e-16,
2.19434043603763,
0.03385548706074589
],
[
2.0365750001851257,
4.797389433318333,
6.101247150678051
]... | [
[
4.073150000370249,
0,
2.494085055200233e-16
],
[
-2.0365750001851226,
6.9917298693559635,
-2.0295082622612015
],
[
0,
0,
8.1646109
]
] | [
89,
89,
89,
89,
12,
12
] | [
1,
1,
1
] | -0.029814 | 0 | 0.020178 | 12 | 12 | [
"Ac",
"Mg"
] |
mp-7018 | mp-7018 | LaGaS2O | # generated using pymatgen
data_LaGaS2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59694600
_cell_length_b 5.81315500
_cell_length_c 11.55035100
_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_LaGaS2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59694600
_cell_length_b 5.81315500
_cell_length_c 11.55035100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3992364999999998,
4.93718229936,
7.023317979410999
],
[
4.1977095,
0.87597270064,
4.527033020589
],
[
4.1977095,
4.93718229936,
10.302208520589
],
[
1.3992365,
0.87597270064,
1.248142479411
],
[
1.3992364999999998,
2.788622771895,
9.663... | [
[
5.596946,
0,
3.427141001950291e-16
],
[
-3.559530831848716e-16,
5.813155,
3.559530831848716e-16
],
[
0,
0,
11.550351
]
] | [
57,
57,
57,
57,
31,
31,
31,
31,
16,
16,
16,
16,
16,
16,
16,
16,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.227694 | 1.9332 | 0.03371 | 57 | 57 | [
"Ga",
"La",
"O",
"S"
] |
mp-979423 | mp-979423 | YGa3 | # generated using pymatgen
data_YGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28364300
_cell_length_b 4.28364300
_cell_length_c 4.28364300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YG... | # generated using pymatgen
data_YGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28364300
_cell_length_b 4.28364300
_cell_length_c 4.28364300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YG... | [
[
0,
0,
0
],
[
-1.3114874221599913e-16,
2.1418215,
2.1418215
],
[
2.1418215,
0,
2.1418215
],
[
2.1418215,
2.1418215,
2.6229748443199826e-16
]
] | [
[
4.283643,
0,
2.6229748443199826e-16
],
[
-2.6229748443199826e-16,
4.283643,
2.6229748443199826e-16
],
[
0,
0,
4.283643
]
] | [
39,
31,
31,
31
] | [
1,
1,
1
] | -0.537745 | 0 | 0 | 221 | 221 | [
"Y",
"Ga"
] |
mvc-8064 | mvc-8064 | Ti(GeO3)2 | # generated using pymatgen
data_Ti(GeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76553306
_cell_length_b 6.76553306
_cell_length_c 5.59248181
_cell_angle_alpha 76.43664250
_cell_angle_beta 76.43664250
_cell_angle_gamma 83.96619896
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ti(GeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.05821200
_cell_length_b 9.05108400
_cell_length_c 5.59248181
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.39067696
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.5154385234947747,
0.7028443642561357,
6.4455000807490554
],
[
5.381684615272005,
5.8647511042781675,
2.3427444526991295
],
[
2.140274854774128,
4.070392075938036,
6.091777758999017
],
[
1.7881581271419287,
1.3711366087523118,
3.0787617472907387
],
... | [
[
5.436514106945377,
0,
1.3115514325274413
],
[
1.4606090318214031,
6.567595468534303,
0.7111600409207431
],
[
0,
0,
6.76553306
]
] | [
22,
22,
32,
32,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.524067 | 3.1366 | 0.027858 | 15 | 15 | [
"Ge",
"O",
"Ti"
] |
mp-1095024 | mp-1095024 | Ti4H5 | # generated using pymatgen
data_Ti4H5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22154500
_cell_length_b 4.22154500
_cell_length_c 4.60483400
_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_Ti4H5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22154500
_cell_length_b 4.22154500
_cell_length_c 4.60483400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
3.1390099941050003,
1.082535005895,
1.1702955369300003
],
[
1.0825350058949998,
3.1390099941050003,
1.1702955369300003
],
[
1.082535005895,
1.082535005895,
3.4345384630700004
],
[
3.1390099941050003,
3.1390099941050003,
3.434538463070001
],
[
2.1... | [
[
4.221545,
0,
2.5849507858532564e-16
],
[
-2.5849507858532564e-16,
4.221545,
2.5849507858532564e-16
],
[
0,
0,
4.604834
]
] | [
22,
22,
22,
22,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.491688 | 0 | 0.010761 | 111 | 111 | [
"H",
"Ti"
] |
mp-7435 | mp-7435 | KCuSe | # generated using pymatgen
data_KCuSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19379747
_cell_length_b 4.19379747
_cell_length_c 9.80711400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999172
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KCuSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19379747
_cell_length_b 4.19379747
_cell_length_c 9.80711400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
4.903557
],
[
2.096898997431393,
1.2106449986106866,
2.451778500000001
],
[
8.917644029671726e-16,
2.4212899972213733,
7.355335500000001
],
[
2.096898997431393,
1.2106449986106866,
7.355335500000001
],
[
8.91764... | [
[
4.193797994862784,
0,
1.1880062834386603e-15
],
[
-2.096898997431391,
3.63193499583206,
2.567960323953884e-16
],
[
0,
0,
9.807114
]
] | [
19,
19,
29,
29,
34,
34
] | [
1,
1,
1
] | -0.837526 | 0.1762 | 0 | 194 | 194 | [
"K",
"Cu",
"Se"
] |
mp-1068052 | mp-1068052 | Sm(MgSb)2 | # generated using pymatgen
data_Sm(MgSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69317271
_cell_length_b 4.69317271
_cell_length_c 7.34825600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001006
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sm(MgSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69317271
_cell_length_b 4.69317271
_cell_length_c 7.34825600
_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
],
[
-1.2098904099467138e-15,
2.7096046648098686,
4.694933027008001
],
[
2.346585998185469,
1.3548023324049343,
2.653322972992002
],
[
-1.2098904099467138e-15,
2.7096046648098686,
1.7872207795520008
],
[
2.346585998185469,
1.354802332... | [
[
4.693171996370939,
0,
1.329467424939589e-15
],
[
-2.3465859981854704,
4.064406997214802,
2.8737394685736043e-16
],
[
0,
0,
7.348256
]
] | [
62,
12,
12,
51,
51
] | [
1,
1,
1
] | -0.701509 | 0 | 0.0272 | 164 | 164 | [
"Mg",
"Sb",
"Sm"
] |
mp-1522212 | mp-1522212 | SrCeEuNbO6 | # generated using pymatgen
data_SrCeEuNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87089319
_cell_length_b 6.09308145
_cell_length_c 8.44309727
_cell_angle_alpha 89.85050807
_cell_angle_beta 90.56569591
_cell_angle_gamma 89.92924795
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SrCeEuNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87089319
_cell_length_b 6.09308145
_cell_length_c 8.44309727
_cell_angle_alpha 90.14949193
_cell_angle_beta 90.56569591
_cell_angle_gamma 90.07075205
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.762782732023378,
0.3716153555680508,
2.0690524054633266
],
[
0.11550572006222602,
5.721440513085305,
6.331978575254787
],
[
0.003840705291066909,
3.046527934326678,
0.007948800765856912
],
[
2.9353035207517353,
0,
4.1925666895932
],
[
3.0514711... | [
[
5.870607041503471,
0,
-0.05796389081360132
],
[
0.007681410582133818,
6.093055868653356,
0.015897601531713823
],
[
0,
0,
8.44309727
]
] | [
38,
38,
58,
58,
63,
63,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.377801 | 0 | 0.048087 | 2 | 2 | [
"Ce",
"Eu",
"Nb",
"O",
"Sr"
] |
mp-1009839 | mp-1009839 | TbAl | # generated using pymatgen
data_TbAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61400000
_cell_length_b 3.61400000
_cell_length_c 3.61400000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb... | # generated using pymatgen
data_TbAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61400000
_cell_length_b 3.61400000
_cell_length_c 3.61400000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb... | [
[
1.807,
1.807,
1.8070000000000002
],
[
0,
0,
0
]
] | [
[
3.614,
0,
2.2129367660592672e-16
],
[
-2.2129367660592672e-16,
3.614,
2.2129367660592672e-16
],
[
0,
0,
3.614
]
] | [
65,
13
] | [
1,
1,
1
] | -0.391327 | 0 | 0.024852 | 221 | 221 | [
"Al",
"Tb"
] |
mp-21295 | mp-21295 | Nd2In | # generated using pymatgen
data_Nd2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57017247
_cell_length_b 5.57017247
_cell_length_c 6.95310800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000560
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nd2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57017247
_cell_length_b 5.57017247
_cell_length_c 6.95310800
_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
],
[
2.3795143638747793e-16,
3.2159406657237986,
5.214831000000001
],
[
2.785085999259241,
1.607970332861899,
1.7382770000000012
],
[
0,
0,
3.476554
],
[
2.785085999259241,
1.607970332861899,
5.214831000000001
],
[
2.37951... | [
[
5.570171998518481,
0,
1.577901306209802e-15
],
[
-2.7850859992592403,
4.823910998585697,
3.410746943042103e-16
],
[
0,
0,
6.953108
]
] | [
60,
60,
60,
60,
49,
49
] | [
1,
1,
1
] | -0.338434 | 0 | 0.005788 | 194 | 194 | [
"In",
"Nd"
] |
mp-761711 | mp-761711 | Li4V3SiO10 | # generated using pymatgen
data_Li4V3SiO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13032800
_cell_length_b 6.04902576
_cell_length_c 8.30505598
_cell_angle_alpha 90.41413232
_cell_angle_beta 107.94818232
_cell_angle_gamma 90.12220657
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li4V3SiO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13032800
_cell_length_b 6.04902576
_cell_length_c 8.30505598
_cell_angle_alpha 90.41413232
_cell_angle_beta 107.94818232
_cell_angle_gamma 90.12220657
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.788132329978173,
2.076705706457065,
-0.6046472016498745
],
[
1.8100264455688115,
2.139939905700645,
6.698451063780334
],
[
4.229766052307113,
4.006461763361466,
6.020821966357788
],
[
2.342993551222474,
3.9786312151770673,
0.1053477002368481
],
[
... | [
[
4.880663660550657,
0,
-1.5809451667165013
],
[
0.02772436002612716,
6.048804213084002,
0.043721811284036675
],
[
0,
0,
8.30505598
]
] | [
3,
3,
3,
3,
23,
23,
23,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.563966 | 1.4542 | 0.072642 | 1 | 1 | [
"Li",
"O",
"Si",
"V"
] |
mp-4488 | mp-4488 | Sr(FeAs)2 | # generated using pymatgen
data_Sr(FeAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45523327
_cell_length_b 6.45523327
_cell_length_c 6.45523327
_cell_angle_alpha 144.15464122
_cell_angle_beta 144.15464122
_cell_angle_gamma 51.59611233
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr(FeAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97298000
_cell_length_b 3.97298000
_cell_length_c 11.62372600
_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
],
[
0.6484734270197059,
2.819582148738975,
2.004998534469844
],
[
2.7362790634680776,
0.939860716246325,
2.0049985345019974
],
[
2.190808127488142,
2.4333294699046553,
0.31847078874223606
],
[
1.1939443629996418,
1.3261133950806443,
... | [
[
3.780181881692264,
0,
-1.222618100481926
],
[
-0.3954293912044799,
3.7594428649853,
-1.2226181005462327
],
[
0,
0,
6.45523327
]
] | [
38,
26,
26,
33,
33
] | [
1,
1,
1
] | -0.534248 | 0 | 0 | 139 | 139 | [
"Sr",
"Fe",
"As"
] |
mp-985305 | mp-985305 | Ac3In | # generated using pymatgen
data_Ac3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71833596
_cell_length_b 7.71833596
_cell_length_c 6.02833900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999962
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ac3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71833596
_cell_length_b 7.71833596
_cell_length_c 6.02833900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.521254250000002,
5.514266222839155,
-1.8326533044183373
],
[
4.521254250000001,
2.340017638117542,
-1.551958294322837e-8
],
[
4.521254250000002,
5.514266222839155,
1.8326532312743435
],
[
1.5070847499999998,
1.1700088190587705,
5.691821240086549
],
... | [
[
6.028339,
0,
3.691293030262578e-16
],
[
2.559120620042902e-15,
6.6842750418979255,
-3.8591680243317894
],
[
0,
0,
7.71833596
]
] | [
89,
89,
89,
89,
89,
89,
49,
49
] | [
1,
1,
1
] | -0.160146 | 0 | 0 | 194 | 194 | [
"Ac",
"In"
] |
mp-1206961 | mp-1206961 | Yb(ZnSi)2 | # generated using pymatgen
data_Yb(ZnSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86761057
_cell_length_b 5.86761057
_cell_length_c 5.86761057
_cell_angle_alpha 137.89579644
_cell_angle_beta 137.89579644
_cell_angle_gamma 61.06262864
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Yb(ZnSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21548800
_cell_length_b 4.21548800
_cell_length_c 10.10815201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.8048773481382994,
0.9726764888607667,
1.4195313835043886
],
[
0.5463886179219375,
2.9180294665823,
1.419531383357578
],
[
1.288612032939652,
1.4960348004571908,
3.3478464981234795
],
[
2.062653933120585,
2.3946711549858763,
... | [
[
3.9341217132464807,
0,
-1.514273901422206
],
[
-0.5828557471862436,
3.890705955443067,
-1.514273901715827
],
[
0,
0,
5.86761057
]
] | [
70,
30,
30,
14,
14
] | [
1,
1,
1
] | -0.311505 | 0 | 0 | 139 | 139 | [
"Si",
"Yb",
"Zn"
] |
mp-1184494 | mp-1184494 | GdCdPt2 | # generated using pymatgen
data_GdCdPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84067059
_cell_length_b 4.84067059
_cell_length_c 4.84067059
_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_GdCdPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84574200
_cell_length_b 6.84574200
_cell_length_c 6.84574200
_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
],
[
2.794762468194805,
1.9761954930662005,
4.840670590000001
],
[
1.3973812340974026,
0.9880977465330998,
2.420335295
],
[
4.192143702292207,
2.9642932395992996,
7.261005885000001
]
] | [
[
4.192143702292208,
0,
2.420335295
],
[
1.3973812340974017,
3.952390986132399,
2.4203352950000006
],
[
0,
0,
4.84067059
]
] | [
64,
48,
78,
78
] | [
1,
1,
1
] | -0.785633 | 0 | 0.035981 | 225 | 225 | [
"Cd",
"Gd",
"Pt"
] |
mp-632724 | mp-632724 | ReH8(NCl3)2 | # generated using pymatgen
data_ReH8(NCl3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08284680
_cell_length_b 7.08284680
_cell_length_c 7.08284680
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_ReH8(NCl3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.01665800
_cell_length_b 10.01665800
_cell_length_c 10.01665800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
0,
0,
0
],
[
2.0446417533044414,
0.41007526993809157,
3.541423400000002
],
[
2.5328776682925023,
1.7910149751655982,
4.387072810839203
],
[
2.5328776682925023,
1.7910149751655975,
2.6957739891608026
],
[
1.0681699233283182,
1.7910149751655982... | [
[
6.133925259913319,
0,
3.541423400000001
],
[
2.0446417533044396,
5.7831201954348845,
3.5414234000000007
],
[
0,
0,
7.0828467999999996
]
] | [
75,
1,
1,
1,
1,
1,
1,
1,
1,
7,
7,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -0.891508 | 1.0819 | 0 | 225 | 225 | [
"Cl",
"H",
"N",
"Re"
] |
mp-14433 | mp-14433 | NaGe2N3 | # generated using pymatgen
data_NaGe2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77263304
_cell_length_b 5.77263304
_cell_length_c 5.18649700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.16635426
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaGe2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84521800
_cell_length_b 9.95623400
_cell_length_c 5.18649700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5688045396390002,
1.707248737339917,
1.0023108185540948
],
[
5.162053039639,
3.333462992904426,
1.957047000804186
],
[
0.1268772761109994,
1.6338358117006389,
4.79333009747752
],
[
2.7201257761110003,
3.4068759185437054,
-1.83397227811924
],
[
... | [
[
5.186497,
0,
3.175813474918675e-16
],
[
-3.0865457429341256e-16,
5.040711730244343,
-2.813275220641719
],
[
0,
0,
5.77263304
]
] | [
11,
11,
32,
32,
32,
32,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.387426 | 2.3393 | 0 | 36 | 36 | [
"Na",
"Ge",
"N"
] |
mp-1218924 | mp-1218924 | SnTe2Pb | # generated using pymatgen
data_SnTe2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.94525320
_cell_length_b 7.94525320
_cell_length_c 7.94525293
_cell_angle_alpha 33.57162999
_cell_angle_beta 33.57162999
_cell_angle_gamma 33.57163531
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SnTe2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58909561
_cell_length_b 4.58909561
_cell_length_c 22.47140474
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.195224690987744,
1.9567693403289548,
5.29793295953973
],
[
1.5819685254067961,
0.9688043274742266,
2.7008277166905184
],
[
4.808480856568693,
2.9447343531836827,
7.89503820238894
],
[
0,
0,
0
]
] | [
[
4.393558649175757,
0,
1.3253064945397297
],
[
1.996890732799731,
3.9135386806579096,
1.3253064945397306
],
[
0,
0,
7.94525293
]
] | [
50,
52,
52,
82
] | [
1,
1,
1
] | -0.553551 | 0.426 | 0.003403 | 166 | 166 | [
"Pb",
"Sn",
"Te"
] |
mp-10556 | mp-10556 | Sr2LiReN4 | # generated using pymatgen
data_Sr2LiReN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91009100
_cell_length_b 6.20549300
_cell_length_c 6.94102099
_cell_angle_alpha 73.64337155
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr2LiReN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20549300
_cell_length_b 5.91009100
_cell_length_c 6.94102099
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.35662845
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.43256825,
4.395553864456851,
-0.903715998861882
],
[
1.4775227500000008,
1.5587868576369308,
6.097175848797047
],
[
1.4775227500000008,
1.3070909209733048,
2.6109903989567376
],
[
4.43256825,
4.647249801120476,
2.582469450978428
],
[
1.47752275... | [
[
5.910091,
0,
3.6188870129097904e-16
],
[
-3.645982153172445e-16,
5.954340722093781,
-1.7475611400648354
],
[
0,
0,
6.94102099
]
] | [
38,
38,
38,
38,
3,
3,
75,
75,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.004648 | 1.8074 | 0 | 11 | 11 | [
"Li",
"N",
"Re",
"Sr"
] |
mp-1190219 | mp-1190219 | Li2HN | # generated using pymatgen
data_Li2HN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90985600
_cell_length_b 4.90985600
_cell_length_c 5.35010500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_Li2HN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90985600
_cell_length_b 4.90985600
_cell_length_c 5.35010500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
0,
0,
2.685351452125
],
[
0,
0,
0.010298952125
],
[
2.454928,
2.454928,
2.721603763605
],
[
2.454928,
2.454928,
0.0465512636050003
],
[
2.454928,
0,
2.520867824005
],
[
-1.503209858668607e-16,
2.454928,
5.195920324005
],... | [
[
4.909856,
0,
3.006419717337214e-16
],
[
-3.006419717337214e-16,
4.909856,
3.006419717337214e-16
],
[
0,
0,
5.350105
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
1,
1,
1,
1,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.552576 | 2.5998 | 0.031053 | 84 | 84 | [
"H",
"Li",
"N"
] |
mp-676038 | mp-676038 | Ga5(PS)3 | # generated using pymatgen
data_Ga5(PS)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83125000
_cell_length_b 5.50108000
_cell_length_c 11.47678700
_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_Ga5(PS)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83125000
_cell_length_b 5.50108000
_cell_length_c 11.47678700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-4.463183009177958e-19,
0.007288931,
9.652597613498
],
[
-4.463183009177958e-19,
0.007288931,
1.824189386502
],
[
-2.374750204883366e-18,
0.038782614,
5.7383935
],
[
1.9156249999999997,
2.77797938704,
3.7993214756280005
],
[
1.9156249999999997,
... | [
[
3.83125,
0,
2.345964024616648e-16
],
[
-3.3684400069267607e-16,
5.50108,
3.3684400069267607e-16
],
[
0,
0,
11.476787
]
] | [
31,
31,
31,
31,
31,
15,
15,
15,
16,
16,
16
] | [
1,
1,
1
] | -0.654274 | 1.3519 | 0.007577 | 25 | 25 | [
"Ga",
"P",
"S"
] |
mp-35835 | mp-35835 | Ag(AuS)2 | # generated using pymatgen
data_Ag(AuS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45403200
_cell_length_b 7.17251800
_cell_length_c 7.28849548
_cell_angle_alpha 89.06450805
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ag(AuS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17251800
_cell_length_b 4.45403200
_cell_length_c 7.28849548
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.93549195
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0551779969279993,
4.632857725512974,
4.281836019137175
],
[
3.398854003072,
1.0470767353697443,
4.340387755306505
],
[
0.4634108513759995,
7.171024113137937,
1.6832584444230039
],
[
3.9906211486239997,
3.5852431229947075,
1.741810180592335
],
[
... | [
[
4.454032,
0,
2.7273080160499416e-16
],
[
-4.3913152120223326e-16,
7.171561980286459,
-0.11710347233866171
],
[
0,
0,
7.28849548
]
] | [
47,
47,
79,
79,
79,
79,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.167409 | 0 | 0.051189 | 7 | 7 | [
"Ag",
"Au",
"S"
] |
mp-1185096 | mp-1185096 | La3Sc | # generated using pymatgen
data_La3Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34507299
_cell_length_b 6.34507299
_cell_length_c 6.34507299
_cell_angle_alpha 132.90045024
_cell_angle_beta 132.90045024
_cell_angle_gamma 68.81052802
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La3Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07029200
_cell_length_b 5.07029200
_cell_length_c 10.47015200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.265267685002143,
1.140842802331448,
1.1467236293195415
],
[
0.4997946154405508,
3.422528406994344,
1.1467236293086533
],
[
1.882531150221347,
2.2816856046628957,
-2.0258128656859027
],
[
0,
0,
0
]
] | [
[
4.64800421978294,
0,
-2.0258128656750145
],
[
-0.8829419193402455,
4.563371209325791,
-2.025812865696791
],
[
0,
0,
6.34507299
]
] | [
57,
57,
57,
21
] | [
1,
1,
1
] | 0.05244 | 0 | 0.05244 | 139 | 139 | [
"La",
"Sc"
] |
mp-1106214 | mp-1106214 | LuGePd | # generated using pymatgen
data_LuGePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.22420620
_cell_length_b 11.22420620
_cell_length_c 11.22420620
_cell_angle_alpha 157.54988981
_cell_angle_beta 140.37210419
_cell_angle_gamma 46.01936493
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_LuGePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36988200
_cell_length_b 7.60927000
_cell_length_c 20.66239000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.2383702878770272,
3.325106830137117,
-1.2011010584983843
],
[
1.0191912170400252,
5.691877758132245,
5.135504351738034
],
[
2.7919079679854866,
0.9366717355466131,
2.843669656860098
],
[
2.1183383966026144,
0.3460125856555053,
-0.550315109138438
],
... | [
[
4.286286699812877,
0,
-0.8506556435547443
],
[
-0.511885618552642,
7.1404636108693,
-2.579291084259885
],
[
0,
0,
11.2242062
]
] | [
71,
71,
71,
71,
71,
71,
32,
32,
32,
32,
32,
32,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.966246 | 0 | 0 | 44 | 44 | [
"Ge",
"Lu",
"Pd"
] |
mp-15895 | mp-15895 | Cu2SiS3 | # generated using pymatgen
data_Cu2SiS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42513233
_cell_length_b 6.42513233
_cell_length_c 6.33687186
_cell_angle_alpha 81.04735880
_cell_angle_beta 81.04735880
_cell_angle_gamma 120.78498183
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cu2SiS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34874800
_cell_length_b 11.17240800
_cell_length_c 6.33687186
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.35964551
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
6.613254975169598,
1.2814107323928716,
5.019334713573754
],
[
4.2641033827366925,
3.987037799350393,
5.995847887838227
],
[
3.754771918342642,
2.184050116061103,
2.9088993490788786
],
[
7.152531519427736,
3.112596781142382,
8.126396427312757
],
[
... | [
[
6.259671693930527,
0,
0.9861314589164981
],
[
1.5302583566735444,
5.303435294380291,
3.1366358805320314
],
[
0,
0,
6.42513233
]
] | [
29,
29,
29,
29,
14,
14,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.690952 | 1.6051 | 0.009452 | 9 | 9 | [
"Cu",
"Si",
"S"
] |
mp-865428 | mp-865428 | UP3 | # generated using pymatgen
data_UP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40768424
_cell_length_b 5.40768424
_cell_length_c 5.23556800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000297
_symmetry_Int_Tables_number 1
_chemical_formula_structural UP... | # generated using pymatgen
data_UP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40768424
_cell_length_b 5.40768424
_cell_length_c 5.23556800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UP... | [
[
1.308892000000001,
3.122127858218417,
1.6183949178187727e-7
],
[
3.926676,
1.5610639291092085,
2.703842200919746
],
[
3.926676000000001,
3.830930496294382,
-1.227676612162696
],
[
3.926676,
1.7045272652582735,
0.000002792198471961556
],
[
3.92667... | [
[
5.235568,
0,
3.2058607964591546e-16
],
[
1.79299214880343e-15,
4.683191787327625,
-2.7038418772407615
],
[
0,
0,
5.407684239999999
]
] | [
92,
92,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.610673 | 0 | 0 | 194 | 194 | [
"U",
"P"
] |
mp-1103570 | mp-1103570 | Ca5Pt2 | # generated using pymatgen
data_Ca5Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.80489097
_cell_length_b 8.80489097
_cell_length_c 7.66262086
_cell_angle_alpha 82.91492723
_cell_angle_beta 82.91492723
_cell_angle_gamma 44.07233698
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca5Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.32333799
_cell_length_b 6.60704600
_cell_length_c 7.66262086
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.64666276
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8689212623765352,
6.980163431691783,
0.22612446818383464
],
[
-0.10682476434740036,
4.411558067952083,
6.6203417127436595
],
[
4.8729099233004005,
0.6143175680707949,
5.154726748948417
],
[
5.8486559500243365,
3.182922931810494,
-1.239490495611407
],... | [
[
6.124382760538736,
0,
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],
[
-0.3825515748617995,
7.594480999762578,
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],
[
0,
0,
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]
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.7033 | 0 | 0 | 15 | 15 | [
"Ca",
"Pt"
] |
mp-13485 | mp-13485 | Eu(AlAu)2 | # generated using pymatgen
data_Eu(AlAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46308200
_cell_length_b 4.46308200
_cell_length_c 10.59680400
_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_Eu(AlAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46308200
_cell_length_b 4.46308200
_cell_length_c 10.59680400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.3664247714080418e-16,
2.231541,
7.949393859876
],
[
2.231541,
0,
2.647410140124
],
[
-1.3664247714080418e-16,
2.231541,
1.3579804326
],
[
2.231541,
0,
9.2388235674
],
[
0,
0,
5.298402
],
[
2.231541,
2.231541,
5.298402
... | [
[
4.463082,
0,
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],
[
-2.7328495428160836e-16,
4.463082,
2.7328495428160836e-16
],
[
0,
0,
10.596804
]
] | [
63,
63,
13,
13,
13,
13,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.677111 | 0 | 0 | 129 | 129 | [
"Al",
"Au",
"Eu"
] |
mp-1187726 | mp-1187726 | ThInRu2 | # generated using pymatgen
data_ThInRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80708302
_cell_length_b 4.80708302
_cell_length_c 4.80708302
_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_ThInRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79824200
_cell_length_b 6.79824200
_cell_length_c 6.79824200
_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
],
[
2.7753706756138787,
1.9624834250328649,
4.80708302
],
[
4.163056013420819,
2.9437251375492965,
7.2106245300000005
],
[
1.3876853378069398,
0.981241712516432,
2.40354151
]
] | [
[
4.163056013420819,
0,
2.4035415100000006
],
[
1.3876853378069398,
3.924966850065728,
2.4035415100000006
],
[
0,
0,
4.80708302
]
] | [
90,
49,
44,
44
] | [
1,
1,
1
] | -0.308539 | 0 | 0.006449 | 225 | 225 | [
"In",
"Ru",
"Th"
] |
mp-3390 | mp-3390 | Y(CuSi)2 | # generated using pymatgen
data_Y(CuSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72780509
_cell_length_b 5.72780509
_cell_length_c 5.72780509
_cell_angle_alpha 139.47142512
_cell_angle_beta 139.47142512
_cell_angle_gamma 58.65675048
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Y(CuSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96766200
_cell_length_b 3.96766200
_cell_length_c 9.98730800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0.5500009969141872,
2.7655065942332673,
1.4896988577360306
],
[
2.6647227007086793,
0.9218355314110889,
1.489698857477641
],
[
1.985609453797438,
2.2775274246676185,
-0.3497054981289182
],
[
1.2291142438254297,
1.4098147009767374... | [
[
3.722083552605926,
0,
-1.374203687651554
],
[
-0.5073598549830589,
3.6873421256443564,
-1.3742036871347747
],
[
0,
0,
5.72780509
]
] | [
39,
29,
29,
14,
14
] | [
1,
1,
1
] | -0.569054 | 0 | 0 | 139 | 139 | [
"Y",
"Cu",
"Si"
] |
mp-1216555 | mp-1216555 | U2AsP | # generated using pymatgen
data_U2AsP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01976400
_cell_length_b 4.01976400
_cell_length_c 5.68361300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U... | # generated using pymatgen
data_U2AsP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01976400
_cell_length_b 4.01976400
_cell_length_c 5.68361300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U... | [
[
0,
0,
2.8418065
],
[
2.009882,
2.009882,
2.461395557963881e-16
],
[
2.009882,
2.009882,
2.8418065000000006
],
[
0,
0,
0
]
] | [
[
4.019764,
0,
2.461395557963881e-16
],
[
-2.461395557963881e-16,
4.019764,
2.461395557963881e-16
],
[
0,
0,
5.683613
]
] | [
92,
92,
33,
15
] | [
1,
1,
1
] | -0.823382 | 0 | 0.021342 | 123 | 123 | [
"As",
"P",
"U"
] |
mp-1022804 | mp-1022804 | SrYMg6 | # generated using pymatgen
data_SrYMg6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75270600
_cell_length_b 6.75270600
_cell_length_c 4.84789600
_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_SrYMg6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75270600
_cell_length_b 6.75270600
_cell_length_c 4.84789600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.423948,
3.376353,
3.3763530000000004
],
[
2.423948,
0,
1.4842400797498143e-16
],
[
2.423948,
1.2484707880265496e-32,
3.376353
],
[
2.423948,
3.376353,
3.5516600268705957e-16
],
[
4.847896,
5.1531857770739995,
1.5995202229260006
],
[... | [
[
4.847896,
0,
2.9684801594996286e-16
],
[
-4.1348398942415633e-16,
6.752706,
4.1348398942415633e-16
],
[
0,
0,
6.752706
]
] | [
38,
39,
12,
12,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.012157 | 0 | 0.072171 | 123 | 123 | [
"Sr",
"Y",
"Mg"
] |
mp-1225927 | mp-1225927 | CsMgGaF6 | # generated using pymatgen
data_CsMgGaF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36418898
_cell_length_b 7.36418898
_cell_length_c 7.36418898
_cell_angle_alpha 120.23907147
_cell_angle_beta 119.82260431
_cell_angle_gamma 89.94697425
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CsMgGaF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33756200
_cell_length_b 7.38392600
_cell_length_c 10.41935401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.227007335177828,
0.7747019885746839,
7.371583420140869
],
[
4.262131599124336,
5.249794003203064,
7.310452228908625
],
[
4.244569467151082,
3.0122479958888744,
3.6589233344025676
],
[
1.0634917613358854,
3.0122479958888744,
9.195354488362758
],
[
... | [
[
6.362155411630393,
0,
3.655515652568336
],
[
2.1269835226717704,
6.024495991777749,
3.662331016236799
],
[
0,
0,
7.364188980244358
]
] | [
55,
55,
12,
12,
31,
31,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.331567 | 5.6419 | 0 | 74 | 74 | [
"Cs",
"F",
"Ga",
"Mg"
] |
mp-11913 | mp-11913 | NaPr2IrO6 | # generated using pymatgen
data_NaPr2IrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01083100
_cell_length_b 5.58127600
_cell_length_c 9.73556900
_cell_angle_alpha 55.84812002
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_NaPr2IrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58127600
_cell_length_b 6.01083100
_cell_length_c 9.73556900
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.15187998
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.79034959542864,
3.0054155,
3.9886432622799783
],
[
0,
0,
0
],
[
5.46293527653181,
3.444632932000999,
5.990575763779604
],
[
2.6725856811031696,
5.571613567999,
2.0019325014996254
],
[
2.90811350975411,
0.43921743200099994,
5.97535402306... | [
[
5.58069919085728,
0,
-0.08023920077432685
],
[
-3.6805724721828417e-16,
6.010831,
3.6805724721828417e-16
],
[
0,
0,
8.057525725334283
]
] | [
11,
11,
59,
59,
59,
59,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.625862 | 0 | 0 | 14 | 14 | [
"Ir",
"Na",
"O",
"Pr"
] |
mp-2694 | mp-2694 | LaAl2 | # generated using pymatgen
data_LaAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75810346
_cell_length_b 5.75810346
_cell_length_c 5.75810346
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LaAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.14318801
_cell_length_b 8.14318801
_cell_length_c 8.14318801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
4.986663873979073,
3.526103840788582,
8.637155190000001
],
[
0,
0,
0
],
[
2.493331936989537,
1.7630519203942914,
4.318577595000001
],
[
3.3244425826527157,
4.113787814253346,
5.758103460000001
],
[
2.493331936989537,
1.7630519203942914,
7... | [
[
4.986663873979073,
0,
2.8790517300000005
],
[
1.6622212913263579,
4.701471787718109,
2.8790517300000005
],
[
0,
0,
5.75810346
]
] | [
57,
57,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.501039 | 0 | 0 | 227 | 227 | [
"La",
"Al"
] |
mp-7938 | mp-7938 | KNbS2 | # generated using pymatgen
data_KNbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48459989
_cell_length_b 3.48459989
_cell_length_c 15.61872000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999799
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KNbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48459989
_cell_length_b 3.48459989
_cell_length_c 15.61872000
_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,
7.80936
],
[
0,
0,
0
],
[
0,
0,
11.71404
],
[
0,
0,
3.90468
],
[
1.7422999979330582,
1.0059173320678485,
10.174330963680001
],
[
1.0720757611930672e-15,
2.011834664135697,
2.3649709636800016
],
[
1.7422999979... | [
[
3.4845999958661147,
0,
9.871068409661731e-16
],
[
-1.7422999979330565,
3.017751996203546,
2.1337020507988596e-16
],
[
0,
0,
15.61872
]
] | [
19,
19,
41,
41,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.414472 | 0.8115 | 0.008582 | 194 | 194 | [
"K",
"Nb",
"S"
] |
mp-1113299 | mp-1113299 | Cs2HgMoF6 | # generated using pymatgen
data_Cs2HgMoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07672900
_cell_length_b 7.07672917
_cell_length_c 7.07672931
_cell_angle_alpha 59.99999537
_cell_angle_beta 59.99999678
_cell_angle_gamma 59.99999613
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cs2HgMoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.00800606
_cell_length_b 10.00800606
_cell_length_c 10.00800606
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
6.128626941289388,
4.3335937494771315,
10.615093084704583
],
[
2.042875647096465,
1.444531249825709,
3.538364361568194
],
[
4.085751294192925,
2.8890624996514207,
7.076728723136389
],
[
0,
0,
0
],
[
2.8538031007623927,
4.631300083816211,
... | [
[
6.128627282808276,
0,
3.53836450552327
],
[
2.042875305577575,
5.778124999302841,
3.538364269702985
],
[
0,
0,
7.0767286710465225
]
] | [
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9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.532812 | 0 | 0 | 225 | 225 | [
"Cs",
"F",
"Hg",
"Mo"
] |
mp-1218047 | mp-1218047 | Ta4MoSe10 | # generated using pymatgen
data_Ta4MoSe10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.91975898
_cell_length_b 9.91975898
_cell_length_c 10.51197030
_cell_angle_alpha 85.41256840
_cell_angle_beta 85.41256840
_cell_angle_gamma 19.97094449
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ta4MoSe10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.53898400
_cell_length_b 3.44014200
_cell_length_c 10.51197030
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.65814671
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.7200710004675481,
7.144239557335162,
2.2751489051619544
],
[
1.7200710004675501,
3.201170526412938,
6.863100660009171
],
[
-4.507422384997438e-15,
9.235775610616153,
-0.14625987648431177
],
[
-2.5057975861913534e-15,
5.250641775784332,
4.48100716813201... | [
[
3.4401420009351034,
0,
2.1064794450287727e-16
],
[
-1.7200710004675563,
9.737223127221823,
-0.7933849918782583
],
[
0,
0,
10.5119703
]
] | [
73,
73,
73,
73,
42,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.096611 | 0 | 0.007443 | 8 | 8 | [
"Mo",
"Se",
"Ta"
] |
mp-1184281 | mp-1184281 | Eu2TlCd | # generated using pymatgen
data_Eu2TlCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61619137
_cell_length_b 5.61619137
_cell_length_c 5.61619137
_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_Eu2TlCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.94249400
_cell_length_b 7.94249400
_cell_length_c 7.94249400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.863764398934929,
3.4392007885806017,
8.424287054999999
],
[
1.6212547996449764,
1.1464002628602006,
2.8080956849999996
],
[
0,
0,
0
],
[
3.242509599289953,
2.2928005257204007,
5.616191369999999
]
] | [
[
4.86376439893493,
0,
2.8080956849999996
],
[
1.6212547996449758,
4.585601051440802,
2.8080956849999996
],
[
0,
0,
5.61619137
]
] | [
63,
63,
81,
48
] | [
1,
1,
1
] | -0.390661 | 0 | 0 | 225 | 225 | [
"Cd",
"Eu",
"Tl"
] |
mp-976254 | mp-976254 | Li3Mg | # generated using pymatgen
data_Li3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31590000
_cell_length_b 4.31590000
_cell_length_c 4.31590000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_Li3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31590000
_cell_length_b 4.31590000
_cell_length_c 4.31590000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
2.15795,
2.15795,
2.642726560220031e-16
],
[
2.15795,
0,
2.15795
],
[
-1.3213632801100155e-16,
2.15795,
2.15795
],
[
0,
0,
0
]
] | [
[
4.3159,
0,
2.642726560220031e-16
],
[
-2.642726560220031e-16,
4.3159,
2.642726560220031e-16
],
[
0,
0,
4.3159
]
] | [
3,
3,
3,
12
] | [
1,
1,
1
] | -0.029696 | 0 | 0.004138 | 221 | 221 | [
"Li",
"Mg"
] |
mp-1313114 | mp-1313114 | V3(O2F)2 | # generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67742535
_cell_length_b 9.18194904
_cell_length_c 4.70493563
_cell_angle_alpha 91.10227946
_cell_angle_beta 90.16534160
_cell_angle_gamma 89.53331413
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67742535
_cell_length_b 4.70493563
_cell_length_c 9.18194904
_cell_angle_alpha 88.89772054
_cell_angle_beta 89.53331413
_cell_angle_gamma 89.83465840
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.658793669208836,
4.690311626626617,
9.22792649536658
],
[
2.3329106860301976,
2.345565065441038,
4.614295996308119
],
[
2.4787859561199435,
2.1551593370030337,
1.4418504894801232
],
[
4.555059111806223,
4.53685148682295,
6.053927047691351
],
[
... | [
[
4.6772701904515275,
0,
-0.03809816709710895
],
[
-0.012840486722904417,
4.704047445166503,
0.090509877730052
],
[
0,
0,
9.18194904
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.712697 | 0.988 | 0.016084 | 1 | 1 | [
"F",
"O",
"V"
] |
mp-16509 | mp-16509 | LuAl4Ni | # generated using pymatgen
data_LuAl4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83473539
_cell_length_b 7.83473539
_cell_length_c 6.68005700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.36850116
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LuAl4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00686400
_cell_length_b 15.14851001
_cell_length_c 6.68005700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.406230686626411,
1.6700142499999997,
5.042996325496646
],
[
0.4674176502130737,
5.01004275,
1.7671378283816137
],
[
1.936824168419742,
6.470362801454346e-32,
-0.5123006180608696
],
[
1.9368241684197425,
3.3400284999999994,
-0.5123006180608694
],
[
... | [
[
3.873648336839484,
0,
-1.0246012361217394
],
[
1.0742350962830962e-15,
6.680057,
4.090355211585935e-16
],
[
0,
0,
7.8347353900000005
]
] | [
71,
71,
13,
13,
13,
13,
13,
13,
13,
13,
28,
28
] | [
1,
1,
1
] | -0.522584 | 0 | 0 | 63 | 63 | [
"Al",
"Lu",
"Ni"
] |
mp-16045 | mp-16045 | Sr(As2Rh3)2 | # generated using pymatgen
data_Sr(As2Rh3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31140931
_cell_length_b 7.31140931
_cell_length_c 3.87725900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999375
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Sr(As2Rh3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31140931
_cell_length_b 7.31140931
_cell_length_c 3.87725900
_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
],
[
1.9386295000000004,
1.2106022387389446,
5.214592036156816
],
[
1.9386295000000016,
3.9106684530902456,
3.6557078841169175
],
[
1.6161324177046491e-15,
4.221244399134355,
-4.604663176935712e-7
],
[
1.9386295000000004,
1.2106022387... | [
[
3.877259,
0,
2.374136411907634e-16
],
[
2.4241986265569737e-15,
6.3318665987015335,
-3.6557053456994777
],
[
0,
0,
7.311409310000001
]
] | [
38,
33,
33,
33,
33,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.623128 | 0 | 0.00582 | 187 | 187 | [
"Sr",
"As",
"Rh"
] |
mp-753694 | mp-753694 | LiVF6 | # generated using pymatgen
data_LiVF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60886455
_cell_length_b 5.60886455
_cell_length_c 4.84199490
_cell_angle_alpha 73.68715646
_cell_angle_beta 73.68715646
_cell_angle_gamma 58.03865159
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LiVF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.80941200
_cell_length_b 5.44177200
_cell_length_c 4.84199490
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.73596411
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.41428621902534,
2.9595644833205554,
-1.0512698488598873
],
[
0.044168036162463384,
0.015039544473897897,
0.01382440910770517
],
[
0.29517036415625547,
3.2678493200293413,
2.7854177241201743
],
[
1.287824042626921,
0.7843336086370211,
1.0181924613782427... | [
[
4.64706757870195,
0,
-1.3600285035995425
],
[
-0.7725823056409354,
4.69545565841333,
-2.6398286322092637
],
[
0,
0,
5.60886455
]
] | [
3,
23,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.922385 | 3.2309 | 0.048099 | 8 | 8 | [
"F",
"Li",
"V"
] |
mp-978532 | mp-978532 | CuSiRh2 | # generated using pymatgen
data_CuSiRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17736766
_cell_length_b 4.17736766
_cell_length_c 4.17736766
_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_CuSiRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90769000
_cell_length_b 5.90769000
_cell_length_c 5.90769000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4118043430050364,
1.7054032058340283,
4.17736766
],
[
0,
0,
0
],
[
3.6177065145075553,
2.558104808751042,
6.266051490000001
],
[
1.2059021715025187,
0.8527016029170141,
2.088683830000001
]
] | [
[
3.6177065145075553,
0,
2.0886838300000004
],
[
1.2059021715025187,
3.410806411668055,
2.0886838300000004
],
[
0,
0,
4.17736766
]
] | [
29,
14,
45,
45
] | [
1,
1,
1
] | -0.530195 | 0 | 0.007178 | 225 | 225 | [
"Cu",
"Rh",
"Si"
] |
mp-582549 | mp-582549 | In2Te5 | # generated using pymatgen
data_In2Te5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.86165932
_cell_length_b 8.86165932
_cell_length_c 14.04781633
_cell_angle_alpha 89.61909843
_cell_angle_beta 89.61909843
_cell_angle_gamma 151.39778616
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_In2Te5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37797400
_cell_length_b 17.17409000
_cell_length_c 14.04781633
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.54217576
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1155329426283087,
1.9510109719842696,
4.413253616968651
],
[
2.1885901795945415,
8.536098061158636,
2.0790265046977603
],
[
4.303727059087771,
6.636034027154256,
11.496073539751595
],
[
4.3767842960540015,
0.05094693797988763,
9.161846427480706
],
... | [
[
4.376388232918923,
0,
0.11782351556588722
],
[
2.1881941164594623,
8.587044999138525,
0.058911757782943344
],
[
0,
0,
14.04781633
]
] | [
49,
49,
49,
49,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.52029 | 0.9209 | 0.000871 | 9 | 9 | [
"In",
"Te"
] |
mp-11698 | mp-11698 | Tb | # generated using pymatgen
data_Tb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.89897176
_cell_length_b 8.89897176
_cell_length_c 8.89897106
_cell_angle_alpha 23.22832518
_cell_angle_beta 23.22832518
_cell_angle_gamma 23.22831938
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb
_... | # generated using pymatgen
data_Tb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58308237
_cell_length_b 3.58308237
_cell_length_c 25.96555040
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb... | [
[
0,
0,
0
],
[
4.0368029904704255,
2.3962952337224106,
7.055795789469603
],
[
1.1536510845247214,
0.6848212810363387,
3.285866721652735
]
] | [
[
3.5097211106898096,
0,
0.7213457255611696
],
[
1.6807329643053377,
3.0811165147587496,
0.7213457255611696
],
[
0,
0,
8.89897106
]
] | [
65,
65,
65
] | [
1,
1,
1
] | 0 | 0 | 0 | 166 | 166 | [
"Tb"
] |
mp-570695 | mp-570695 | CdI2 | # generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33246410
_cell_length_b 4.33246410
_cell_length_c 44.53067900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000152
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33246410
_cell_length_b 4.33246410
_cell_length_c 44.53067900
_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,
20.411839047983
],
[
2.1662320002312696,
1.2506746667726913,
12.989287349547
],
[
0,
0,
5.566423936358002
],
[
2.8375583362762515e-16,
2.501349333545383,
42.673927808416
],
[
2.8375583362762515e-16,
2.501349333545383,
27.83158531364... | [
[
4.332464000462538,
0,
1.2272871658640042e-15
],
[
-2.1662320002312687,
3.7520240003180745,
2.652869146242909e-16
],
[
0,
0,
44.530679
]
] | [
48,
48,
48,
48,
48,
48,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.837991 | 2.4178 | 0.001118 | 156 | 156 | [
"Cd",
"I"
] |
mp-8624 | mp-8624 | K2Sn2O3 | # generated using pymatgen
data_K2Sn2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37352735
_cell_length_b 7.37352735
_cell_length_c 7.37352735
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_K2Sn2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.51421600
_cell_length_b 8.51421600
_cell_length_c 8.51421600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8008711095305692,
3.1192002588984056,
-2.413355501937295
],
[
6.826000163860515,
4.161576026893671e-18,
4.960171847274993
],
[
5.213871191460826,
3.0102299352426227,
-0.13346084585229823
],
[
0.06291404571029224,
5.911489546829462,
0.04448694833513718
... | [
[
6.951828255281103,
0,
-2.4578424510897308
],
[
-3.4759141276405523,
6.0204598704852454,
-2.4578424494551347
],
[
0,
0,
7.37352735
]
] | [
19,
19,
19,
19,
50,
50,
50,
50,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.748454 | 1.6527 | 0 | 199 | 199 | [
"K",
"Sn",
"O"
] |
mp-1216377 | mp-1216377 | VCrCuS4 | # generated using pymatgen
data_VCrCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98942157
_cell_length_b 6.98942157
_cell_length_c 6.98942157
_cell_angle_alpha 121.28416338
_cell_angle_beta 119.13850395
_cell_angle_gamma 89.64445551
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_VCrCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85332000
_cell_length_b 7.08023600
_cell_length_c 9.91515600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.995189888343865,
2.880989854938226,
3.3816203535955114
],
[
1.0086016879711415,
2.880989854938226,
8.691074754534077
],
[
6.981778088716588,
2.880989854938226,
8.556298307161045
],
[
0,
0,
0
],
[
3.997208749316228,
5.053071822210932,
6.... | [
[
5.973176400745447,
0,
3.359934337461669
],
[
2.0172033759422825,
5.761979709876452,
3.403306369729354
],
[
0,
0,
6.989421569669399
]
] | [
23,
23,
24,
24,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.987862 | 0 | 0.024548 | 74 | 74 | [
"Cr",
"Cu",
"S",
"V"
] |
mp-2513 | mp-2513 | As2Pt | # generated using pymatgen
data_As2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06412700
_cell_length_b 6.06412700
_cell_length_c 6.06412700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | # generated using pymatgen
data_As2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06412700
_cell_length_b 6.06412700
_cell_length_c 6.06412700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
2.324519354021,
2.324519354021,
2.3245193540210005
],
[
0.7075441459789998,
3.7396076459790004,
5.356582854021
],
[
5.356582854021,
0.7075441459790001,
3.7396076459790004
],
[
3.739607645979,
5.356582854021,
0.7075441459790006
],
[
3.739607645979... | [
[
6.064127,
0,
3.7132068600865206e-16
],
[
-3.7132068600865206e-16,
6.064127,
3.7132068600865206e-16
],
[
0,
0,
6.064127
]
] | [
33,
33,
33,
33,
33,
33,
33,
33,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.517653 | 0.285 | 0 | 205 | 205 | [
"As",
"Pt"
] |
mp-31470 | mp-31470 | Na4TlAu | # generated using pymatgen
data_Na4TlAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.92631198
_cell_length_b 12.21714907
_cell_length_c 5.75867636
_cell_angle_alpha 83.74468676
_cell_angle_beta 69.96958095
_cell_angle_gamma 26.28573229
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Na4TlAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53742600
_cell_length_b 10.09882800
_cell_length_c 23.79856800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.1082910126603398,
5.60597568322515e-16,
7.453972272637348
],
[
5.393353573716703,
3.395438048721827,
1.2549198854798185
],
[
3.4391716833834534,
1.6861861627858183,
9.653538776056422
],
[
4.650858677197252,
3.3632278368183526,
4.445990119971443
],
... | [
[
5.393353574155396,
0,
1.254919886521996
],
[
2.69667678642531,
5.04941399960417,
0.6274599417111562
],
[
0,
0,
12.217149067794711
]
] | [
11,
11,
11,
11,
11,
11,
11,
11,
81,
81,
79,
79
] | [
1,
1,
1
] | -0.183979 | 0 | 0.013627 | 69 | 69 | [
"Au",
"Na",
"Tl"
] |
mp-1219228 | mp-1219228 | Sm(Al3Fe)3 | # generated using pymatgen
data_Sm(Al3Fe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79781268
_cell_length_b 6.79781268
_cell_length_c 6.71135141
_cell_angle_alpha 82.15998682
_cell_angle_beta 82.15998682
_cell_angle_gamma 136.27268315
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sm(Al3Fe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06300000
_cell_length_b 12.61772800
_cell_length_c 6.71135141
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.48721414
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
2.9205835595431364,
1.3441165286142485,
6.423586360197742
],
[
4.059752436131919,
4.900791472046652,
3.1751617294629666
],
[
5.1284876341539505,
4.900791472046652,
7.309531779951642
],
[
1.8518483615211043,
1.3441165286142482,
... | [
[
4.698831807067282,
0,
1.885457147135791
],
[
2.281504188607773,
6.2449080006609,
0.9154782625249178
],
[
0,
0,
6.79781268
]
] | [
62,
13,
13,
13,
13,
13,
13,
13,
13,
13,
26,
26,
26
] | [
1,
1,
1
] | -0.380262 | 0 | 0.007771 | 12 | 12 | [
"Al",
"Fe",
"Sm"
] |
mp-1228396 | mp-1228396 | Ba2CeZrO6 | # generated using pymatgen
data_Ba2CeZrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34974800
_cell_length_b 4.34974800
_cell_length_c 8.80017800
_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_Ba2CeZrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34974800
_cell_length_b 4.34974800
_cell_length_c 8.80017800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.174874,
2.174874,
2.3135843965560006
],
[
2.174874,
2.174874,
6.4865936034440015
],
[
0,
0,
0
],
[
0,
0,
4.400089
],
[
0,
0,
2.30859469563
],
[
0,
0,
6.491583304370001
],
[
-1.3317262413244004e-16,
2.174874,
... | [
[
4.349748,
0,
2.6634524826488007e-16
],
[
-2.6634524826488007e-16,
4.349748,
2.6634524826488007e-16
],
[
0,
0,
8.800178
]
] | [
56,
56,
58,
40,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.580745 | 2.5741 | 0.034144 | 123 | 123 | [
"Ba",
"Ce",
"O",
"Zr"
] |
mp-29725 | mp-29725 | YBRh3 | # generated using pymatgen
data_YBRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21429800
_cell_length_b 4.21429800
_cell_length_c 4.21429800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YBRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21429800
_cell_length_b 4.21429800
_cell_length_c 4.21429800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
0,
0,
0
],
[
2.107149,
2.107149,
2.1071490000000006
],
[
-1.2902566390882732e-16,
2.107149,
2.107149
],
[
2.107149,
2.107149,
2.5805132781765464e-16
],
[
2.107149,
0,
2.107149
]
] | [
[
4.214298,
0,
2.5805132781765464e-16
],
[
-2.5805132781765464e-16,
4.214298,
2.5805132781765464e-16
],
[
0,
0,
4.214298
]
] | [
39,
5,
45,
45,
45
] | [
1,
1,
1
] | -0.773951 | 0 | 0 | 221 | 221 | [
"Y",
"B",
"Rh"
] |
mp-1216639 | mp-1216639 | U2(AlSi)3 | # generated using pymatgen
data_U2(AlSi)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16303700
_cell_length_b 4.27000300
_cell_length_c 8.01161500
_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_U2(AlSi)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16303700
_cell_length_b 4.27000300
_cell_length_c 8.01161500
_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,
1.9196951166100003
],
[
0,
0,
6.091919883390001
],
[
2.0815185,
2.1350015,
1.9955570990450004
],
[
2.0815185,
2.1350015,
6.016057900955
],
[
-1.307311376574899e-16,
2.1350015,
4.0058075
],
[
-1.307311376574899e-16,
2.135... | [
[
4.163037,
0,
2.549124968391e-16
],
[
-2.614622753149798e-16,
4.270003,
2.614622753149798e-16
],
[
0,
0,
8.011615
]
] | [
92,
92,
13,
13,
13,
14,
14,
14
] | [
1,
1,
1
] | -0.250579 | 0 | 0 | 47 | 47 | [
"Al",
"Si",
"U"
] |
mp-1521005 | mp-1521005 | BaSrCaWO6 | # generated using pymatgen
data_BaSrCaWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95623810
_cell_length_b 5.97517437
_cell_length_c 8.42445402
_cell_angle_alpha 89.53808519
_cell_angle_beta 90.33562944
_cell_angle_gamma 89.71986193
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_BaSrCaWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95623810
_cell_length_b 5.97517437
_cell_length_c 8.42445402
_cell_angle_alpha 90.46191481
_cell_angle_beta 90.33562944
_cell_angle_gamma 90.28013807
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.936185211966039,
0.13411814852334467,
2.0668818516693537
],
[
0.04944787136246708,
5.840789233936802,
6.37085262663694
],
[
3.0202138589213665,
3.1879052017644174,
2.104228942525594
],
[
2.96541922440714,
2.78700218069573,
6.3335055357806995
],
[
... | [
[
5.956135908295133,
0,
-0.034890483071129706
],
[
0.029497175033373155,
5.974907382460147,
0.04817094137742218
],
[
0,
0,
8.42445402
]
] | [
56,
56,
38,
38,
20,
20,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.026424 | 3.4024 | 0.014793 | 2 | 2 | [
"Ba",
"Ca",
"O",
"Sr",
"W"
] |
mp-1174085 | mp-1174085 | Li5Mn(CoO4)2 | # generated using pymatgen
data_Li5Mn(CoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76842928
_cell_length_b 5.76842928
_cell_length_c 5.04718602
_cell_angle_alpha 74.37757914
_cell_angle_beta 74.37757914
_cell_angle_gamma 60.19175190
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li5Mn(CoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.98154600
_cell_length_b 5.78514000
_cell_length_c 5.04718602
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.13507139
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.6241277004736348,
1.2352886443454991,
2.836938089782517
],
[
2.637357506285302,
1.2603198025326001,
5.707777651849401
],
[
3.0345551264577866,
3.678740613233113,
4.28732189468026
],
[
3.047784932269455,
3.703771771420214,
7.158161456747146
],
[
... | [
[
4.860729138807632,
0,
1.3591905530976334
],
[
0.8111834939354574,
4.939060415765713,
2.8674797134320276
],
[
0,
0,
5.76842928
]
] | [
3,
3,
3,
3,
3,
25,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.855233 | 0 | 0.068253 | 12 | 12 | [
"Co",
"Li",
"Mn",
"O"
] |
mp-21431 | mp-21431 | HoIn3 | # generated using pymatgen
data_HoIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63004600
_cell_length_b 4.63004600
_cell_length_c 4.63004600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_HoIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63004600
_cell_length_b 4.63004600
_cell_length_c 4.63004600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
0,
0,
0
],
[
2.315023,
2.315023,
2.835085506902503e-16
],
[
2.315023,
0,
2.315023
],
[
-1.4175427534512515e-16,
2.315023,
2.315023
]
] | [
[
4.630046,
0,
2.835085506902503e-16
],
[
-2.835085506902503e-16,
4.630046,
2.835085506902503e-16
],
[
0,
0,
4.630046
]
] | [
67,
49,
49,
49
] | [
1,
1,
1
] | -0.391514 | 0 | 0 | 221 | 221 | [
"Ho",
"In"
] |
mp-9907 | mp-9907 | SrAs3 | # generated using pymatgen
data_SrAs3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22501780
_cell_length_b 6.22501780
_cell_length_c 5.95348871
_cell_angle_alpha 72.26345284
_cell_angle_beta 72.26345284
_cell_angle_gamma 76.97973302
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SrAs3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.74487001
_cell_length_b 7.74860600
_cell_length_c 5.95348871
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.90526511
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4011664755684774,
1.9672368209188067,
3.1607032059428852
],
[
4.811798723278647,
3.8983183597042523,
6.280459134555368
],
[
5.478119044791053,
3.4790484753933164,
3.1036993038105773
],
[
2.4484474841835033,
5.1001354228828335,
4.106369048098753
],
... | [
[
5.670503641155296,
0,
1.8136747987833988
],
[
1.5424615576918277,
5.865555180623059,
1.402469741714855
],
[
0,
0,
6.2250178
]
] | [
38,
38,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.601809 | 0 | 0 | 12 | 12 | [
"Sr",
"As"
] |
mp-1001612 | mp-1001612 | LuSi | # generated using pymatgen
data_LuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55791574
_cell_length_b 5.55791574
_cell_length_c 3.76766100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 135.97591377
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16623000
_cell_length_b 10.30554400
_cell_length_c 3.76766100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
0.9419152500000001,
0.5435086141638474,
1.3444173600926288
],
[
2.8257457500000003,
3.3190244436477796,
2.6519892446276807
],
[
0.9419152500000002,
1.6285289129006537,
4.028312495625666
],
[
2.8257457500000003,
2.2340041449109735,
-0.0319058909053573
]... | [
[
3.767661,
0,
2.3070269919611577e-16
],
[
6.211426895391635e-16,
3.8625330578116275,
-1.5615091352796906
],
[
0,
0,
5.55791574
]
] | [
71,
71,
14,
14
] | [
1,
1,
1
] | -0.764148 | 0 | 0 | 63 | 63 | [
"Lu",
"Si"
] |
mp-1226575 | mp-1226575 | Co12Ge4C | # generated using pymatgen
data_Co12Ge4C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65407200
_cell_length_b 3.65407200
_cell_length_c 14.13721300
_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_Co12Ge4C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65407200
_cell_length_b 3.65407200
_cell_length_c 14.13721300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.8270359999999999,
1.827036,
12.280883835396
],
[
1.8270359999999999,
1.827036,
1.8563291646040003
],
[
1.8270359999999999,
1.827036,
5.337306847168
],
[
1.8270359999999999,
1.827036,
8.799906152832
],
[
1.827036,
0,
1.118736894663492e-1... | [
[
3.654072,
0,
2.237473789326984e-16
],
[
-2.237473789326984e-16,
3.654072,
2.237473789326984e-16
],
[
0,
0,
14.137213
]
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
32,
32,
32,
32,
6
] | [
1,
1,
1
] | -0.034218 | 0 | 0.071577 | 123 | 123 | [
"C",
"Co",
"Ge"
] |
mp-1078857 | mp-1078857 | DyAlCu | # generated using pymatgen
data_DyAlCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03548771
_cell_length_b 7.03548771
_cell_length_c 4.05018600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999726
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyAlCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03548771
_cell_length_b 7.03548771
_cell_length_c 4.05018600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.025093,
2.796949439020443e-16,
2.90895606796599
],
[
2.025093000000001,
2.519229922907517,
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],
[
2.0250930000000014,
3.5736813301913046,
2.0632656501163424
],
[
3.632964438391385e-31,
4.733869177136586e-16,
5.377567995650789
],
[... | [
[
4.050186,
0,
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],
[
2.332712930895392e-15,
6.092911253098821,
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],
[
0,
0,
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]
] | [
66,
66,
66,
13,
13,
13,
29,
29,
29
] | [
1,
1,
1
] | -0.452915 | 0 | 0 | 189 | 189 | [
"Al",
"Cu",
"Dy"
] |
mp-776635 | mp-776635 | Li2FeF5 | # generated using pymatgen
data_Li2FeF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77095891
_cell_length_b 5.77095891
_cell_length_c 7.26222716
_cell_angle_alpha 70.60099768
_cell_angle_beta 70.60099768
_cell_angle_gamma 52.48826937
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2FeF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.35215400
_cell_length_b 5.10380000
_cell_length_c 7.26222716
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.73521831
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.4733091365284516,
1.3742226534820032,
4.872205984624621
],
[
2.630490865181101,
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],
[
-0.0785908643263243,
3.4338617839408188,
4.10434129515118
],
[
0.07859086432632516,
3.4338617839408174,
0.47322771515117945
],... | [
[
5.103800001709552,
0,
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],
[
-2.5519000008547734,
4.808084437422821,
-1.9167934602242003
],
[
0,
0,
7.26222716
]
] | [
3,
3,
3,
3,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.91779 | 3.66 | 0.009724 | 15 | 15 | [
"F",
"Fe",
"Li"
] |
mp-1218966 | mp-1218966 | Sn3Te2Se | # generated using pymatgen
data_Sn3Te2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43370734
_cell_length_b 4.43370734
_cell_length_c 10.91073400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999017
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sn3Te2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43370734
_cell_length_b 4.43370734
_cell_length_c 10.91073400
_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,
5.455367
],
[
2.2168539993809926,
1.2799009997391013,
9.220246695508001
],
[
-1.4000452651352666e-16,
2.5598019994782035,
1.6904873044920008
],
[
2.2168539993809926,
1.2799009997391013,
3.582299472752
],
[
-1.4000452651352666e-16,
2.559... | [
[
4.433707998761983,
0,
1.25596725638995e-15
],
[
-2.2168539993809917,
3.8397029992173057,
2.7148627511435626e-16
],
[
0,
0,
10.910734
]
] | [
50,
50,
50,
52,
52,
34
] | [
1,
1,
1
] | -0.543588 | 0.1058 | 0.010703 | 164 | 164 | [
"Se",
"Sn",
"Te"
] |
mp-1223495 | mp-1223495 | KLa(WO4)2 | # generated using pymatgen
data_KLa(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20792603
_cell_length_b 7.20792603
_cell_length_c 7.20792603
_cell_angle_alpha 134.73337092
_cell_angle_beta 134.73337092
_cell_angle_gamma 65.94476432
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_KLa(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54768200
_cell_length_b 5.54768200
_cell_length_c 12.09393400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.6177919985148623,
1.2606178214965604,
1.4690371416655061
],
[
2.1151477780323895,
2.521235642993121,
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],
[
0.6125035575499163,
3.781853464489682,
1.4690371413121026
],
[
0,
0,
0
],
[
3.3275749706332647,
3.456629193957427,
... | [
[
5.120436218997336,
0,
-2.1349258731577927
],
[
-0.8901406629325566,
5.042471285986243,
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],
[
0,
0,
7.20792603
]
] | [
19,
57,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.622377 | 4.2207 | 0.06121 | 82 | 82 | [
"K",
"La",
"O",
"W"
] |
mp-17869 | mp-17869 | NaCuF3 | # generated using pymatgen
data_NaCuF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45997700
_cell_length_b 5.63379805
_cell_length_c 8.01577424
_cell_angle_alpha 89.29342718
_cell_angle_beta 87.60928453
_cell_angle_gamma 86.29998973
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaCuF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45997700
_cell_length_b 5.63379805
_cell_length_c 8.01577424
_cell_angle_alpha 89.29342718
_cell_angle_beta 87.60928453
_cell_angle_gamma 86.29998973
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8431943818277685,
2.5040924238829376,
2.0654636699130156
],
[
2.9730094284708533,
3.11769980172342,
6.247541045231155
],
[
0.48147320577640246,
5.286362370673329,
2.1400982303746843
],
[
5.334730604522219,
0.3354298549330289,
6.172906484769486
],
[... | [
[
5.455224651018532,
0,
0.22775611396565817
],
[
0.3609791592800898,
5.621792225606358,
0.06947436117851113
],
[
0,
0,
8.01577424
]
] | [
11,
11,
11,
11,
29,
29,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.30923 | 0.0809 | 0 | 2 | 2 | [
"Cu",
"F",
"Na"
] |
mp-1229039 | mp-1229039 | Al3ZnNi12 | # generated using pymatgen
data_Al3ZnNi12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56964700
_cell_length_b 3.56964700
_cell_length_c 14.26318100
_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_Al3ZnNi12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56964700
_cell_length_b 3.56964700
_cell_length_c 14.26318100
_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,
3.56408366828
],
[
0,
0,
7.1315905
],
[
0,
0,
10.699097331719999
],
[
0,
0,
0
],
[
1.7848235,
1.7848235,
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],
[
1.7848235,
1.7848235,
3.5670646731090003
],
[
1.7848235,
1.7848235,
... | [
[
3.569647,
0,
2.185778386317976e-16
],
[
-2.185778386317976e-16,
3.569647,
2.185778386317976e-16
],
[
0,
0,
14.263181
]
] | [
13,
13,
13,
30,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.353053 | 0 | 0.00439 | 123 | 123 | [
"Al",
"Ni",
"Zn"
] |
mp-29736 | mp-29736 | YAlGe | # generated using pymatgen
data_YAlGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61818154
_cell_length_b 5.61818154
_cell_length_c 5.78627300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 137.49226801
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YAlGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07319200
_cell_length_b 10.47210400
_cell_length_c 5.78627300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.036595999876516,
1.9870189014839803,
4.339704750000001
],
[
4.403006567467845e-17,
3.2490330988005613,
1.44656825
],
[
0,
0,
2.8931365
],
[
0,
0,
0
],
[
2.0365959998765164,
1.1058437103560947,
1.4465682500000003
],
[
-8.46380645... | [
[
4.073191999753032,
0,
1.1538413856094682e-15
],
[
-2.036595999876516,
5.236052000284542,
3.4401440199948737e-16
],
[
0,
0,
5.786273
]
] | [
39,
39,
13,
13,
32,
32
] | [
1,
1,
1
] | -0.665102 | 0 | 0 | 63 | 63 | [
"Y",
"Al",
"Ge"
] |
mp-9145 | mp-9145 | Rb2SnSe3 | # generated using pymatgen
data_Rb2SnSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32105600
_cell_length_b 8.09231460
_cell_length_c 9.18673167
_cell_angle_alpha 74.84592878
_cell_angle_beta 71.70350415
_cell_angle_gamma 66.19095739
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Rb2SnSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32105600
_cell_length_b 8.09231460
_cell_length_c 9.18673167
_cell_angle_alpha 74.84592878
_cell_angle_beta 71.70350415
_cell_angle_gamma 66.19095739
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.807906637426776,
3.3795268113979846,
8.779192160889814
],
[
3.8842854135868605,
3.9345638990511254,
4.8213274580535215
],
[
8.464403238143944,
5.837565962367907,
11.864876838561424
],
[
1.227788812869693,
1.4765247480812036,
1.7356427803819108
],
[... | [
[
6.950937666179951,
0,
2.298331245929709
],
[
2.7412543848336863,
7.31409071044911,
2.1154567030136255
],
[
0,
0,
9.18673167
]
] | [
37,
37,
37,
37,
50,
50,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.137569 | 1.6754 | 0 | 2 | 2 | [
"Rb",
"Se",
"Sn"
] |
mp-964 | mp-964 | Cr3S4 | # generated using pymatgen
data_Cr3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57200863
_cell_length_b 6.57200863
_cell_length_c 6.08377820
_cell_angle_alpha 64.04721722
_cell_angle_beta 64.04721722
_cell_angle_gamma 30.64441823
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_Cr3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.67681399
_cell_length_b 3.47326600
_cell_length_c 6.08377820
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.98512387
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0.6802487269998178,
1.519158441105711,
2.4827889905436513
],
[
1.9400881469588334,
3.902244556969735,
0.5089741058264441
],
[
2.5293417870577497,
2.987886991523324,
2.6596469291741207
],
[
1.2111203196797988,
0.10550592374554627,... | [
[
3.349808977020754,
0,
-0.9177998214870325
],
[
-0.7294721030621029,
5.421402998075446,
-2.6624457121428713
],
[
0,
0,
6.572008629999999
]
] | [
24,
24,
24,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.946112 | 0 | 0.000504 | 12 | 12 | [
"Cr",
"S"
] |
mp-1226386 | mp-1226386 | Cr2HgSe3S | # generated using pymatgen
data_Cr2HgSe3S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62292669
_cell_length_b 7.62292669
_cell_length_c 7.62292669
_cell_angle_alpha 120.18918775
_cell_angle_beta 119.82572425
_cell_angle_gamma 89.98737459
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Cr2HgSe3S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60111800
_cell_length_b 7.64299800
_cell_length_c 10.78163401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.8678827354585943,
1.528985472738772,
4.712781196657372
],
[
0.5704547112749508,
1.528979237504376,
2.8162594361594273
],
[
1.6726921167247946,
4.732592787989859,
4.714660981479497
],
[
0.5310891228752941,
1.5025543141366366,
6.699528403037545
],
[
... | [
[
6.589026941098486,
0,
3.789685855968
],
[
2.2037264344199365,
6.23523439540803,
3.791365605909538
],
[
0,
0,
7.622926689856826
]
] | [
24,
24,
24,
24,
80,
80,
34,
34,
34,
34,
34,
34,
16,
16
] | [
1,
1,
1
] | -0.747486 | 0.2728 | 0.013168 | 44 | 44 | [
"Cr",
"Hg",
"S",
"Se"
] |
mp-2410 | mp-2410 | SrAg5 | # generated using pymatgen
data_SrAg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76734724
_cell_length_b 5.76734724
_cell_length_c 4.69222600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999125
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrAg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76734724
_cell_length_b 5.76734724
_cell_length_c 4.69222600
_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
],
[
4.692226000000001,
1.6648898875566682,
2.8836733657441718
],
[
2.346113000000001,
2.4973348313350017,
1.4418364286162575
],
[
2.346113000000001,
2.4973348313350012,
-1.4418371913837418
],
[
2.3461130000000017,
4.994669662670002,
... | [
[
4.692226,
0,
2.873159775887994e-16
],
[
1.9122435931978396e-15,
4.9946696626700025,
-2.883674382767484
],
[
0,
0,
5.767347239999999
]
] | [
38,
47,
47,
47,
47,
47
] | [
1,
1,
1
] | -0.185947 | 0 | 0 | 191 | 191 | [
"Sr",
"Ag"
] |
mp-756147 | mp-756147 | CrInO3 | # generated using pymatgen
data_CrInO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24718300
_cell_length_b 5.45013700
_cell_length_c 7.72987300
_cell_angle_alpha 89.99989555
_cell_angle_beta 90.00006982
_cell_angle_gamma 89.99758950
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CrInO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24718300
_cell_length_b 5.45013700
_cell_length_c 7.72987300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6236229858475744,
0.00006540164394201141,
0.0000354523664252201
],
[
2.623915241752196,
5.450109744482641,
3.86492004871694
],
[
0.0001618716796000124,
2.725073947720804,
0.00009772621846280279
],
[
5.247260914454767,
2.7250194463508524,
3.864873234602... | [
[
5.247182999996102,
0,
-0.0000063941588735769174
],
[
0.00022929360661288169,
5.450136995167617,
0.000009935580149304984
],
[
0,
0,
7.729873
]
] | [
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24,
24,
24,
49,
49,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.130543 | 1.4759 | 0.051283 | 62 | 62 | [
"Cr",
"In",
"O"
] |
mp-1206875 | mp-1206875 | La2Rh2I | # generated using pymatgen
data_La2Rh2I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37060752
_cell_length_b 4.37060752
_cell_length_c 17.82438900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999269
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La2Rh2I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37060752
_cell_length_b 4.37060752
_cell_length_c 17.82438900
_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,
15.939352916916
],
[
0,
0,
1.8850360830839994
],
[
0,
0,
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],
[
0,
0,
10.797230583084
],
[
2.1853040014555436,
1.261685667628957,
8.897649798576
],
[
2.8234422196863384e-16,
2.523371335257914,
8.92673920... | [
[
4.370608002911087,
0,
1.238092482343216e-15
],
[
-2.185304001455544,
3.7850570028868704,
2.6762252548486757e-16
],
[
0,
0,
17.824389
]
] | [
57,
57,
57,
57,
45,
45,
45,
45,
53,
53
] | [
1,
1,
1
] | -1.004597 | 0 | 0.014392 | 194 | 194 | [
"I",
"La",
"Rh"
] |
mp-1186521 | mp-1186521 | Pm3Ho | # generated using pymatgen
data_Pm3Ho
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30101571
_cell_length_b 7.30101571
_cell_length_c 5.92435400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999741
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pm3Ho
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30101571
_cell_length_b 7.30101571
_cell_length_c 5.92435400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.443265500000002,
5.263671503478639,
-1.8159307683774777
],
[
4.443265500000001,
2.1183874796565805,
-9.575964331944641e-8
],
[
4.443265500000002,
5.263671503478639,
1.8159302924991834
],
[
1.4810885000000005,
1.0591937398282898,
5.4664383375585075
],... | [
[
5.924354,
0,
3.6276205815579094e-16
],
[
2.420752395805804e-15,
6.3228652433069295,
-3.6505081408189706
],
[
0,
0,
7.30101571
]
] | [
61,
61,
61,
61,
61,
61,
67,
67
] | [
1,
1,
1
] | 0.02539 | 0 | 0.02539 | 194 | 194 | [
"Ho",
"Pm"
] |
mp-8607 | mp-8607 | Na(Cu2Sb)2 | # generated using pymatgen
data_Na(Cu2Sb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.77912274
_cell_length_b 8.77912274
_cell_length_c 8.77912244
_cell_angle_alpha 28.23713314
_cell_angle_beta 28.23713314
_cell_angle_gamma 28.23713148
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Na(Cu2Sb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28297009
_cell_length_b 4.28297009
_cell_length_c 25.27103975
_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
],
[
0.8691626419328344,
0.5229855029318786,
5.323580711924968
],
[
5.229839118888127,
3.146856422363215,
5.545024857778047
],
[
2.7410926583710475,
1.6493480660111506,
6.660445544702258
],
[
3.357909102449914,
2.0204938592839445,
... | [
[
4.153594655490878,
0,
1.0447415648515097
],
[
1.945407105330084,
3.6698419252950942,
1.0447415648515097
],
[
0,
0,
8.77912244
]
] | [
11,
29,
29,
29,
29,
51,
51
] | [
1,
1,
1
] | -0.154241 | 0 | 0 | 166 | 166 | [
"Cu",
"Na",
"Sb"
] |
mp-989651 | mp-989651 | HfTeSe4 | # generated using pymatgen
data_HfTeSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86678400
_cell_length_b 6.62686200
_cell_length_c 6.84873844
_cell_angle_alpha 89.63047616
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HfTeSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62686200
_cell_length_b 3.86678400
_cell_length_c 6.84873844
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.36952384
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.933392,
0,
3.42436922
],
[
0,
0,
0
],
[
-3.103092295893687e-16,
5.067734301929635,
2.3841781348163735
],
[
1.933392,
1.6063643280058595,
1.2621726541299214
],
[
1.9333919999999998,
5.020359850775526,
5.629304824209405
],
[
-9.54... | [
[
3.866784,
0,
2.3677223242970997e-16
],
[
-4.0576982771884985e-16,
6.6267241787813855,
0.04273903833932692
],
[
0,
0,
6.84873844
]
] | [
72,
52,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.974258 | 0.9563 | 0.027953 | 10 | 10 | [
"Hf",
"Te",
"Se"
] |
mp-1221799 | mp-1221799 | Mn3Cu2NiO8 | # generated using pymatgen
data_Mn3Cu2NiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94782940
_cell_length_b 5.94782940
_cell_length_c 5.94782970
_cell_angle_alpha 59.98379137
_cell_angle_beta 59.98379137
_cell_angle_gamma 59.98378961
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Mn3Cu2NiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94637216
_cell_length_b 5.94637216
_cell_length_c 14.57093183
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.292335696354928,
4.855390670139709,
4.458686910495131
],
[
3.433700310468782,
2.4276953350698545,
2.972457940330087
],
[
0.8586353858861453,
2.427695335069854,
1.486228970165044
],
[
0.846276645918757,
0.5983346476719863,
4.481556623607534
],
[
... | [
[
5.150129849165274,
0,
2.972457940330087
],
[
1.7172707717722908,
4.855390670139709,
2.972457940330087
],
[
0,
0,
5.9478297
]
] | [
25,
25,
25,
29,
29,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.554489 | 0 | 0.012449 | 166 | 166 | [
"Cu",
"Mn",
"Ni",
"O"
] |
mp-9205 | mp-9205 | KSeO2F | # generated using pymatgen
data_KSeO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17178000
_cell_length_b 4.56979400
_cell_length_c 7.41713160
_cell_angle_alpha 71.52937418
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KSeO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56979400
_cell_length_b 6.17178000
_cell_length_c 7.37698358
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.51309767
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.668783679168563,
1.542945,
3.818879594746321
],
[
0.6891920757637742,
4.6288350000000005,
2.182944169005867
],
[
2.4944704583172297,
1.542945,
0.3932827957996407
],
[
1.8635052966151069,
4.6288350000000005,
5.608540967952547
],
[
1.542078436834... | [
[
4.357975754932338,
0,
-1.3751598168423627
],
[
-3.7791253110208256e-16,
6.17178,
3.7791253110208256e-16
],
[
0,
0,
7.376983580594551
]
] | [
19,
19,
34,
34,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -1.938896 | 3.497 | 0 | 11 | 11 | [
"F",
"K",
"O",
"Se"
] |
mp-29764 | mp-29764 | RbHF2 | # generated using pymatgen
data_RbHF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59664437
_cell_length_b 5.59664437
_cell_length_c 5.59664437
_cell_angle_alpha 115.50621401
_cell_angle_beta 115.50621401
_cell_angle_gamma 97.97737380
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbHF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97238800
_cell_length_b 5.97238800
_cell_length_c 7.34512600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | [
[
2.7705992282054006,
3.475404384814874,
1.204982672991145
],
[
-0.7601960932315694,
1.1584681282716245,
1.2049826735650124
],
[
1.0052015674869157,
2.3169362565432485,
-1.5933395117219213
],
[
-0.5151906189762233,
4.633872513086497,
0.8166258354081035
]... | [
[
5.051187507900109,
0,
-2.409965347703892
],
[
-3.040784372926278,
4.633872513086498,
-0.7767136757399511
],
[
0,
0,
5.596644370000001
]
] | [
37,
37,
1,
1,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.487119 | 6.7 | 0 | 140 | 140 | [
"F",
"H",
"Rb"
] |
mp-12598 | mp-12598 | PrPt3 | # generated using pymatgen
data_PrPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22180900
_cell_length_b 4.22180900
_cell_length_c 4.22180900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_PrPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22180900
_cell_length_b 4.22180900
_cell_length_c 4.22180900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
0,
0,
0
],
[
-1.292556219615372e-16,
2.1109045,
2.1109045
],
[
2.1109045,
2.1109045,
2.585112439230744e-16
],
[
2.1109045,
0,
2.1109045
]
] | [
[
4.221809,
0,
2.585112439230744e-16
],
[
-2.585112439230744e-16,
4.221809,
2.585112439230744e-16
],
[
0,
0,
4.221809
]
] | [
59,
78,
78,
78
] | [
1,
1,
1
] | -0.807296 | 0 | 0.051968 | 221 | 221 | [
"Pr",
"Pt"
] |
mp-977545 | mp-977545 | ZrTc2W | # generated using pymatgen
data_ZrTc2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53536027
_cell_length_b 4.53536027
_cell_length_c 4.53536027
_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_ZrTc2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41396800
_cell_length_b 6.41396800
_cell_length_c 6.41396800
_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
],
[
3.9277372091346505,
2.777329615297836,
6.803040405000001
],
[
1.3092457363782166,
0.9257765384326113,
2.267680135000001
],
[
2.6184914727564337,
1.8515530768652242,
4.535360270000002
]
] | [
[
3.9277372091346505,
0,
2.2676801350000004
],
[
1.309245736378217,
3.7031061537304484,
2.2676801350000004
],
[
0,
0,
4.53536027
]
] | [
40,
43,
43,
74
] | [
1,
1,
1
] | -0.259883 | 0 | 0 | 225 | 225 | [
"Zr",
"Tc",
"W"
] |
mp-1206742 | mp-1206742 | ErHSe | # generated using pymatgen
data_ErHSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80694964
_cell_length_b 3.80694964
_cell_length_c 3.88114500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999382
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErHSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80694964
_cell_length_b 3.80694964
_cell_length_c 3.88114500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.9034749978048504,
1.0989716655041133,
7.966502542366048e-16
],
[
9.586211453455005e-16,
2.1979433310082266,
1.9405725000000005
]
] | [
[
3.8069499956096995,
0,
1.0784211640763779e-15
],
[
-1.9034749978048486,
3.29691499651234,
2.3310843455705844e-16
],
[
0,
0,
3.881145
]
] | [
68,
1,
34
] | [
1,
1,
1
] | -1.637481 | 1.5355 | 0 | 187 | 187 | [
"Er",
"H",
"Se"
] |
mp-31379 | mp-31379 | Zr2Sb | # generated using pymatgen
data_Zr2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50837966
_cell_length_b 8.50837966
_cell_length_c 8.50837966
_cell_angle_alpha 151.82777221
_cell_angle_beta 151.82777221
_cell_angle_gamma 40.26486573
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zr2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14153800
_cell_length_b 4.14153800
_cell_length_c 15.97702800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.8905441139912926,
2.0045179143524305,
6.996428704418693
],
[
1.7555789061144689,
4.009035828704861,
6.996428704273594
],
[
2.5501768563271425,
2.7161338010550296,
1.6547240851668201
],
[
1.2139051570766985,
1.2929020276498315,
4.837720967294704
],
... | [
[
4.017006214578744,
0,
-1.0079673036241377
],
[
-0.2529242011749034,
4.009035828704861,
-1.0079673039143369
],
[
0,
0,
8.50837966
]
] | [
40,
40,
40,
40,
51,
51
] | [
1,
1,
1
] | -0.709769 | 0 | 0 | 139 | 139 | [
"Zr",
"Sb"
] |
mp-778194 | mp-778194 | Ge2N2O | # generated using pymatgen
data_Ge2N2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67128504
_cell_length_b 5.67128504
_cell_length_c 5.97426736
_cell_angle_alpha 62.21404760
_cell_angle_beta 62.21404760
_cell_angle_gamma 56.99438230
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ge2N2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.96831000
_cell_length_b 5.41171800
_cell_length_c 5.97426736
_cell_angle_alpha 90.00000000
_cell_angle_beta 122.03500339
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.169058767516956,
0.31584976336823417,
3.5829787302943545
],
[
2.242659233270207,
0.31584976336823417,
0.5958450502943545
],
[
0.4073183670472481,
1.7868914951054615,
2.609253190161258
],
[
-0.4073183670472441,
1.7868914951054615,
-0.3778804898387416
... | [
[
5.41171800078716,
0,
3.3137215637760545e-16
],
[
-2.705859000393581,
4.225188797498932,
-2.6437815152554465
],
[
0,
0,
5.97426736
]
] | [
32,
32,
32,
32,
7,
7,
7,
7,
8,
8
] | [
1,
1,
1
] | -0.783824 | 2.4588 | 0.034816 | 9 | 9 | [
"Ge",
"N",
"O"
] |
mp-1070314 | mp-1070314 | Eu(CdAs)2 | # generated using pymatgen
data_Eu(CdAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50779030
_cell_length_b 4.50779030
_cell_length_c 7.31064300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000439
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Eu(CdAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50779030
_cell_length_b 4.50779030
_cell_length_c 7.31064300
_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
],
[
-2.4083660994697987e-16,
2.6025740007198297,
4.636431722529001
],
[
2.2538950004431757,
1.3012870003599146,
2.674211277471001
],
[
-2.4083660994697987e-16,
2.6025740007198297,
1.7726116082100003
],
[
2.2538950004431757,
1.3012870... | [
[
4.507790000886351,
0,
1.2769529796225121e-15
],
[
-2.253895000443176,
3.9038610010797443,
2.7602254810612436e-16
],
[
0,
0,
7.310643
]
] | [
63,
48,
48,
33,
33
] | [
1,
1,
1
] | -0.620996 | 0 | 0 | 164 | 164 | [
"As",
"Cd",
"Eu"
] |
mp-8670 | mp-8670 | Ca3CrN3 | # generated using pymatgen
data_Ca3CrN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64972071
_cell_length_b 6.64972071
_cell_length_c 5.06085300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 101.23803183
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca3CrN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.43815000
_cell_length_b 10.27972600
_cell_length_c 5.06085300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7956397499999994,
5.41663768492181,
2.8840941559388766
],
[
1.26521325,
0.6964295039321137,
5.801299613169434
],
[
1.2652132499999997,
3.8844184229741807,
4.75071114942749
],
[
3.7956397499999994,
5.825789529315498,
-0.4475126990654629
],
[
1.2... | [
[
5.060853,
0,
3.09887871370264e-16
],
[
-3.9937073312023167e-16,
6.522219033247612,
-1.2959337958960293
],
[
0,
0,
6.64972071
]
] | [
20,
20,
20,
20,
20,
20,
24,
24,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.077397 | 0 | 0 | 63 | 63 | [
"Ca",
"Cr",
"N"
] |
mp-1187319 | mp-1187319 | Tb3Sm | # generated using pymatgen
data_Tb3Sm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25694772
_cell_length_b 7.25694772
_cell_length_c 5.80986900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999746
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tb3Sm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25694772
_cell_length_b 7.25694772
_cell_length_c 5.80986900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.357401750000002,
5.2419184717134275,
-1.8223286590891845
],
[
4.357401750000001,
2.085559252493401,
-0.000003720929541156901
],
[
4.357401750000002,
5.241918471713427,
1.8223209373786964
],
[
1.4524672499999998,
1.042782768597321,
5.450802240479819
]... | [
[
5.809869,
0,
3.557518737157717e-16
],
[
2.4061410450761104e-15,
6.284701240310747,
-3.6284741386093646
],
[
0,
0,
7.256947719999999
]
] | [
65,
65,
65,
65,
65,
65,
62,
62
] | [
1,
1,
1
] | 0.021596 | 0 | 0.021596 | 194 | 194 | [
"Sm",
"Tb"
] |
mp-865920 | mp-865920 | YbPmZn2 | # generated using pymatgen
data_YbPmZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13566281
_cell_length_b 5.13566281
_cell_length_c 5.13566281
_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_YbPmZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26292400
_cell_length_b 7.26292400
_cell_length_c 7.26292400
_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
],
[
2.9650763058206495,
2.096625562581338,
5.1356628099999995
],
[
4.447614458730974,
3.1449383438720075,
7.703494215
],
[
1.482538152910324,
1.0483127812906685,
2.5678314049999993
]
] | [
[
4.447614458730974,
0,
2.567831405
],
[
1.4825381529103239,
4.193251125162678,
2.567831405
],
[
0,
0,
5.1356628099999995
]
] | [
70,
61,
30,
30
] | [
1,
1,
1
] | -0.340584 | 0 | 0 | 225 | 225 | [
"Yb",
"Pm",
"Zn"
] |
mp-980062 | mp-980062 | YbErZn2 | # generated using pymatgen
data_YbErZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03631007
_cell_length_b 5.03631007
_cell_length_c 5.03631007
_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_YbErZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12241801
_cell_length_b 7.12241801
_cell_length_c 7.12241801
_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
],
[
2.9077149746369226,
2.0560649763234378,
5.03631007
],
[
4.361572461955384,
3.0840974644851573,
7.554465105
],
[
1.4538574873184593,
1.028032488161719,
2.518155034999999
]
] | [
[
4.361572461955384,
0,
2.5181550350000004
],
[
1.4538574873184615,
4.112129952646876,
2.5181550350000004
],
[
0,
0,
5.03631007
]
] | [
70,
68,
30,
30
] | [
1,
1,
1
] | -0.336196 | 0 | 0.004187 | 225 | 225 | [
"Yb",
"Er",
"Zn"
] |
mp-978522 | mp-978522 | SmYIr2 | # generated using pymatgen
data_SmYIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91233021
_cell_length_b 4.91233021
_cell_length_c 4.91233021
_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_SmYIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94708401
_cell_length_b 6.94708401
_cell_length_c 6.94708401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8361351690918295,
2.00545041042649,
4.912330209999999
],
[
0,
0,
0
],
[
4.254202753637745,
3.0081756156397343,
7.368495314999998
],
[
1.418067584545915,
1.0027252052132438,
2.4561651049999993
]
] | [
[
4.254202753637746,
0,
2.4561651049999993
],
[
1.4180675845459145,
4.010900820852979,
2.4561651049999993
],
[
0,
0,
4.9123302099999995
]
] | [
62,
39,
77,
77
] | [
1,
1,
1
] | -0.723346 | 0 | 0.043053 | 225 | 225 | [
"Ir",
"Sm",
"Y"
] |
mp-675087 | mp-675087 | Ti3Fe5O12 | # generated using pymatgen
data_Ti3Fe5O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15678000
_cell_length_b 5.54432585
_cell_length_c 7.59441390
_cell_angle_alpha 95.32044376
_cell_angle_beta 90.23487490
_cell_angle_gamma 90.03179812
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ti3Fe5O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15678000
_cell_length_b 5.54432585
_cell_length_c 7.59441390
_cell_angle_alpha 95.32044376
_cell_angle_beta 90.23487490
_cell_angle_gamma 90.03179812
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.013203894125041984,
3.9342716784858096,
4.510571514847671
],
[
5.1344320227443445,
3.841721557827816,
0.7152352289076325
],
[
2.6098930750791767,
1.1987186579133873,
4.841300573869253
],
[
5.155546444635572,
1.576918253270289,
6.4128446459880335
],
... | [
[
5.156736671270813,
0,
0.02113933704779423
],
[
0.005184518732574229,
5.520436663166903,
-0.5141024214165879
],
[
0,
0,
7.5944139
]
] | [
22,
22,
22,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.428121 | 1.4199 | 0.04594 | 1 | 1 | [
"Fe",
"O",
"Ti"
] |
mvc-8370 | mvc-8370 | Ge2MoO6 | # generated using pymatgen
data_Ge2MoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81748041
_cell_length_b 6.81748041
_cell_length_c 5.67306698
_cell_angle_alpha 77.44223186
_cell_angle_beta 77.44223186
_cell_angle_gamma 83.82361531
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ge2MoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.14678200
_cell_length_b 9.10796200
_cell_length_c 5.67306698
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.98779956
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.156241467831052,
4.086430392029547,
6.133418621135685
],
[
1.7306010162396053,
1.3929446018679634,
3.0985055366690775
],
[
4.736335647422984,
2.5546083872101244,
2.6510117834658407
],
[
5.1619760990144306,
5.2480941773717085,
5.685924867932449
],
[... | [
[
5.537351826419851,
0,
1.233460056106829
],
[
1.3552252888341851,
6.64103877923967,
0.7334899384946966
],
[
0,
0,
6.817480410000001
]
] | [
32,
32,
32,
32,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.998701 | 1.5548 | 0.059848 | 15 | 15 | [
"Ge",
"Mo",
"O"
] |
mp-16481 | mp-16481 | TiAlAu | # generated using pymatgen
data_TiAlAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46056063
_cell_length_b 4.46056063
_cell_length_c 5.76799500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000931
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiAlAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46056063
_cell_length_b 4.46056063
_cell_length_c 5.76799500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
2.8839975
],
[
2.230280001153607,
1.2876530006333338,
4.325996250000001
],
[
-1.2752969052012737e-15,
2.5753060012666675,
1.4419987500000007
],
[
2.230280001153607,
1.2876530006333338,
1.4419987500000009
],
[
-1... | [
[
4.460560002307215,
0,
1.2635738099182145e-15
],
[
-2.2302800011536092,
3.862959001900001,
2.7313056489661008e-16
],
[
0,
0,
5.767995
]
] | [
22,
22,
13,
13,
79,
79
] | [
1,
1,
1
] | -0.497712 | 0 | 0 | 194 | 194 | [
"Ti",
"Al",
"Au"
] |
mp-1077901 | mp-1077901 | InCo3SnS2 | # generated using pymatgen
data_InCo3SnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48997584
_cell_length_b 5.48997584
_cell_length_c 5.48997607
_cell_angle_alpha 57.84896430
_cell_angle_beta 57.84896430
_cell_angle_gamma 57.84896282
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_InCo3SnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31052411
_cell_length_b 5.31052411
_cell_length_c 13.66211988
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.1312330397784587,
2.179356871163757,
5.313457349567564
],
[
3.1312330397784587,
2.179356871163757,
2.568469314567564
],
[
3.938426869380682,
4.358713742327515,
3.852703971851346
],
[
0.807193829602223,
2.1793568711637574,
1.2842346572837826
],
[
... | [
[
4.648078420352472,
0,
2.5684693145675634
],
[
1.614387659204446,
4.358713742327515,
2.568469314567564
],
[
0,
0,
5.48997607
]
] | [
49,
27,
27,
27,
50,
16,
16
] | [
1,
1,
1
] | -0.510011 | 0.2313 | 0 | 166 | 166 | [
"Co",
"In",
"S",
"Sn"
] |
mp-1113329 | mp-1113329 | CsRb2VF6 | # generated using pymatgen
data_CsRb2VF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72572800
_cell_length_b 6.72572773
_cell_length_c 6.72572794
_cell_angle_alpha 60.00000299
_cell_angle_beta 59.99999972
_cell_angle_gamma 59.99999869
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsRb2VF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.51161563
_cell_length_b 9.51161563
_cell_length_c 9.51161563
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.8831009024909595,
2.7457669989269093,
6.725727695539292
],
[
5.8246513537364395,
4.118650498390364,
10.088591543308938
],
[
1.941550451245477,
1.3728834994634547,
3.3628638477696455
],
[
0,
0,
0
],
[
2.7425138648878304,
4.358800771650509,
... | [
[
5.824651228474815,
0,
3.3628635959131286
],
[
1.9415505765071035,
5.491533997853819,
3.3628640633391877
],
[
0,
0,
6.725727731826268
]
] | [
55,
37,
37,
23,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.002305 | 0 | 0.074866 | 225 | 225 | [
"Cs",
"F",
"Rb",
"V"
] |
mp-1076718 | mp-1076718 | Sr2Mn2O5 | # generated using pymatgen
data_Sr2Mn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45263118
_cell_length_b 5.45222321
_cell_length_c 9.26831984
_cell_angle_alpha 107.08225918
_cell_angle_beta 107.08603579
_cell_angle_gamma 90.02654295
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sr2Mn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45222321
_cell_length_b 5.45263118
_cell_length_c 16.86031023
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.41420696857792,
1.96447715490508,
5.197564945953336
],
[
0.3109939419154203,
3.110791837094315,
0.9032928759940475
],
[
1.6249755361881857,
4.564370136486322,
5.174346382607161
],
[
3.1009585301512095,
0.5257221809271715,
0.9210614449846695
],
[
... | [
[
5.21169300919973,
0,
-1.6015598363849457
],
[
-0.4949463331243686,
5.1884233161002244,
-1.6020232224853919
],
[
0,
0,
9.26831984
]
] | [
38,
38,
38,
38,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.547988 | 0 | 0.023967 | 46 | 46 | [
"Mn",
"O",
"Sr"
] |
mp-8110 | mp-8110 | AlBO3 | # generated using pymatgen
data_AlBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31443590
_cell_length_b 5.31443590
_cell_length_c 5.31443592
_cell_angle_alpha 50.16091164
_cell_angle_beta 50.16091164
_cell_angle_gamma 50.16091429
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | # generated using pymatgen
data_AlBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50547789
_cell_length_b 4.50547789
_cell_length_c 13.90291584
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.83704495067224,
1.8783570647469705,
4.567047202756001
],
[
0,
0,
0
],
[
4.25556742600836,
2.8175355971204556,
6.850570804134001
],
[
1.41852247533612,
0.9391785323734853,
2.2835236013780005
],
[
3.152769129124893,
0.21752877495421716,
5... | [
[
4.080671796221106,
0,
1.9098292427560006
],
[
1.5934181051233747,
3.756714129493941,
1.9098292427560006
],
[
0,
0,
5.31443592
]
] | [
13,
13,
5,
5,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.118358 | 5.8626 | 0.03289 | 167 | 167 | [
"Al",
"B",
"O"
] |
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