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-768222 | mp-768222 | BaY2F8 | # generated using pymatgen
data_BaY2F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79273215
_cell_length_b 7.79273215
_cell_length_c 7.79273215
_cell_angle_alpha 139.25132352
_cell_angle_beta 139.25132352
_cell_angle_gamma 58.99184140
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaY2F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42611400
_cell_length_b 5.42611400
_cell_length_c 13.56544401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.3765998250944607,
1.5815882928418905,
3.706645918532624
],
[
3.008453610685683,
3.4564402257510776,
0.3078589541559511
],
[
3.5763304168672843,
3.835667746431126,
-1.6893831034176185
],
[
1.3768843562353754,
5.020007490581962,
... | [
[
5.086645538184441,
0,
-1.8891136388119327
],
[
-0.7015921024042969,
5.038028518592969,
-1.8891136384994904
],
[
0,
0,
7.792732149999999
]
] | [
56,
39,
39,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.308746 | 7.0203 | 0.076047 | 82 | 82 | [
"Ba",
"F",
"Y"
] |
mp-1521788 | mp-1521788 | KSrPrSbO6 | # generated using pymatgen
data_KSrPrSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12506032
_cell_length_b 6.12506032
_cell_length_c 6.12506032
_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_KSrPrSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.66214337
_cell_length_b 8.66214337
_cell_length_c 8.66214337
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7681526122773457,
1.250272702314022,
3.062530159999999
],
[
5.304457836832043,
3.750818106942063,
9.187590479999999
],
[
0,
0,
0
],
[
3.5363052245546953,
2.500545404628042,
6.125060319999999
],
[
2.720611584160907,
3.6541104136144194,
4... | [
[
5.304457836832044,
0,
3.0625301599999992
],
[
1.7681526122773468,
5.001090809256084,
3.062530159999999
],
[
0,
0,
6.12506032
]
] | [
19,
38,
59,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.550926 | 0 | 0.06015 | 216 | 216 | [
"K",
"O",
"Pr",
"Sb",
"Sr"
] |
mp-973981 | mp-973981 | LuBrO | # generated using pymatgen
data_LuBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75009100
_cell_length_b 3.75009100
_cell_length_c 8.81103200
_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_LuBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75009100
_cell_length_b 3.75009100
_cell_length_c 8.81103200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
-1.1481342349153242e-16,
1.8750455,
3.3028417782960005
],
[
1.8750455,
0,
5.508190221704001
],
[
1.8750455,
0,
1.6461474864960002
],
[
-1.1481342349153242e-16,
1.8750455,
7.164884513504001
],
[
0,
0,
4.405516
],
[
1.87504549999999... | [
[
3.750091,
0,
2.2962684698306484e-16
],
[
-2.2962684698306484e-16,
3.750091,
2.2962684698306484e-16
],
[
0,
0,
8.811032
]
] | [
71,
71,
35,
35,
8,
8
] | [
1,
1,
1
] | -3.357267 | 4.4252 | 0 | 129 | 129 | [
"Br",
"Lu",
"O"
] |
mp-1184754 | mp-1184754 | K2RbBi | # generated using pymatgen
data_K2RbBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23292849
_cell_length_b 6.23292849
_cell_length_c 6.23292849
_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_K2RbBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.81469200
_cell_length_b 8.81469200
_cell_length_c 8.81469200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.397874412311781,
3.816873600939011,
9.349392734999999
],
[
1.7992914707705945,
1.2722912003130058,
3.116464244999999
],
[
0,
0,
0
],
[
3.5985829415411876,
2.5445824006260085,
6.232928489999999
]
] | [
[
5.397874412311782,
0,
3.116464244999999
],
[
1.7992914707705927,
5.089164801252014,
3.1164642449999986
],
[
0,
0,
6.232928489999999
]
] | [
19,
19,
37,
83
] | [
1,
1,
1
] | -0.342232 | 0.1399 | 0.007558 | 225 | 225 | [
"Bi",
"K",
"Rb"
] |
mp-1066856 | mp-1066856 | AgO | # generated using pymatgen
data_AgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29887655
_cell_length_b 3.29887655
_cell_length_c 5.64565251
_cell_angle_alpha 86.68111887
_cell_angle_beta 86.68111887
_cell_angle_gamma 80.73061486
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgO... | # generated using pymatgen
data_AgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02703001
_cell_length_b 4.27309201
_cell_length_c 5.64565251
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.35764808
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgO... | [
[
0.2605945417053791,
1.6259208422714315,
2.918317210255971
],
[
2.1678609087904475,
3.251841684542863,
5.932125375767913
],
[
3.2244805591518713,
0.08077899928572999,
1.6023950380119416
],
[
0.5900521750182657,
3.1710626852571338,
4.425221293011942
]
] | [
[
3.2933436507593785,
0,
0.19098191051194224
],
[
0.5211890834107582,
3.251841684542863,
0.19098191051194224
],
[
0,
0,
5.64565251
]
] | [
47,
47,
8,
8
] | [
1,
1,
1
] | -0.439043 | 0 | 0.006083 | 15 | 15 | [
"Ag",
"O"
] |
mp-1225162 | mp-1225162 | EuSi3Ni | # generated using pymatgen
data_EuSi3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65025517
_cell_length_b 5.65025517
_cell_length_c 5.65025517
_cell_angle_alpha 137.07147505
_cell_angle_beta 137.07147505
_cell_angle_gamma 62.32809632
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_EuSi3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13509200
_cell_length_b 4.13509200
_cell_length_c 9.66972400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.211389491044531,
3.7529861400799556,
2.517267933335505
],
[
2.7076936709830877,
0.9156833282783032,
1.236218948079448
],
[
0.4860690917502939,
2.816703358751445,
1.236218947940741
],
[
1.2898190893417285,
1.5073453964425811,
3.2803953680172424
],
[... | [
[
3.848306778489874,
0,
-1.513116251873665
],
[
-0.5949423799757133,
3.802040060946284,
-1.5131162521510788
],
[
0,
0,
5.650255169999999
]
] | [
63,
14,
14,
14,
28
] | [
1,
1,
1
] | -0.524577 | 0 | 0 | 107 | 107 | [
"Eu",
"Ni",
"Si"
] |
mp-1215777 | mp-1215777 | Zn2CrFe3O8 | # generated using pymatgen
data_Zn2CrFe3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03905317
_cell_length_b 6.03905317
_cell_length_c 6.03905306
_cell_angle_alpha 59.85565271
_cell_angle_beta 59.85565271
_cell_angle_gamma 59.85564919
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Zn2CrFe3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02587214
_cell_length_b 6.02587214
_cell_length_c 14.80871561
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.356963010633978,
3.0774848741492327,
4.509623973371327
],
[
2.611223295386634,
1.8444040435884193,
7.542149114223417
],
[
0,
0,
0
],
[
2.611174835088666,
5.403945164855244e-17,
4.522706536898685
],
[
0.8729183179216401,
2.4609444588688256,
... | [
[
5.222349670177332,
0,
3.006360013797371
],
[
1.7458366358432802,
4.921888917737651,
3.006360013797371
],
[
0,
0,
6.03905306
]
] | [
30,
30,
24,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.872322 | 1.6588 | 0.006657 | 166 | 166 | [
"Cr",
"Fe",
"O",
"Zn"
] |
mp-1184184 | mp-1184184 | Er3In | # generated using pymatgen
data_Er3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85983889
_cell_length_b 6.85983889
_cell_length_c 5.48663400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000857
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Er3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85983889
_cell_length_b 6.85983889
_cell_length_c 5.48663400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3716585000000003,
1.0111231782147707,
1.7513170198554702
],
[
1.3716585000000014,
3.9185538159438376,
3.429923461036048
],
[
1.3716585000000003,
1.0111231782147707,
5.10852903246036
],
[
4.114975500000002,
4.929671053364379,
1.6786033137371836
],
[... | [
[
5.486634,
0,
3.359594383096519e-16
],
[
2.274473884178971e-15,
5.940794231579149,
-3.429918556407347
],
[
0,
0,
6.85983889
]
] | [
68,
68,
68,
68,
68,
68,
49,
49
] | [
1,
1,
1
] | -0.244562 | 0 | 0.012525 | 194 | 194 | [
"Er",
"In"
] |
mp-1210050 | mp-1210050 | NaV4(CuO4)3 | # generated using pymatgen
data_NaV4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35704389
_cell_length_b 6.35704389
_cell_length_c 6.35704389
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_NaV4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34048200
_cell_length_b 7.34048200
_cell_length_c 7.34048200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
2.996739229194295,
1.5364608586084696e-16,
-1.0595073154697525
],
[
3.4496049010053386e-17,
5.974890953255317e-17,
3.178521945
],
[
-1.4983696145971477,
2.5952523004243297,
5.297536575234876
],
[
1.498369614597147,
2.595252300424... | [
[
5.99347845838859,
0,
-2.1190146309395055
],
[
-2.996739229194296,
5.19050460084866,
-2.119014629530248
],
[
0,
0,
6.35704389
]
] | [
11,
23,
23,
23,
23,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.916256 | 0 | 0.077604 | 204 | 204 | [
"Cu",
"Na",
"O",
"V"
] |
mp-975170 | mp-975170 | RbHg3 | # generated using pymatgen
data_RbHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64303794
_cell_length_b 7.64303794
_cell_length_c 5.64681800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999947
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64303794
_cell_length_b 7.64303794
_cell_length_c 5.64681800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.411704500000001,
4.4127100356521805,
-4.0818647438284784e-8
],
[
4.235113500000001,
2.206355017826091,
3.8215189495906765
],
[
4.2351135000000015,
5.66076343410074,
-2.1616995805284964
],
[
4.235113500000001,
1.916596619690007,
-0.000003839247956993066... | [
[
5.646818,
0,
3.4576787945338293e-16
],
[
2.534154527990814e-15,
6.61906505347827,
-3.821519031227971
],
[
0,
0,
7.64303794
]
] | [
37,
37,
80,
80,
80,
80,
80,
80
] | [
1,
1,
1
] | -0.216984 | 0 | 0.015552 | 194 | 194 | [
"Hg",
"Rb"
] |
mp-1178162 | mp-1178162 | HoBiO3 | # generated using pymatgen
data_HoBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13212136
_cell_length_b 6.13212136
_cell_length_c 6.13212112
_cell_angle_alpha 58.55441475
_cell_angle_beta 58.55441475
_cell_angle_gamma 58.55441423
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99764997
_cell_length_b 5.99764997
_cell_length_c 15.18258172
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.456708978548158,
3.8173020307432535,
8.663552452378527
],
[
1.9441649947052042,
1.3600624500159284,
2.6644283511404083
],
[
6.958623610423631,
4.867983274108126,
5.984675647897889
],
[
3.4460796265806777,
2.4107436933808026,
6.11767266665977
],
[
... | [
[
5.231533521017945,
0,
2.9330635412381176
],
[
1.793554446667963,
4.91447916145465,
2.9330635412381176
],
[
0,
0,
6.13212112
]
] | [
67,
67,
83,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.806042 | 3.2235 | 0.031655 | 161 | 161 | [
"Bi",
"Ho",
"O"
] |
mp-7899 | mp-7899 | BaCdO2 | # generated using pymatgen
data_BaCdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71956600
_cell_length_b 6.26019300
_cell_length_c 12.18911800
_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_BaCdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71956600
_cell_length_b 6.26019300
_cell_length_c 12.18911800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9298914999999996,
5.613389859240001,
10.438468116368002
],
[
2.7896745,
0.64680314076,
1.7506498836320004
],
[
0.9298914999999999,
2.4832933592399997,
7.845208883632
],
[
2.7896744999999994,
3.77689964076,
4.343909116368001
],
[
2.7896745,
... | [
[
3.719566,
0,
2.277577298058662e-16
],
[
-3.8332626597473334e-16,
6.260193,
3.8332626597473334e-16
],
[
0,
0,
12.189118
]
] | [
56,
56,
56,
56,
48,
48,
48,
48,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.145976 | 0.9754 | 0 | 62 | 62 | [
"Ba",
"Cd",
"O"
] |
mp-755698 | mp-755698 | HfP2O7 | # generated using pymatgen
data_HfP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03334400
_cell_length_b 7.15329483
_cell_length_c 8.44067400
_cell_angle_alpha 91.33146893
_cell_angle_beta 92.85095213
_cell_angle_gamma 107.16566903
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HfP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03334400
_cell_length_b 7.15329483
_cell_length_c 8.44067400
_cell_angle_alpha 91.33146893
_cell_angle_beta 92.85095213
_cell_angle_gamma 107.16566903
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.4525142187695304,
3.4146284826361466,
4.012054340658654
],
[
2.353119017656646,
0.9249955389182711,
6.277587816581579
],
[
-0.9816540282458962,
5.127392471012507,
5.676813800849287
],
[
3.886682465784957,
1.701864494259786,
... | [
[
5.027114235998436,
0,
-0.2503483184642065
],
[
-2.1220857984593753,
6.829256965272293,
-0.16621700021848543
],
[
0,
0,
8.440674
]
] | [
72,
72,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.165123 | 5.351 | 0.015985 | 2 | 2 | [
"Hf",
"O",
"P"
] |
mp-1103592 | mp-1103592 | HfTaNO3 | # generated using pymatgen
data_HfTaNO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12871800
_cell_length_b 5.07227200
_cell_length_c 5.30470822
_cell_angle_alpha 80.75089088
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HfTaNO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07227200
_cell_length_b 5.12871800
_cell_length_c 5.30470822
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.24910912
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.411343575749905,
2.365067275956,
2.2278154243310504
],
[
3.594983135244679,
4.929426275956001,
2.2616406231688444
],
[
1.4416969345986654,
0.277689307392,
4.871592935278482
],
[
3.564629776395919,
2.842048307392,
-0.38213688777858745
],
[
2.765... | [
[
5.006326710994585,
0,
-0.8152521725001058
],
[
-3.1404340412147075e-16,
5.128718,
3.1404340412147075e-16
],
[
0,
0,
5.30470822
]
] | [
72,
72,
73,
73,
7,
7,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.09061 | 2.9071 | 0.05317 | 4 | 4 | [
"Hf",
"N",
"O",
"Ta"
] |
mp-1518592 | mp-1518592 | Eu2HfVO6 | # generated using pymatgen
data_Eu2HfVO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68377776
_cell_length_b 5.68377776
_cell_length_c 5.68377776
_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_Eu2HfVO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03807559
_cell_length_b 8.03807559
_cell_length_c 8.03807559
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.9222959296250135,
3.4805888308447877,
8.525666639999999
],
[
1.6407653098750046,
1.1601962769482623,
2.84188888
],
[
0,
0,
0
],
[
3.2815306197500087,
2.3203925538965255,
5.68377776
],
[
2.478821205825376,
3.4555950937132986,
4.293444271... | [
[
4.922295929625013,
0,
2.8418888799999995
],
[
1.6407653098750055,
4.640785107793049,
2.8418888799999995
],
[
0,
0,
5.68377776
]
] | [
63,
63,
72,
23,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.304663 | 0 | 0.056678 | 225 | 225 | [
"Eu",
"Hf",
"O",
"V"
] |
mp-27791 | mp-27791 | SrBe3O4 | # generated using pymatgen
data_SrBe3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62219227
_cell_length_b 4.62219227
_cell_length_c 8.98741200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000380
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrBe3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62219227
_cell_length_b 4.62219227
_cell_length_c 8.98741200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-6.891595444134437e-16,
2.668624002423273,
2.2468530000000007
],
[
2.311096002257616,
1.3343120012116365,
6.740559000000002
],
[
0,
0,
0
],
[
0,
0,
4.493706
],
[
2.311096002257616,
1.3343120012116365,
3.853325932764001
],
[
2.3110... | [
[
4.622192004515233,
0,
1.3093604296989269e-15
],
[
-2.3110960022576172,
4.002936003634909,
2.8302764842495693e-16
],
[
0,
0,
8.987412
]
] | [
38,
38,
4,
4,
4,
4,
4,
4,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.112903 | 4.1268 | 0 | 190 | 190 | [
"Be",
"O",
"Sr"
] |
mp-1222296 | mp-1222296 | LiSmS2 | # generated using pymatgen
data_LiSmS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62755539
_cell_length_b 6.62755539
_cell_length_c 6.62755618
_cell_angle_alpha 35.15153359
_cell_angle_beta 35.15153359
_cell_angle_gamma 35.15153153
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiSmS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00260223
_cell_length_b 4.00260223
_cell_length_c 18.63485899
_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
],
[
2.766104931338755,
1.7039487090765333,
4.522431515427275
],
[
1.3914226991916083,
0.857130503331932,
2.2347906654779597
],
[
4.140787163485901,
2.550766914821134,
6.810072365376588
]
] | [
[
3.8157546283798425,
0,
1.2086534254272747
],
[
1.7164552342976669,
3.4078974181530657,
1.2086534254272747
],
[
0,
0,
6.62755618
]
] | [
3,
62,
16,
16
] | [
1,
1,
1
] | -2.053904 | 1.9482 | 0 | 166 | 166 | [
"Li",
"S",
"Sm"
] |
mp-1071595 | mp-1071595 | PrSnAu | # generated using pymatgen
data_PrSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74705009
_cell_length_b 4.74705009
_cell_length_c 8.04979100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000129
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74705009
_cell_length_b 4.74705009
_cell_length_c 8.04979100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
4.0248955
],
[
0,
0,
0
],
[
2.3735249987201947,
1.3703553325656208,
2.01244775
],
[
-3.237058768235246e-16,
2.740710665131242,
6.037343250000001
],
[
2.3735249987201947,
1.3703553325656208,
6.037343250000002
],
[
-3.23705876... | [
[
4.7470499974403895,
0,
1.3447298204789134e-15
],
[
-2.373524998720195,
4.111065997696863,
2.906729849055328e-16
],
[
0,
0,
8.049791
]
] | [
59,
59,
50,
50,
79,
79
] | [
1,
1,
1
] | -0.784436 | 0 | 0.045367 | 194 | 194 | [
"Au",
"Pr",
"Sn"
] |
mp-1221982 | mp-1221982 | MgZn4Ag5 | # generated using pymatgen
data_MgZn4Ag5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13657100
_cell_length_b 3.13657100
_cell_length_c 16.98663000
_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_MgZn4Ag5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13657100
_cell_length_b 3.13657100
_cell_length_c 16.98663000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.5682855,
1.5682855,
1.6986630000000005
],
[
1.5682855,
1.5682855,
5.181550655310001
],
[
1.5682855,
1.5682855,
8.504950841550002
],
[
1.5682855,
1.5682855,
11.879005158450001
],
[
1.5682855,
1.5682855,
15.202405344690002
],
[
0,... | [
[
3.136571,
0,
1.9205958177242063e-16
],
[
-1.9205958177242063e-16,
3.136571,
1.9205958177242063e-16
],
[
0,
0,
16.98663
]
] | [
12,
30,
30,
30,
30,
47,
47,
47,
47,
47
] | [
1,
1,
1
] | -0.094832 | 0 | 0.010302 | 123 | 123 | [
"Ag",
"Mg",
"Zn"
] |
mp-1080608 | mp-1080608 | SrIn3 | # generated using pymatgen
data_SrIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16711194
_cell_length_b 7.16711194
_cell_length_c 5.25629500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999949
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16711194
_cell_length_b 7.16711194
_cell_length_c 5.25629500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9422212500000016,
4.137934029136431,
-3.6832491309993706e-8
],
[
1.3140737500000008,
2.0689670145682157,
3.583555951583755
],
[
3.9422212500000002,
0.9626841449775473,
1.6674178336040666
],
[
3.9422212500000002,
0.9626841449775473,
5.499701256369826
... | [
[
5.256295,
0,
3.2185524235621184e-16
],
[
2.3763547053264614e-15,
6.206901043704645,
-3.583556025248737
],
[
0,
0,
7.16711194
]
] | [
38,
38,
49,
49,
49,
49,
49,
49
] | [
1,
1,
1
] | -0.306072 | 0 | 0.031834 | 194 | 194 | [
"In",
"Sr"
] |
mp-862620 | mp-862620 | IrRu3 | # generated using pymatgen
data_IrRu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47934974
_cell_length_b 5.47934974
_cell_length_c 4.32485800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999690
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_IrRu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47934974
_cell_length_b 5.47934974
_cell_length_c 4.32485800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.081214500000001,
3.163504146193552,
-1.7116204152236765e-7
],
[
3.2436435000000006,
1.581752073096777,
2.739674784418979
],
[
3.2436435000000015,
3.9578900905921426,
-1.3759169876789865
],
[
3.2436435000000006,
1.5747322573963727,
-8.520121230149002e-8... | [
[
4.324858,
0,
2.648211753233412e-16
],
[
1.816753942956339e-15,
4.7452562192903285,
-2.739675126743063
],
[
0,
0,
5.47934974
]
] | [
77,
77,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.052695 | 0 | 0 | 194 | 194 | [
"Ir",
"Ru"
] |
mp-13898 | mp-13898 | Cs2NaInF6 | # generated using pymatgen
data_Cs2NaInF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42386005
_cell_length_b 6.42386005
_cell_length_c 6.42386005
_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_Cs2NaInF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.08471001
_cell_length_b 9.08471001
_cell_length_c 9.08471001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.854408664551991,
1.3112649417958036,
3.2119300250000014
],
[
5.563225993655973,
3.933794825387409,
9.635790075000001
],
[
3.7088173291039817,
2.6225298835916053,
6.423860050000002
],
[
0,
0,
0
],
[
2.7214226003939586,
4.0189169003490255,
... | [
[
5.563225993655974,
0,
3.211930025000001
],
[
1.8544086645519902,
5.2450597671832115,
3.2119300250000005
],
[
0,
0,
6.423860049999999
]
] | [
55,
55,
11,
49,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.00329 | 5.3089 | 0 | 225 | 225 | [
"Cs",
"F",
"In",
"Na"
] |
mp-863690 | mp-863690 | Ti2MnCo | # generated using pymatgen
data_Ti2MnCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19880290
_cell_length_b 4.19880290
_cell_length_c 4.19880290
_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_Ti2MnCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93800401
_cell_length_b 5.93800401
_cell_length_c 5.93800401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.6362699768837716,
2.571231158879565,
6.298204349999999
],
[
1.2120899922945916,
0.8570770529598541,
2.0994014500000002
],
[
0,
0,
0
],
[
2.424179984589182,
1.7141541059197094,
4.198802899999999
]
] | [
[
3.6362699768837716,
0,
2.0994014499999993
],
[
1.2120899922945898,
3.428308211839421,
2.0994014499999993
],
[
0,
0,
4.1988029
]
] | [
22,
22,
25,
27
] | [
1,
1,
1
] | -0.385219 | 0 | 0 | 225 | 225 | [
"Ti",
"Mn",
"Co"
] |
mp-22793 | mp-22793 | AlFe3C | # generated using pymatgen
data_AlFe3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75576500
_cell_length_b 3.75576500
_cell_length_c 3.75576500
_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_AlFe3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75576500
_cell_length_b 3.75576500
_cell_length_c 3.75576500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
-1.1498713963999146e-16,
1.8778825,
1.8778825000000001
],
[
1.8778824999999997,
1.8778825,
2.299742792799829e-16
],
[
1.8778825,
0,
1.8778825000000001
],
[
1.8778824999999997,
1.8778825,
1.8778825000000001
]
] | [
[
3.755765,
0,
2.299742792799829e-16
],
[
-2.299742792799829e-16,
3.755765,
2.299742792799829e-16
],
[
0,
0,
3.755765
]
] | [
13,
26,
26,
26,
6
] | [
1,
1,
1
] | -0.16058 | 0 | 0 | 221 | 221 | [
"Al",
"Fe",
"C"
] |
mp-1102898 | mp-1102898 | K3NiO2 | # generated using pymatgen
data_K3NiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11344800
_cell_length_b 6.11344800
_cell_length_c 7.04111100
_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_K3NiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11344800
_cell_length_b 6.11344800
_cell_length_c 7.04111100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.8717036312384471e-16,
3.056724,
1.7602777500000002
],
[
3.056724,
0,
5.28083325
],
[
-1.8717036312384471e-16,
3.056724,
5.28083325
],
[
3.056724,
0,
1.7602777500000002
],
[
0,
0,
3.5205555
],
[
3.056724,
3.056724,
3.743... | [
[
6.113448,
0,
3.7434072624768943e-16
],
[
-3.7434072624768943e-16,
6.113448,
3.7434072624768943e-16
],
[
0,
0,
7.041111
]
] | [
19,
19,
19,
19,
19,
19,
28,
28,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.133956 | 1.8193 | 0.035444 | 136 | 136 | [
"K",
"Ni",
"O"
] |
mp-1219061 | mp-1219061 | Sn2Ge5(SbTe5)2 | # generated using pymatgen
data_Sn2Ge5(SbTe5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29519852
_cell_length_b 4.29519852
_cell_length_c 37.92945247
_cell_angle_alpha 90.00000000
_cell_angle_beta 86.75412620
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_str... | # generated using pymatgen
data_Sn2Ge5(SbTe5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29519852
_cell_length_b 4.29519852
_cell_length_c 113.54489901
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_st... | [
[
0.2987138411650961,
0.17283478495543098,
32.662233197258715
],
[
4.809771626027343,
2.782874628221698,
28.977684736504752
],
[
5.477940513535879,
3.169469262401299,
17.195866967351144
],
[
3.5469765890945553,
2.052238801506754,
13.315089169122317
],
... | [
[
4.288307950967543,
0,
0.24319795204472364
],
[
2.1372578704751035,
3.7177565651106934,
0.2431979520447236
],
[
0,
0,
37.92945247
]
] | [
50,
50,
32,
32,
32,
32,
32,
51,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.346459 | 0 | 0.020792 | 160 | 160 | [
"Ge",
"Sb",
"Sn",
"Te"
] |
mp-1205812 | mp-1205812 | Sm2ScSi2 | # generated using pymatgen
data_Sm2ScSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32427400
_cell_length_b 7.32427400
_cell_length_c 4.34358300
_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_Sm2ScSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32427400
_cell_length_b 7.32427400
_cell_length_c 4.34358300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1717914999999994,
4.958430958164,
1.2962939581640005
],
[
2.1717914999999994,
2.3658430418360004,
6.027980041836001
],
[
2.1717915,
1.296293958164,
2.365843041836001
],
[
2.1717914999999994,
6.027980041836,
4.9584309581640005
],
[
0,
0,
... | [
[
4.343583,
0,
2.6596775088904286e-16
],
[
-4.484824355089091e-16,
7.324274,
4.484824355089091e-16
],
[
0,
0,
7.324274
]
] | [
62,
62,
62,
62,
21,
21,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.70621 | 0 | 0 | 127 | 127 | [
"Sc",
"Si",
"Sm"
] |
mp-983063 | mp-983063 | PmSmHg2 | # generated using pymatgen
data_PmSmHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38680168
_cell_length_b 5.38680168
_cell_length_c 5.38680168
_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_PmSmHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61808799
_cell_length_b 7.61808799
_cell_length_c 7.61808799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1100714000191276,
2.199152576927865,
5.386801679999999
],
[
0,
0,
0
],
[
4.665107100028692,
3.298728865391797,
8.080202519999999
],
[
1.5550357000095636,
1.0995762884639315,
2.693400839999999
]
] | [
[
4.665107100028693,
0,
2.6934008399999994
],
[
1.5550357000095627,
4.39830515385573,
2.69340084
],
[
0,
0,
5.386801679999999
]
] | [
61,
62,
80,
80
] | [
1,
1,
1
] | -0.473168 | 0 | 0 | 225 | 225 | [
"Pm",
"Sm",
"Hg"
] |
mp-1106179 | mp-1106179 | Ho5Si3C | # generated using pymatgen
data_Ho5Si3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33307100
_cell_length_b 8.43545943
_cell_length_c 8.43746351
_cell_angle_alpha 119.99213870
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ho5Si3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.43646147
_cell_length_b 8.43646147
_cell_length_c 6.33307100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1665418330710002,
2.434990978937306,
4.219007464952343
],
[
3.166541833071,
4.870600524141178,
0.0019072087487202445
],
[
0.000006333070999701762,
4.870600524141178,
0.0019072087487198004
],
[
0.000006333070999850881,
2.435300262070589,
4.2188289568280... | [
[
6.333071,
0,
3.877887564461464e-16
],
[
-4.473574006361186e-16,
7.305900786211767,
-4.216727344423186
],
[
0,
0,
8.43746351
]
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
14,
14,
14,
14,
14,
14,
6,
6
] | [
1,
1,
1
] | -0.59332 | 0 | 0.039768 | 193 | 193 | [
"C",
"Ho",
"Si"
] |
mp-1147621 | mp-1147621 | Li3InBr6 | # generated using pymatgen
data_Li3InBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83925894
_cell_length_b 6.83925894
_cell_length_c 13.27844739
_cell_angle_alpha 84.84875890
_cell_angle_beta 84.84875890
_cell_angle_gamma 119.78858880
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li3InBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86110200
_cell_length_b 11.83330599
_cell_length_c 13.27844739
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.31142560
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.6923114812687614,
1.0488861242280954,
-0.3131793132189745
],
[
0.7164511920504429,
3.476988783146485,
2.7055486653577407
],
[
3.3032094510048897,
3.872801284276475,
5.724276643934456
],
[
0.04153945837621767,
1.9905664331114683,
6.326044381781026
],
... | [
[
6.811636312715708,
0,
-0.6140631821422593
],
[
-3.466887403334601,
5.863367717387943,
-0.6140631821422592
],
[
0,
0,
13.27844739
]
] | [
3,
3,
3,
3,
3,
3,
49,
49,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.578368 | 2.8469 | 0.019538 | 15 | 15 | [
"Br",
"In",
"Li"
] |
mp-1217074 | mp-1217074 | Ti2HC | # generated using pymatgen
data_Ti2HC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14009996
_cell_length_b 5.14009996
_cell_length_c 5.14009953
_cell_angle_alpha 35.13294723
_cell_angle_beta 35.13294723
_cell_angle_gamma 35.13294074
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_Ti2HC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10268821
_cell_length_b 3.10268821
_cell_length_c 14.45356743
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.045042500849171,
0.643711068546967,
1.8390079694731734
],
[
3.2437365430553506,
1.9980327254808616,
5.17394849595925
],
[
0,
0,
0
],
[
2.144389521952261,
1.3208718970139146,
3.506478232716213
]
] | [
[
2.9580022310522165,
0,
0.9364284677162119
],
[
1.3307768128523054,
2.641743794027829,
0.9364284677162119
],
[
0,
0,
5.14009953
]
] | [
22,
22,
1,
6
] | [
1,
1,
1
] | -0.72278 | 0 | 0 | 166 | 166 | [
"C",
"H",
"Ti"
] |
mp-647818 | mp-647818 | CsNi2F6 | # generated using pymatgen
data_CsNi2F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28412898
_cell_length_b 7.28412898
_cell_length_c 7.28412898
_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_CsNi2F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.30131399
_cell_length_b 10.30131399
_cell_length_c 10.30131399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
6.308240741122429,
4.460599805404923,
10.926193470000001
],
[
0,
0,
0
],
[
3.1541203705612144,
2.2302999027024617,
9.105161225
],
[
4.205493827414952,
5.204033106305745,
7.284128979999999
],
[
3.1541203705612144,
2.2302999027024617,
5.463... | [
[
6.308240741122431,
0,
3.642064490000001
],
[
2.1027469137074757,
5.947466407206565,
3.6420644900000005
],
[
0,
0,
7.284128979999999
]
] | [
55,
55,
28,
28,
28,
28,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.350499 | 0 | 0.007475 | 227 | 227 | [
"Cs",
"F",
"Ni"
] |
mvc-6416 | mvc-6416 | Ca(NiO2)2 | # generated using pymatgen
data_Ca(NiO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13541167
_cell_length_b 5.13541167
_cell_length_c 9.61980000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 145.21530626
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ca(NiO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07008600
_cell_length_b 9.80124400
_cell_length_c 9.61980000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-6.330563612091825e-16,
3.8608178268703113,
2.4049500000000004
],
[
1.5350430006201756,
1.039804175143229,
7.21485
],
[
1.5350430006201754,
3.54556081348078,
8.9639989944
],
[
-2.7133628180278734e-16,
1.3550611885327604,
0.6558010056000003
],
[
1... | [
[
3.0700860012403512,
0,
8.696845829575877e-16
],
[
-1.535043000620176,
4.90062200201354,
3.144532731984732e-16
],
[
0,
0,
9.6198
]
] | [
20,
20,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.621199 | 0.0009 | 0.040856 | 63 | 63 | [
"Ca",
"Ni",
"O"
] |
mp-1187276 | mp-1187276 | Tb2InHg | # generated using pymatgen
data_Tb2InHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32763240
_cell_length_b 5.32763240
_cell_length_c 5.32763240
_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_Tb2InHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53441000
_cell_length_b 7.53441000
_cell_length_c 7.53441000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.613865000425058,
3.262495229279831,
7.991448600000001
],
[
1.5379550001416857,
1.0874984097599434,
2.6638162
],
[
0,
0,
0
],
[
3.0759100002833724,
2.1749968195198868,
5.327632400000001
]
] | [
[
4.613865000425058,
0,
2.6638162000000007
],
[
1.5379550001416862,
4.349993639039775,
2.6638162000000003
],
[
0,
0,
5.3276324
]
] | [
65,
65,
49,
80
] | [
1,
1,
1
] | -0.470366 | 0 | 0 | 225 | 225 | [
"Hg",
"In",
"Tb"
] |
mp-1078195 | mp-1078195 | SiI3 | # generated using pymatgen
data_SiI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.21986000
_cell_length_b 9.21986000
_cell_length_c 9.21985995
_cell_angle_alpha 50.00835161
_cell_angle_beta 50.00835161
_cell_angle_gamma 50.00834892
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si... | # generated using pymatgen
data_SiI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79418019
_cell_length_b 7.79418019
_cell_length_c 24.14134681
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
9.344853059736494,
6.181528924243096,
7.623291361147695
],
[
0.48241054299445985,
0.3191098571392794,
8.185524070375859
],
[
7.055264173483173,
1.4459500854204443,
5.9768356167071595
],
[
3.292373452434161,
4.048662839432757,
5.024817206048266
],
[
... | [
[
7.063686296406657,
0,
3.2944777407617787
],
[
2.7635773063242968,
6.500638781382375,
3.2944777407617787
],
[
0,
0,
9.21985995
]
] | [
14,
14,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.656746 | 2.9565 | 0 | 148 | 148 | [
"I",
"Si"
] |
mp-1228890 | mp-1228890 | AlInSb2 | # generated using pymatgen
data_AlInSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55023600
_cell_length_b 4.55023600
_cell_length_c 6.39885300
_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_AlInSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55023600
_cell_length_b 4.55023600
_cell_length_c 6.39885300
_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
],
[
2.275118,
2.275118,
3.1994265000000004
],
[
-1.393107988191264e-16,
2.275118,
1.487138229171
],
[
2.275118,
0,
4.911714770829
]
] | [
[
4.550236,
0,
2.786215976382528e-16
],
[
-2.786215976382528e-16,
4.550236,
2.786215976382528e-16
],
[
0,
0,
6.398853
]
] | [
13,
49,
51,
51
] | [
1,
1,
1
] | -0.226271 | 0.3185 | 0.006004 | 115 | 115 | [
"Al",
"In",
"Sb"
] |
mp-34139 | mp-34139 | Mn2CrO4 | # generated using pymatgen
data_Mn2CrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99174112
_cell_length_b 6.08700667
_cell_length_c 5.99218726
_cell_angle_alpha 118.24174199
_cell_angle_beta 91.15789863
_cell_angle_gamma 118.23392565
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Mn2CrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.38786058
_cell_length_b 8.55910827
_cell_length_c 6.08700667
_cell_angle_alpha 90.00000000
_cell_angle_beta 132.52994049
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.841575132793686,
4.386455718180334,
-2.734199334661469
],
[
0.04068861033307381,
3.780374669225658,
0.21102209137282377
],
[
0.04108909130313116,
1.8750438272382466,
3.1421497786512695
],
[
-1.6287279540257322,
4.987916544170295,
-2.8336351136985343
... | [
[
5.278864693851286,
0,
-2.8345280371005726
],
[
-1.6599631969772124,
5.011087814223263,
-2.8354592682192816
],
[
0,
0,
6.08700667
]
] | [
25,
25,
25,
25,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.189481 | 0.6672 | 0.004249 | 15 | 15 | [
"Mn",
"Cr",
"O"
] |
mp-21420 | mp-21420 | Nd(MnGe)2 | # generated using pymatgen
data_Nd(MnGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20055818
_cell_length_b 6.20055818
_cell_length_c 6.20055818
_cell_angle_alpha 142.19554223
_cell_angle_beta 142.19554223
_cell_angle_gamma 54.53435873
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Nd(MnGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01739400
_cell_length_b 4.01739400
_cell_length_c 11.02310201
_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
],
[
2.7391494925282776,
0.9436326135434594,
1.7988273417412854
],
[
0.6159544362476088,
2.8308978406303784,
1.7988273416867586
],
[
2.09156507899103,
2.3530347360710615,
-0.09237187736468493
],
[
1.2635388497848563,
1.421495718102775... | [
[
3.8007470206686116,
0,
-1.3014517482314512
],
[
-0.44564309189272544,
3.774530454173838,
-1.3014517483405041
],
[
0,
0,
6.20055818
]
] | [
60,
25,
25,
32,
32
] | [
1,
1,
1
] | -0.467433 | 0 | 0 | 139 | 139 | [
"Ge",
"Mn",
"Nd"
] |
mp-19963 | mp-19963 | TiFe2Sn | # generated using pymatgen
data_TiFe2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27443928
_cell_length_b 4.27443928
_cell_length_c 4.27443928
_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_TiFe2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04497000
_cell_length_b 6.04497000
_cell_length_c 6.04497000
_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
],
[
3.7017730034140666,
2.6175487931273778,
6.411658919999999
],
[
1.2339243344713553,
0.872516264375792,
2.1372196399999983
],
[
2.4678486689427106,
1.7450325287515844,
4.274439279999999
]
] | [
[
3.7017730034140657,
0,
2.1372196399999996
],
[
1.2339243344713562,
3.490065057503171,
2.1372196399999996
],
[
0,
0,
4.27443928
]
] | [
22,
26,
26,
50
] | [
1,
1,
1
] | -0.269571 | 0.0473 | 0 | 225 | 225 | [
"Ti",
"Fe",
"Sn"
] |
mp-1277100 | mp-1277100 | LiV2CrO6 | # generated using pymatgen
data_LiV2CrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08609548
_cell_length_b 5.07526358
_cell_length_c 5.44419078
_cell_angle_alpha 117.71560475
_cell_angle_beta 61.50832364
_cell_angle_gamma 121.19850008
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LiV2CrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98837411
_cell_length_b 5.07526358
_cell_length_c 5.39350627
_cell_angle_alpha 91.09020279
_cell_angle_beta 116.81891894
_cell_angle_gamma 119.29235975
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-0.10789638618587069,
2.993167506661886,
-0.24513432074443978
],
[
1.5734620252755445,
4.175305893683413,
3.0286624903209383
],
[
-1.4217573550551275,
2.133759725408118,
2.6844555614653633
],
[
1.2112238936479043,
0.8219715531548185,
2.284792270380076
... | [
[
4.451809078037324,
0,
-2.250615949284059
],
[
-2.8312611473589158,
4.211049279971815,
-0.0965644012001588
],
[
0,
0,
5.393506271172905
]
] | [
3,
23,
23,
24,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.413507 | 1.0462 | 0.052717 | 1 | 1 | [
"Cr",
"Li",
"O",
"V"
] |
mp-1072 | mp-1072 | Nb5Ga13 | # generated using pymatgen
data_Nb5Ga13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 20.48964559
_cell_length_b 20.48964559
_cell_length_c 3.79071800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 169.34256596
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Nb5Ga13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80573200
_cell_length_b 40.80219001
_cell_length_c 3.79071800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8953590000000013,
3.3801215091846335,
15.749469517839604
],
[
1.8953590000000002,
0.409163170418911,
4.386739112901392
],
[
1.0388629429028785e-15,
2.713449919793905,
8.601919229659316
],
[
4.1189072866247834e-16,
1.0758347598096407,
11.534289401081681... | [
[
3.790718,
0,
2.3211453325851285e-16
],
[
1.4507536715653567e-15,
3.7892846796035453,
-0.3534369592590016
],
[
0,
0,
20.48964559
]
] | [
41,
41,
41,
41,
41,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.242351 | 0 | 0.07046 | 65 | 65 | [
"Ga",
"Nb"
] |
mp-768175 | mp-768175 | Dy2SO2 | # generated using pymatgen
data_Dy2SO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79922803
_cell_length_b 3.79922803
_cell_length_c 13.37774600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000056
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Dy2SO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79922803
_cell_length_b 3.79922803
_cell_length_c 13.37774600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8996139989209124,
1.0967426660110573,
1.4442480804140028
],
[
1.8996139989209124,
1.0967426660110573,
5.244624919586002
],
[
-6.587037581252241e-16,
2.193485332022115,
8.133121080414002
],
[
-6.587037581252241e-16,
2.193485332022115,
11.933497919586001... | [
[
3.7992279978418253,
0,
1.0762337001403059e-15
],
[
-1.8996139989209135,
3.2902279980331723,
2.326356223085202e-16
],
[
0,
0,
13.377746
]
] | [
66,
66,
66,
66,
16,
16,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.578747 | 2.9753 | 0.010442 | 194 | 194 | [
"Dy",
"O",
"S"
] |
mp-1215176 | mp-1215176 | ZrUS2 | # generated using pymatgen
data_ZrUS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44047094
_cell_length_b 6.44047094
_cell_length_c 6.44047108
_cell_angle_alpha 34.11803471
_cell_angle_beta 34.11803471
_cell_angle_gamma 34.11804250
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | # generated using pymatgen
data_ZrUS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77870960
_cell_length_b 3.77870960
_cell_length_c 18.17913812
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.62430424213924,
1.6103462891729297,
4.328744909621746
],
[
0,
0,
0
],
[
1.2994242454952447,
0.7973629650839759,
2.2058506114752077
],
[
3.949184238783236,
2.423329613261883,
6.4516392077682845
]
] | [
[
3.612457646539915,
0,
1.1085093696217474
],
[
1.636150837738565,
3.2206925783458584,
1.1085093696217474
],
[
0,
0,
6.44047108
]
] | [
40,
92,
16,
16
] | [
1,
1,
1
] | -1.663893 | 0 | 0 | 166 | 166 | [
"S",
"U",
"Zr"
] |
mp-775767 | mp-775767 | AgAsO3 | # generated using pymatgen
data_AgAsO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77896083
_cell_length_b 7.77896083
_cell_length_c 5.15800273
_cell_angle_alpha 81.14945767
_cell_angle_beta 81.14945767
_cell_angle_gamma 88.23298173
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AgAsO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.16943601
_cell_length_b 10.83017201
_cell_length_c 5.15800273
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.37495228
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.539851462759801,
1.7396710231001684,
6.270969332279485
],
[
1.9739920764357135,
4.582155693275898,
3.4828617831790347
],
[
4.296518647895208,
3.103974505674211,
5.329563923045978
],
[
4.7306592615711205,
5.94645917584994,
2.5414563739455276
],
[
... | [
[
5.096586616181248,
0,
0.7935975217007858
],
[
1.173924108149674,
7.686130198950109,
0.23986735452422658
],
[
0,
0,
7.77896083
]
] | [
47,
47,
47,
47,
33,
33,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.236721 | 0.5657 | 0.037268 | 15 | 15 | [
"Ag",
"As",
"O"
] |
mp-1080572 | mp-1080572 | NdCoGe2 | # generated using pymatgen
data_NdCoGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.58940867
_cell_length_b 8.58940867
_cell_length_c 4.23531900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.28011575
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdCoGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26056400
_cell_length_b 16.64209601
_cell_length_c 4.23531900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.05882975,
0.4436802725486989,
1.733049823426644
],
[
3.17648925,
3.683770051175185,
5.799685080010671
],
[
1.0588297500000001,
1.3074978409995754,
5.107188763337045
],
[
3.17648925,
2.819952482724308,
2.425546140100269
],
[
1.0588297500000001,
... | [
[
4.235319,
0,
2.593384928358984e-16
],
[
6.637446350995542e-16,
4.127450323723884,
-1.0566737665626853
],
[
0,
0,
8.58940867
]
] | [
60,
60,
27,
27,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.658994 | 0 | 0 | 63 | 63 | [
"Co",
"Ge",
"Nd"
] |
mp-536 | mp-536 | ThZn4 | # generated using pymatgen
data_ThZn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97993243
_cell_length_b 5.97993243
_cell_length_c 5.97993243
_cell_angle_alpha 137.88706752
_cell_angle_beta 137.88706752
_cell_angle_gamma 61.07600394
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ThZn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29703400
_cell_length_b 4.29703400
_cell_length_c 10.30094001
_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
],
[
2.1107192746614953,
2.4506421032479238,
-0.49747639800787646
],
[
2.8589846143675763,
0.9914531231280297,
1.4460941532004183
],
[
0.5567393122493154,
2.9743593693840893,
1.4460941530371643
],
[
1.3050046519553964,
1.5151703892641... | [
[
4.010107265426707,
0,
-1.5438720617179558
],
[
-0.5943833388098148,
3.9658124925121188,
-1.543872062044463
],
[
0,
0,
5.979932430000001
]
] | [
90,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.287146 | 0 | 0 | 139 | 139 | [
"Th",
"Zn"
] |
mp-1206818 | mp-1206818 | Dy2MgPd2 | # generated using pymatgen
data_Dy2MgPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89633600
_cell_length_b 7.57723200
_cell_length_c 7.57723200
_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_Dy2MgPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57723200
_cell_length_b 7.57723200
_cell_length_c 3.89633600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.948168,
1.285954774416,
5.074570774416
],
[
1.9481679999999995,
6.291277225584,
2.5026612255840006
],
[
1.9481679999999997,
2.502661225584,
1.2859547744160003
],
[
1.9481679999999997,
5.074570774416,
6.291277225584
],
[
0,
0,
0
],
[... | [
[
3.896336,
0,
2.3858177054013005e-16
],
[
-4.639716457598448e-16,
7.577232,
4.639716457598448e-16
],
[
0,
0,
7.577232
]
] | [
66,
66,
66,
66,
12,
12,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.780603 | 0 | 0 | 127 | 127 | [
"Dy",
"Mg",
"Pd"
] |
mp-1068157 | mp-1068157 | Sr2CdPt2 | # generated using pymatgen
data_Sr2CdPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98480563
_cell_length_b 5.98480563
_cell_length_c 5.98480563
_cell_angle_alpha 134.86444741
_cell_angle_beta 119.97114133
_cell_angle_gamma 78.17075613
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sr2CdPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59365000
_cell_length_b 5.98741600
_cell_length_c 9.29090001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.264713182556478,
3.5231943084193964,
7.692838537288253
],
[
1.2219116704408355,
1.5096672054118474,
3.0446917678039527
],
[
0,
0,
0
],
[
3.025810931330863,
3.658668874648706,
4.689028810032207
],
[
2.4608139216664497,
1.3741926391825379,
... | [
[
4.241896778691251,
0,
1.7629328046526855
],
[
1.244728074306062,
5.032861513831244,
2.989791871102452
],
[
0,
0,
5.984805629337068
]
] | [
38,
38,
48,
78,
78
] | [
1,
1,
1
] | -0.737147 | 0 | 0 | 71 | 71 | [
"Cd",
"Pt",
"Sr"
] |
mp-383 | mp-383 | Rb2Te | # generated using pymatgen
data_Rb2Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14223428
_cell_length_b 6.14223428
_cell_length_c 8.14847100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000299
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Rb2Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14223428
_cell_length_b 6.14223428
_cell_length_c 8.14847100
_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,
4.0742355
],
[
3.0711170012044393,
1.7731103342030905,
6.111353250000001
],
[
-6.71397530253725e-16,
3.546220668406182,
2.037117750000002
],
[
-6.71397530253725e-16,
3.546220668406182,
6.111353250000001
],
[
3.0... | [
[
6.1422340024088795,
0,
1.739953282955177e-15
],
[
-3.071117001204441,
5.319331002609272,
3.761033775307574e-16
],
[
0,
0,
8.148471
]
] | [
37,
37,
37,
37,
52,
52
] | [
1,
1,
1
] | -1.080831 | 1.3725 | 0.056944 | 194 | 194 | [
"Rb",
"Te"
] |
mp-4559 | mp-4559 | BaCO3 | # generated using pymatgen
data_BaCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43165445
_cell_length_b 4.43165445
_cell_length_c 4.43165412
_cell_angle_alpha 74.96485496
_cell_angle_beta 74.96485496
_cell_angle_gamma 74.96485964
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_BaCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39348376
_cell_length_b 5.39348376
_cell_length_c 9.45975915
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.10751447738748152,
0.0872395478970559,
0.14020461171983245
],
[
2.4196589930639862,
1.9633630907136246,
3.155364355204827
],
[
2.7565203644324825,
0.7853862803358288,
3.594649359461586
],
[
1.3363281666435265,
2.5356386098783648,
3.594649359461586
],... | [
[
4.279945117307947,
0,
1.149622093140467
],
[
0.8815756406124476,
4.188168406003618,
1.149622093140467
],
[
0,
0,
4.43165412
]
] | [
56,
6,
8,
8,
8
] | [
1,
1,
1
] | -2.661776 | 4.4395 | 0.021845 | 160 | 160 | [
"Ba",
"C",
"O"
] |
mp-614 | mp-614 | NaO2 | # generated using pymatgen
data_NaO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52287400
_cell_length_b 5.52287400
_cell_length_c 5.52287400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na... | # generated using pymatgen
data_NaO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52287400
_cell_length_b 5.52287400
_cell_length_c 5.52287400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na... | [
[
-1.6908924915485346e-16,
2.761437,
2.761437
],
[
2.761437,
2.761437,
3.3817849830970693e-16
],
[
2.761437,
0,
2.761437
],
[
0,
0,
0
],
[
2.37055559265,
0.39088140735,
5.13199259265
],
[
0.39088140734999965,
5.13199259265,
... | [
[
5.522874,
0,
3.3817849830970693e-16
],
[
-3.3817849830970693e-16,
5.522874,
3.3817849830970693e-16
],
[
0,
0,
5.522874
]
] | [
11,
11,
11,
11,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.892922 | 0 | 0.021137 | 205 | 205 | [
"Na",
"O"
] |
mp-1183931 | mp-1183931 | CsRbAu2 | # generated using pymatgen
data_CsRbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07314781
_cell_length_b 6.07314781
_cell_length_c 6.07314781
_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_CsRbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.58872800
_cell_length_b 8.58872800
_cell_length_c 8.58872800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.5063335229318864,
2.479352211166854,
6.073147810000003
],
[
0,
0,
0
],
[
1.7531667614659412,
1.239676105583428,
3.036573905000002
],
[
5.259500284397829,
3.71902831675028,
9.109721715000001
]
] | [
[
5.259500284397829,
0,
3.036573905000001
],
[
1.753166761465943,
4.958704422333706,
3.0365739050000005
],
[
0,
0,
6.073147809999999
]
] | [
55,
37,
79,
79
] | [
1,
1,
1
] | -0.283079 | 1.0222 | 0.007464 | 225 | 225 | [
"Au",
"Cs",
"Rb"
] |
mp-1114654 | mp-1114654 | KRb2AsBr6 | # generated using pymatgen
data_KRb2AsBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.20349791
_cell_length_b 8.20349791
_cell_length_c 8.20349791
_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_KRb2AsBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.60149800
_cell_length_b 11.60149800
_cell_length_c 11.60149800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.736291726635032,
3.3490639975813736,
8.20349791
],
[
2.368145863317516,
1.6745319987906868,
4.101748955000001
],
[
7.104437589952547,
5.023595996372059,
12.305246864999997
],
[
0,
0,
0
],
[
3.4554326735424863,
5.16047224195321,
5.984984... | [
[
7.104437589952549,
0,
4.101748954999999
],
[
2.368145863317514,
6.698127995162745,
4.101748955
],
[
0,
0,
8.203497909999998
]
] | [
19,
37,
37,
33,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.534221 | 3.042 | 0.028182 | 225 | 225 | [
"As",
"Br",
"K",
"Rb"
] |
mp-20687 | mp-20687 | Sr2LuRuO6 | # generated using pymatgen
data_Sr2LuRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79173100
_cell_length_b 5.77834300
_cell_length_c 9.98444349
_cell_angle_alpha 54.88412888
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr2LuRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77834300
_cell_length_b 5.79173100
_cell_length_c 9.98444349
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.11587112
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.7446834880342985,
0.15828800823,
2.0578373887532875
],
[
2.922751546176118,
3.0541535082300006,
2.0629047160593954
],
[
2.855538476630827,
2.73757749177,
6.1290926072741385
],
[
0.03360653477264381,
5.633442991770001,
6.134159934580248
],
[
5.7... | [
[
5.778290022806945,
0,
0.02474344314591555
],
[
-3.54641241533625e-16,
5.791731,
3.54641241533625e-16
],
[
0,
0,
8.16725388018762
]
] | [
38,
38,
38,
38,
71,
71,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.903673 | 0.1195 | 0 | 14 | 14 | [
"Lu",
"O",
"Ru",
"Sr"
] |
mp-675237 | mp-675237 | Na3GdI6 | # generated using pymatgen
data_Na3GdI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89485725
_cell_length_b 7.89485725
_cell_length_c 7.86606465
_cell_angle_alpha 80.26539007
_cell_angle_beta 80.26539007
_cell_angle_gamma 119.75564782
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na3GdI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92399800
_cell_length_b 13.65742800
_cell_length_c 7.86606465
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.68969423
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-1.352060239019379,
4.368191671540616,
0.013647043078253847
],
[
3.5288823154468725,
1.1227571056311687,
5.204132480137575
],
[
-0.6746834479833693,
2.1797450537742047,
3.9621019457361686
],
[
-2.0262654108850486,
6.546391526592354,
-3.916320371628766
... | [
[
7.752805212785147,
0,
-1.330031732926351
],
[
-2.0265937190675376,
6.547452213850996,
-3.9182340924262387
],
[
0,
0,
7.894857250000001
]
] | [
11,
11,
11,
64,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.563291 | 1.5855 | 0 | 5 | 5 | [
"Gd",
"I",
"Na"
] |
mp-1228900 | mp-1228900 | AlGeMo | # generated using pymatgen
data_AlGeMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84955403
_cell_length_b 4.84955403
_cell_length_c 6.73153100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000046
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AlGeMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84955403
_cell_length_b 4.84955403
_cell_length_c 6.73153100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2235933935787957,
0.7064419817104568,
5.121033891924785e-16
],
[
2.4247769981407736,
2.7869530333179666,
2.2438436666666686
],
[
3.6259606027027527,
0.7064419817104568,
4.487687333333335
],
[
3.6217148181790084,
2.0909980445883667,
1.5157751282502768e-... | [
[
4.849553996281549,
0,
1.3737668401088662e-15
],
[
-2.424776998140775,
4.19983699673888,
2.969495410065824e-16
],
[
0,
0,
6.731531
]
] | [
13,
13,
13,
32,
32,
32,
42,
42,
42
] | [
1,
1,
1
] | -0.276339 | 0 | 0 | 153 | 153 | [
"Al",
"Ge",
"Mo"
] |
mp-13453 | mp-13453 | BePd3 | # generated using pymatgen
data_BePd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07933909
_cell_length_b 5.07933909
_cell_length_c 7.69467900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 147.14068522
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BePd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.87326000
_cell_length_b 9.74387599
_cell_length_c 7.69467900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
1.4366299989903721,
2.407253795468536,
1.92366975
],
[
-3.103810494354973e-16,
2.464684200565789,
5.7710092500000005
],
[
-1.16007128908128e-15,
4.216486945799851,
1.9236697499999997
],
[
1.4366299989903724,
0.6554510502344739,
5.7710092500000005
],
... | [
[
2.8732599979807447,
0,
8.139283140807932e-16
],
[
-1.4366299989903737,
4.871937996034324,
3.110198179176265e-16
],
[
0,
0,
7.694679
]
] | [
4,
4,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.38198 | 0 | 0 | 63 | 63 | [
"Be",
"Pd"
] |
mp-1211490 | mp-1211490 | KMoH8(NF3)2 | # generated using pymatgen
data_KMoH8(NF3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59725394
_cell_length_b 6.59725394
_cell_length_c 6.59725394
_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_KMoH8(NF3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.32992600
_cell_length_b 9.32992600
_cell_length_c 9.32992600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.8089263381713185,
2.693317642760985,
6.59725394
],
[
0,
0,
0
],
[
2.8789998262648195,
1.002108081977366,
3.29862697
],
[
4.738852850077816,
4.384527203544604,
9.895880909999999
],
[
1.4171891271065715,
1.002108081977366,
4.1426037706632... | [
[
5.713389507256979,
0,
3.298626969999999
],
[
1.904463169085658,
5.386635285521969,
3.2986269700000004
],
[
0,
0,
6.597253939999999
]
] | [
19,
42,
1,
1,
1,
1,
1,
1,
1,
1,
7,
7,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.636914 | 3.2635 | 0.027777 | 225 | 225 | [
"F",
"H",
"K",
"Mo",
"N"
] |
mp-1227712 | mp-1227712 | BaSr3Mn4O12 | # generated using pymatgen
data_BaSr3Mn4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59171951
_cell_length_b 5.59171951
_cell_length_c 9.33598600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999415
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_BaSr3Mn4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59171951
_cell_length_b 5.59171951
_cell_length_c 9.33598600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
-5.770095514144142e-16,
3.2283806691773096,
4.667993000000001
],
[
2.795860002217517,
1.6141903345886546,
9.335986000000002
],
[
0,
0,
2.3124490443120003
],
[
0,
0,
7.023536955688
],
[
-5.770095514144142e-16,
3.2283806691773096,
8.0592525... | [
[
5.591720004435034,
0,
1.584005359494151e-15
],
[
-2.795860002217518,
4.842571003765964,
3.423940699825653e-16
],
[
0,
0,
9.335986
]
] | [
56,
38,
38,
38,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.468518 | 0.8782 | 0.026966 | 187 | 187 | [
"Ba",
"Mn",
"O",
"Sr"
] |
mp-1189365 | mp-1189365 | As2O3 | # generated using pymatgen
data_As2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02500300
_cell_length_b 7.02500300
_cell_length_c 8.22195800
_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_As2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02500300
_cell_length_b 7.02500300
_cell_length_c 8.22195800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
5.4392631228159996,
3.17818160723,
0.8617023081900006
],
[
1.585739877184,
3.84682139277,
0.8617023081900004
],
[
1.9267616228159996,
6.69068310723,
3.249276691810001
],
[
5.098241377184,
0.33431989277,
3.249276691810001
],
[
3.17818160723,
1... | [
[
7.025003,
0,
4.301573718975277e-16
],
[
-4.301573718975277e-16,
7.025003,
4.301573718975277e-16
],
[
0,
0,
8.221958
]
] | [
33,
33,
33,
33,
33,
33,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.607864 | 3.6419 | 0.02122 | 86 | 86 | [
"As",
"O"
] |
mp-34326 | mp-34326 | Li6Br3N | # generated using pymatgen
data_Li6Br3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82415092
_cell_length_b 5.82415092
_cell_length_c 6.81685321
_cell_angle_alpha 66.21533983
_cell_angle_beta 66.21533983
_cell_angle_gamma 87.88700361
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li6Br3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.38706200
_cell_length_b 8.08332400
_cell_length_c 6.81685321
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.06411909
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.8715128522678532,
4.504170705930089,
9.84648187257633
],
[
0.9419787469691773,
5.105724401539356,
8.312265211177044
],
[
-0.3773627614365561,
3.57078454726567,
3.2023518495709906
],
[
4.906295488342003,
1.6982373819024648,
8.312265211177044
],
[
... | [
[
5.329492249697722,
0,
2.348881925374017
],
[
-0.8005595227922748,
5.269021929168135,
2.348881925374017
],
[
0,
0,
6.81685321
]
] | [
3,
3,
3,
3,
3,
3,
35,
35,
35,
7
] | [
1,
1,
1
] | -1.270612 | 2.2182 | 0.033137 | 12 | 12 | [
"Br",
"Li",
"N"
] |
mp-998324 | mp-998324 | RbCaCl3 | # generated using pymatgen
data_RbCaCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62021910
_cell_length_b 7.62021910
_cell_length_c 7.62021938
_cell_angle_alpha 60.22584488
_cell_angle_beta 60.22584488
_cell_angle_gamma 60.22585355
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbCaCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64621757
_cell_length_b 7.64621757
_cell_length_c 18.63372593
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
6.439444314200554,
4.561176258790937,
11.102853833538985
],
[
2.0349659177054575,
1.4414036022981234,
3.508676841989621
],
[
8.764894391111657,
6.2083351073300745,
15.112381836475269
],
[
4.36041599461656,
3.088562450837261,
7.518204844925904
],
[
... | [
[
6.614270465391457,
0,
3.7840673015493644
],
[
2.1946863275987365,
6.239545312985628,
3.7840673015493635
],
[
0,
0,
7.62021938
]
] | [
37,
37,
20,
20,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.613239 | 5.4138 | 0 | 161 | 161 | [
"Ca",
"Cl",
"Rb"
] |
mp-1211313 | mp-1211313 | LaTa2CuBrO7 | # generated using pymatgen
data_LaTa2CuBrO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92948400
_cell_length_b 3.92948400
_cell_length_c 11.79002800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_LaTa2CuBrO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92948400
_cell_length_b 3.92948400
_cell_length_c 11.79002800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.9647419999999998,
1.964742,
2.406115001450369e-16
],
[
0,
0,
2.252378739148
],
[
0,
0,
9.537649260852
],
[
0,
0,
5.895014
],
[
1.9647419999999998,
1.964742,
5.895014
],
[
-1.2030575007251846e-16,
1.964742,
1.833797375064... | [
[
3.929484,
0,
2.406115001450369e-16
],
[
-2.406115001450369e-16,
3.929484,
2.406115001450369e-16
],
[
0,
0,
11.790028
]
] | [
57,
73,
73,
29,
35,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.952771 | 0 | 0.0475 | 123 | 123 | [
"Br",
"Cu",
"La",
"O",
"Ta"
] |
mp-1246815 | mp-1246815 | ZrCrAgS4 | # generated using pymatgen
data_ZrCrAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23430054
_cell_length_b 6.15044266
_cell_length_c 6.57682433
_cell_angle_alpha 91.68269212
_cell_angle_beta 89.99901209
_cell_angle_gamma 90.00108043
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrCrAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15044266
_cell_length_b 3.61715027
_cell_length_c 6.57682433
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.68269212
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1720975187112255,
3.2872242121371413,
5.425709886724511
],
[
3.1720890507827795,
3.287145324278201,
1.808914095974199
],
[
0.09676090535742754,
3.2874871716669456,
0.00011458611923933918
],
[
6.246881335201545,
3.286777180936475,
3.617236131449724
],... | [
[
6.150442658906487,
0,
0.0001159792714105859
],
[
0.19312381558298322,
6.573988245097126,
0.00011339946116310348
],
[
0,
0,
7.2343005400000004
]
] | [
40,
40,
24,
24,
47,
47,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.1853 | 0.5246 | 0.024826 | 10 | 10 | [
"Ag",
"Cr",
"S",
"Zr"
] |
mp-7762 | mp-7762 | CdGe2O5 | # generated using pymatgen
data_CdGe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45570200
_cell_length_b 5.60612138
_cell_length_c 7.05155797
_cell_angle_alpha 105.36140889
_cell_angle_beta 103.00143931
_cell_angle_gamma 106.14216479
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CdGe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45570200
_cell_length_b 5.60612138
_cell_length_c 7.05155797
_cell_angle_alpha 105.36140889
_cell_angle_beta 103.00143931
_cell_angle_gamma 106.14216479
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.932613162200061,
1.5849237059713601,
4.09140238062415
],
[
0.44069681206408945,
3.4598406459484803,
0.24765702740706927
],
[
3.0195308421914824,
1.6104401240633708,
0.4393795242078945
],
[
0.35377913207266887,
3.43432422785647,
3.899679883823325
],
... | [
[
5.31584187973462,
0,
-1.2273994551340994
],
[
-1.9425319054704693,
5.044764351919841,
-1.4850991068346813
],
[
0,
0,
7.05155797
]
] | [
48,
48,
32,
32,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.93477 | 1.4854 | 0.012608 | 2 | 2 | [
"Cd",
"Ge",
"O"
] |
mp-21051 | mp-21051 | EuInPt | # generated using pymatgen
data_EuInPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51155500
_cell_length_b 7.46387000
_cell_length_c 8.57640500
_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_EuInPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51155500
_cell_length_b 7.46387000
_cell_length_c 8.57640500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.38366625,
3.4896652436699998,
7.05114282918
],
[
1.12788875,
0.24226975633,
2.7629403291799997
],
[
3.3836662499999997,
7.22160024367,
5.81346467082
],
[
1.1278887499999999,
3.9742047563300003,
1.5252621708200003
],
[
1.1278887499999999,
4.... | [
[
4.511555,
0,
2.762530694963619e-16
],
[
-4.570302252375977e-16,
7.46387,
4.570302252375977e-16
],
[
0,
0,
8.576405
]
] | [
63,
63,
63,
63,
49,
49,
49,
49,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.833009 | 0 | 0 | 62 | 62 | [
"Eu",
"In",
"Pt"
] |
mp-1187708 | mp-1187708 | Y2AlAg | # generated using pymatgen
data_Y2AlAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17201234
_cell_length_b 5.17201234
_cell_length_c 5.17201234
_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_Y2AlAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31433000
_cell_length_b 7.31433000
_cell_length_c 7.31433000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.479094075126599,
3.1671977940945055,
7.7580185099999985
],
[
1.4930313583755332,
1.0557325980315018,
2.58600617
],
[
0,
0,
0
],
[
2.986062716751066,
2.111465196063004,
5.172012339999998
]
] | [
[
4.479094075126599,
0,
2.586006169999999
],
[
1.4930313583755341,
4.222930392126007,
2.586006169999999
],
[
0,
0,
5.172012339999999
]
] | [
39,
39,
13,
47
] | [
1,
1,
1
] | -0.37362 | 0 | 0.002815 | 225 | 225 | [
"Ag",
"Al",
"Y"
] |
mp-1226286 | mp-1226286 | CrCdInS4 | # generated using pymatgen
data_CrCdInS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55548586
_cell_length_b 7.55548586
_cell_length_c 7.55548586
_cell_angle_alpha 120.67649636
_cell_angle_beta 119.76857001
_cell_angle_gamma 89.61680197
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CrCdInS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47809800
_cell_length_b 7.58190000
_cell_length_c 10.72074200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.332349129630657,
3.0951356633138305,
3.7260170072468806
],
[
1.083257379644421,
3.0951356633138305,
1.8756413090710446
],
[
4.338589902130112,
0.7646223142650483,
7.4928017068916715
],
[
4.326108357131201,
5.425649012362612,
7.514718167097158
],
[
... | [
[
6.498183499972472,
0,
3.7007513963516723
],
[
2.166514759288841,
6.190271326627661,
3.751282618142089
],
[
0,
0,
7.555485859495069
]
] | [
24,
24,
48,
48,
49,
49,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.908555 | 0.869 | 0.024737 | 74 | 74 | [
"Cd",
"Cr",
"In",
"S"
] |
mp-38684 | mp-38684 | Li2MgCl4 | # generated using pymatgen
data_Li2MgCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43162818
_cell_length_b 7.43162818
_cell_length_c 7.43162818
_cell_angle_alpha 120.17553321
_cell_angle_beta 119.49210813
_cell_angle_gamma 90.28908672
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li2MgCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41190200
_cell_length_b 7.48860599
_cell_length_c 10.48336199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.1996281006996306,
3.75133868163785,
3.608246983193206
],
[
5.382931614090295,
6.093594557743169,
9.222488984896176
],
[
2.1706492535798967,
6.093594557743169,
7.374431942281587
],
[
6.395585873901063,
2.3422558761053196,
11.178113134247525
],
[
... | [
[
6.424564721020797,
0,
3.6961140852291754
],
[
2.1706492535798967,
6.093594557743169,
3.6586178523516195
],
[
0,
0,
7.431628179859936
]
] | [
3,
3,
3,
3,
12,
12,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.18546 | 5.277 | 0.006551 | 74 | 74 | [
"Cl",
"Li",
"Mg"
] |
mp-20837 | mp-20837 | Gd(MnGe)2 | # generated using pymatgen
data_Gd(MnGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13978257
_cell_length_b 6.13978257
_cell_length_c 6.13978257
_cell_angle_alpha 142.27040984
_cell_angle_beta 142.27040984
_cell_angle_gamma 54.42168334
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Gd(MnGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97042600
_cell_length_b 3.97042600
_cell_length_c 10.92058400
_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
],
[
2.708199649709142,
0.9328641387976413,
1.786109455163612
],
[
0.6102961003271387,
2.7985924163929248,
1.7861094547846987
],
[
2.059133249889012,
2.315376255408857,
-0.11346622768911303
],
[
1.2593625001472686,
1.4160802997817095,... | [
[
3.7571514244001443,
0,
-1.2837818296469312
],
[
-0.43865567436386327,
3.731456555190566,
-1.2837818304047577
],
[
0,
0,
6.1397825699999995
]
] | [
64,
25,
25,
32,
32
] | [
1,
1,
1
] | -0.474668 | 0 | 0 | 139 | 139 | [
"Gd",
"Ge",
"Mn"
] |
mp-550206 | mp-550206 | CoO2 | # generated using pymatgen
data_CoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.82034650
_cell_length_b 10.22308554
_cell_length_c 4.94034351
_cell_angle_alpha 80.40981511
_cell_angle_beta 89.98149728
_cell_angle_gamma 90.31461126
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.84435176
_cell_length_b 2.84435176
_cell_length_c 30.24111428
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.812350372807562,
0.015446880729943498,
0.08159321997622648
],
[
1.4052586389825796,
2.451085313782668,
-0.33767855649040585
],
[
2.8224341589849957,
3.1101522249269147,
8.826633452311697
],
[
1.4092958992999527,
0.6750398918801301,
9.230902782251281
... | [
[
2.8203039818225397,
0,
0.015486451439157358
],
[
0.006114898024202999,
4.871296351290854,
-0.8230604247087092
],
[
0,
0,
10.223085540000001
]
] | [
27,
27,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.07405 | 0 | 0.006749 | 166 | 166 | [
"Co",
"O"
] |
mp-1104103 | mp-1104103 | Dy(MnAl2)4 | # generated using pymatgen
data_Dy(MnAl2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15200600
_cell_length_b 6.72449973
_cell_length_c 6.72449973
_cell_angle_alpha 81.56147359
_cell_angle_beta 67.47557341
_cell_angle_gamma 67.47557341
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Dy(MnAl2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.78443000
_cell_length_b 8.78443000
_cell_length_c 5.15200600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
3.5692439435585572,
3.1057650092264315,
1.4802122962115372
],
[
1.1897479807394475,
3.1057650092264315,
0.49340409856796535
],
[
2.37949596281911,
0,
4.349058063192308
],
[
0,
0,
3.362249865548736
],
[
3.9591100803102... | [
[
4.75899192563822,
0,
1.973616395287144
],
[
2.379495961478895,
6.211530018452863,
0.9868081971359306
],
[
0,
0,
6.724499731097472
]
] | [
66,
25,
25,
25,
25,
13,
13,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.342489 | 0 | 0 | 139 | 139 | [
"Al",
"Dy",
"Mn"
] |
mp-1101077 | mp-1101077 | Ho2CuGe6 | # generated using pymatgen
data_Ho2CuGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08523500
_cell_length_b 4.05961600
_cell_length_c 10.90985149
_cell_angle_alpha 100.72251154
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ho2CuGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05961600
_cell_length_b 21.43872600
_cell_length_c 4.08523500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.9710561099641155,
4.085235,
10.061202580097211
],
[
1.3192100102382476,
4.085235,
6.9667025527755815
],
[
3.094803007866482,
2.0426175,
5.433722021232192
],
[
2.851558031376738,
4.085235,
4.149151680440539
],
[
2.3867348824621897,
4.085235,... | [
[
3.9887341798492075,
0,
-0.755302396367621
],
[
-2.5014849832573686e-16,
4.085235,
2.5014849832573686e-16
],
[
0,
0,
10.90985149
]
] | [
67,
67,
29,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.404026 | 0 | 0.044865 | 38 | 38 | [
"Cu",
"Ge",
"Ho"
] |
mp-21352 | mp-21352 | NaIn2Au | # generated using pymatgen
data_NaIn2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71953925
_cell_length_b 5.71953925
_cell_length_c 8.04896400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 132.58678573
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaIn2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59912000
_cell_length_b 10.47380600
_cell_length_c 8.04896400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2995600003895915,
0.7358581882156497,
6.036723
],
[
-4.3300967802279525e-16,
4.5010448123084945,
2.012241000000001
],
[
-3.3194052660789237e-16,
1.4692131367970485,
0.42442992068400004
],
[
2.2995600003895915,
3.767689863727095,
7.6245340793160015
],... | [
[
4.599120000779184,
0,
1.3028246629682636e-15
],
[
-2.2995600003895924,
5.236903000524144,
3.502207717555077e-16
],
[
0,
0,
8.048964
]
] | [
11,
11,
49,
49,
49,
49,
79,
79
] | [
1,
1,
1
] | -0.288682 | 0 | 0 | 63 | 63 | [
"Au",
"In",
"Na"
] |
mp-1215184 | mp-1215184 | ZrTiCN | # generated using pymatgen
data_ZrTiCN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49619942
_cell_length_b 5.49619942
_cell_length_c 5.49619946
_cell_angle_alpha 33.65217158
_cell_angle_beta 33.65217158
_cell_angle_gamma 33.65217689
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrTiCN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18194376
_cell_length_b 3.18194376
_cell_length_c 15.54025666
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1091241256898292,
0.6794306959740516,
1.8286382272101394
],
[
3.3162149620210752,
2.031457244016024,
5.522809112056996
],
[
0.026035444880732957,
0.01594887355309168,
5.410107573518291
],
[
2.192580438674002,
1.343137723652736,
3.7421526847982123
]
] | [
[
3.0457175310076927,
0,
0.9210696491945461
],
[
1.3835857831694005,
2.713316358130602,
0.9210696491945461
],
[
0,
0,
5.49619946
]
] | [
40,
22,
6,
7
] | [
1,
1,
1
] | -1.322942 | 0 | 0.061225 | 160 | 160 | [
"C",
"N",
"Ti",
"Zr"
] |
mp-862843 | mp-862843 | PaZnRu2 | # generated using pymatgen
data_PaZnRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59124009
_cell_length_b 4.59124009
_cell_length_c 4.59124009
_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_PaZnRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49299400
_cell_length_b 6.49299400
_cell_length_c 6.49299400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.650753701875702,
1.8743659178516527,
4.59124009
],
[
0,
0,
0
],
[
3.9761305528135527,
2.8115488767774792,
6.886860135000001
],
[
1.3253768509378512,
0.9371829589258271,
2.2956200449999997
]
] | [
[
3.9761305528135527,
0,
2.2956200450000006
],
[
1.325376850937851,
3.7487318357033055,
2.2956200450000006
],
[
0,
0,
4.59124009
]
] | [
91,
30,
44,
44
] | [
1,
1,
1
] | -0.390574 | 0 | 0 | 225 | 225 | [
"Pa",
"Zn",
"Ru"
] |
mp-849287 | mp-849287 | V3O5F | # generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66361100
_cell_length_b 5.53686317
_cell_length_c 7.55285596
_cell_angle_alpha 84.76705741
_cell_angle_beta 88.37520768
_cell_angle_gamma 88.70868074
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66361100
_cell_length_b 5.53686317
_cell_length_c 7.55285596
_cell_angle_alpha 84.76705741
_cell_angle_beta 88.37520768
_cell_angle_gamma 88.70868074
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
2.50982439813619,
4.601030549200502,
5.54951699261675
],
[
2.3545455519454914,
2.8058542690245702,
7.852224718167627
],
[
2.455795521832161,
0.9877948592473539,
2.7296563461723076
],
[
4.692476886241887,
1.767287638245578,
5.387351873087414
],
[
... | [
[
4.661735946479713,
0,
0.13223284244048777
],
[
0.11050384105477672,
5.5126787765079515,
0.5049904666955468
],
[
0,
0,
7.55285596
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.57907 | 0.4449 | 0.027908 | 1 | 1 | [
"F",
"O",
"V"
] |
mp-1113012 | mp-1113012 | Cs2LiMoCl6 | # generated using pymatgen
data_Cs2LiMoCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32499127
_cell_length_b 7.32499127
_cell_length_c 7.32499127
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs2LiMoCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.35910200
_cell_length_b 10.35910200
_cell_length_c 10.35910200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.1145428407730797,
1.495207581820113,
3.662495635000001
],
[
6.343628522319237,
4.485622745460331,
10.987486905
],
[
4.229085681546158,
2.990415163640222,
7.324991270000001
],
[
0,
0,
0
],
[
3.1274849850456516,
4.548313808950885,
5.41696... | [
[
6.3436285223192375,
0,
3.662495635000001
],
[
2.1145428407730775,
5.980830327280441,
3.6624956350000004
],
[
0,
0,
7.324991269999999
]
] | [
55,
55,
3,
42,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.887269 | 1.6394 | 0.033437 | 225 | 225 | [
"Cl",
"Cs",
"Li",
"Mo"
] |
mp-10288 | mp-10288 | LaCuTeS | # generated using pymatgen
data_LaCuTeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78923100
_cell_length_b 6.49873900
_cell_length_c 7.52291503
_cell_angle_alpha 85.47923580
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaCuTeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49873900
_cell_length_b 7.78923100
_cell_length_c 7.52291503
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.52076420
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.015588188748119,
2.0645626052140416,
3.6763456689179996
],
[
2.1866713116444063,
1.6851923925774779,
7.570961168918
],
[
1.8901918120369303,
5.434947390368997,
4.112885331082
],
[
3.7191086891406426,
5.814317603005561,
0.21826983108199968
],
[
... | [
[
6.498739,
0,
3.979329957422035e-16
],
[
-0.5929589992149518,
7.499509995583039,
4.606456905873507e-16
],
[
0,
0,
7.789231
]
] | [
57,
57,
57,
57,
29,
29,
29,
29,
52,
52,
52,
52,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.561839 | 0.5769 | 0 | 14 | 14 | [
"Cu",
"La",
"S",
"Te"
] |
mp-754300 | mp-754300 | HoBiO3 | # generated using pymatgen
data_HoBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12732323
_cell_length_b 6.12732323
_cell_length_c 6.12732411
_cell_angle_alpha 58.51664743
_cell_angle_beta 58.51664743
_cell_angle_gamma 58.51664936
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98943412
_cell_length_b 5.98943412
_cell_length_c 15.17487652
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.022520923325942,
4.211963589816256,
7.631650011286814
],
[
0.9955073040538193,
0.6962268079187041,
4.350323328190916
],
[
4.515504631919549,
3.158003324758639,
4.194380627277463
],
[
2.5025235954602123,
1.7501870729763207,
7.787592712200267
],
[
... | [
[
5.225331874170875,
0,
2.9273246147388634
],
[
1.7926963532088864,
4.90819039773496,
2.9273246147388634
],
[
0,
0,
6.12732411
]
] | [
67,
67,
83,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.788017 | 2.6003 | 0.04968 | 148 | 148 | [
"Bi",
"Ho",
"O"
] |
mp-21282 | mp-21282 | Na2SO3 | # generated using pymatgen
data_Na2SO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52276407
_cell_length_b 5.52276407
_cell_length_c 6.19934800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000080
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na2SO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52276407
_cell_length_b 5.52276407
_cell_length_c 6.19934800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7613820016093804,
1.5942846676686742,
2.0713509511520014
],
[
0,
0,
3.099674
],
[
4.0876665039629803e-16,
3.1885693353373483,
4.127997048848001
],
[
0,
0,
0
],
[
2.7613820016093804,
1.5942846676686742,
5.177317289372001
],
[
4.0... | [
[
5.52276400321876,
0,
1.5644717141382979e-15
],
[
-2.7613820016093804,
4.782854003006023,
3.3817176703857544e-16
],
[
0,
0,
6.199348
]
] | [
11,
11,
11,
11,
16,
16,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.110623 | 5.0166 | 0.040612 | 147 | 147 | [
"Na",
"O",
"S"
] |
mp-1207396 | mp-1207396 | Zr2FeB2Ru5 | # generated using pymatgen
data_Zr2FeB2Ru5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.35611700
_cell_length_b 9.35611700
_cell_length_c 3.07790700
_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_Zr2FeB2Ru5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.35611700
_cell_length_b 9.35611700
_cell_length_c 3.07790700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-3.870096406302661e-16,
6.3203470731269995,
1.6422885731270003
],
[
3.077907,
3.035769926873,
7.7138284268729995
],
[
-1.0056117221781268e-16,
1.6422885731269998,
3.035769926873
],
[
3.0779069999999997,
7.7138284268729995,
6.320347073127
],
[
0,
... | [
[
3.077907,
0,
1.8846744778116164e-16
],
[
-5.728969368249068e-16,
9.356117,
5.728969368249068e-16
],
[
0,
0,
9.356117
]
] | [
40,
40,
40,
40,
26,
26,
5,
5,
5,
5,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.427547 | 0 | 0.005097 | 127 | 127 | [
"B",
"Fe",
"Ru",
"Zr"
] |
mp-15900 | mp-15900 | Sr3Sc2Cu2S2O5 | # generated using pymatgen
data_Sr3Sc2Cu2S2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.39607482
_cell_length_b 13.39607482
_cell_length_c 13.39607482
_cell_angle_alpha 162.41089532
_cell_angle_beta 162.41089532
_cell_angle_gamma 24.97443070
_symmetry_Int_Tables_number 1
_chemical_formula_s... | # generated using pymatgen
data_Sr3Sc2Cu2S2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09630200
_cell_length_b 4.09630200
_cell_length_c 26.15836199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
1.975623709304632,
2.0234908471272086,
-0.6262912940474125
],
[
2.548084386560161,
2.6098216019724827,
3.0739067199996652
],
[
1.4031630320491035,
1.437160092281934,
9.069585511905517
],
[
3.6498028017961452,
3.7382334138180533,
10.19505312194828
],
... | [
[
4.048141461174583,
0,
-0.6262912938216029
],
[
-0.09689404256531908,
4.046981694254416,
-0.6262912942732219
],
[
0,
0,
13.39607482
]
] | [
38,
38,
38,
21,
21,
29,
29,
16,
16,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.723189 | 1.6388 | 0.041168 | 139 | 139 | [
"Cu",
"O",
"S",
"Sc",
"Sr"
] |
mp-1212521 | mp-1212521 | GdSBr | # generated using pymatgen
data_GdSBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96979700
_cell_length_b 6.82156900
_cell_length_c 6.83969742
_cell_angle_alpha 80.74757696
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | # generated using pymatgen
data_GdSBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82156900
_cell_length_b 6.96979700
_cell_length_c 6.83969742
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.25242304
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | [
[
1.0847674079896896,
2.1514782801363697,
0.24627777699500025
],
[
4.637085592081502,
4.599231720793551,
6.723519223005001
],
[
1.226301092081502,
4.599231720793551,
3.7311762769950003
],
[
4.495551907989689,
2.151478280136369,
3.2386207230050004
],
[
... | [
[
6.821569,
0,
4.1770063205064057e-16
],
[
-1.0997159999288093,
6.75071000092992,
4.188106776269705e-16
],
[
0,
0,
6.969797
]
] | [
64,
64,
64,
64,
16,
16,
16,
16,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.34799 | 1.6637 | 0.005435 | 14 | 14 | [
"Br",
"Gd",
"S"
] |
mp-753506 | mp-753506 | LiBiS2 | # generated using pymatgen
data_LiBiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00434100
_cell_length_b 4.00434100
_cell_length_c 5.44703100
_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_LiBiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00434100
_cell_length_b 4.00434100
_cell_length_c 5.44703100
_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
],
[
2.0021705,
2.0021705,
2.7235155000000004
],
[
2.0021705,
2.0021705,
2.451951694172256e-16
],
[
0,
0,
2.7235155
]
] | [
[
4.004341,
0,
2.451951694172256e-16
],
[
-2.451951694172256e-16,
4.004341,
2.451951694172256e-16
],
[
0,
0,
5.447031
]
] | [
3,
83,
16,
16
] | [
1,
1,
1
] | -0.920619 | 0.209 | 0.066112 | 123 | 123 | [
"Li",
"Bi",
"S"
] |
mp-11576 | mp-11576 | YbTl | # generated using pymatgen
data_YbTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85987500
_cell_length_b 3.85987500
_cell_length_c 3.85987500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb... | # generated using pymatgen
data_YbTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85987500
_cell_length_b 3.85987500
_cell_length_c 3.85987500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb... | [
[
1.9299374999999999,
1.9299375,
1.9299375000000003
],
[
0,
0,
0
]
] | [
[
3.859875,
0,
2.3634917819294453e-16
],
[
-2.3634917819294453e-16,
3.859875,
2.3634917819294453e-16
],
[
0,
0,
3.859875
]
] | [
70,
81
] | [
1,
1,
1
] | -0.486335 | 0 | 0 | 221 | 221 | [
"Yb",
"Tl"
] |
mp-962 | mp-962 | SmZn2 | # generated using pymatgen
data_SmZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74776266
_cell_length_b 5.74776266
_cell_length_c 5.74776266
_cell_angle_alpha 133.27471386
_cell_angle_beta 100.68868944
_cell_angle_gamma 97.41355844
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55854400
_cell_length_b 7.33612400
_cell_length_c 7.58604400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
2.5252919954494852,
1.4956670262040477,
5.649465157990428
],
[
3.681846087160846,
3.777896616905114,
2.9720382249551056
],
[
2.480021321337529,
4.658465726904195,
5.754272681096691
],
[
3.7271167612728027,
0.6150979162049666,
2.8672307018488423
],
[
... | [
[
4.1848043476531664,
0,
1.8076880208360846
],
[
2.022333734957165,
5.273563643109162,
1.066052701427892
],
[
0,
0,
5.747762660681556
]
] | [
62,
62,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.377042 | 0 | 0 | 74 | 74 | [
"Sm",
"Zn"
] |
mp-1038975 | mp-1038975 | MgCd | # generated using pymatgen
data_MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.24930913
_cell_length_b 3.24930913
_cell_length_c 9.78384000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998228
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.24930913
_cell_length_b 3.24930913
_cell_length_c 9.78384000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
1.6246550001437317,
0.9379946666994392,
3.63005901984
],
[
1.6648238345591745e-16,
1.8759893333988777,
6.15378098016
],
[
1.6648238345591745e-16,
1.8759893333988777,
1.2321278904000006
],
[
1.6246550001437317,
0.9379946666994392,
8.5517121096
]
] | [
[
3.2493100002874646,
0,
9.2045460985726e-16
],
[
-1.6246550001437328,
2.8139840000983174,
1.9896280127473858e-16
],
[
0,
0,
9.78384
]
] | [
12,
12,
48,
48
] | [
1,
1,
1
] | -0.022271 | 0 | 0.07666 | 164 | 164 | [
"Mg",
"Cd"
] |
mp-1104174 | mp-1104174 | K4(NiO2)3 | # generated using pymatgen
data_K4(NiO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48305553
_cell_length_b 5.48305553
_cell_length_c 7.91456511
_cell_angle_alpha 88.84025256
_cell_angle_beta 88.84025256
_cell_angle_gamma 68.44965072
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_K4(NiO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.06718587
_cell_length_b 6.16779799
_cell_length_c 7.91456511
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.40267569
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.434017562797518,
1.6561950683363766,
3.034573609201041
],
[
5.060109604903204,
3.443084676533775,
5.101945908284292
],
[
2.6067422057586835,
1.7737232678961437,
7.128978800854453
],
[
4.887384961942038,
3.325556476974008,
1.00754071663088
],
[
... | [
[
5.481932324036211,
0,
0.1109772037426666
],
[
2.012194843664511,
5.0992797448701515,
0.11097720374266658
],
[
0,
0,
7.91456511
]
] | [
19,
19,
19,
19,
28,
28,
28,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.261841 | 0.665 | 0.019109 | 12 | 12 | [
"K",
"Ni",
"O"
] |
mp-776488 | mp-776488 | LiMnOF2 | # generated using pymatgen
data_LiMnOF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60130259
_cell_length_b 6.60129505
_cell_length_c 5.32091288
_cell_angle_alpha 83.65055063
_cell_angle_beta 96.34956014
_cell_angle_gamma 94.69121121
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiMnOF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.70990530
_cell_length_b 8.94574332
_cell_length_c 5.32091288
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.64859235
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9536024722072076,
3.971938802444579,
5.869582552014543
],
[
1.4260654231279446,
5.103256575700596,
4.527533426814708
],
[
4.5366831726650485,
1.4412725996186593,
3.2020889426241097
],
[
2.0091362215204702,
2.5725969173907615,
1.8600523829980902
],
... | [
[
5.288272616844299,
0,
0.5884612191849534
],
[
0.6744799182614747,
6.544516086287082,
0.5398910754458807
],
[
0,
0,
6.60130259
]
] | [
3,
3,
3,
3,
25,
25,
25,
25,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.67571 | 0.9443 | 0.022915 | 15 | 15 | [
"F",
"Li",
"Mn",
"O"
] |
mp-1188951 | mp-1188951 | U3Cu3Sb4 | # generated using pymatgen
data_U3Cu3Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.19639351
_cell_length_b 8.19639351
_cell_length_c 8.19639351
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_U3Cu3Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.46438000
_cell_length_b 9.46438000
_cell_length_c 9.46438000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.278702552761845,
0.8365409095834702,
3.4151639615157823
],
[
3.380839836102532,
2.5096227287504087,
-0.6830327930299629
],
[
-6.510144596234283e-16,
1.6730818191669394,
2.0490983774999996
],
[
-9.840813670109752e-16,
5.019245457500817,
-2.0490983775
... | [
[
7.727633911091503,
0,
-2.7321311712113423
],
[
-3.863816955545752,
6.692327276667755,
-2.732131169394329
],
[
0,
0,
8.19639351
]
] | [
92,
92,
92,
92,
92,
92,
29,
29,
29,
29,
29,
29,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.230373 | 0 | 0.035865 | 220 | 220 | [
"Cu",
"Sb",
"U"
] |
mp-9383 | mp-9383 | SrHfN2 | # generated using pymatgen
data_SrHfN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23107430
_cell_length_b 6.23107430
_cell_length_c 6.23107409
_cell_angle_alpha 31.25162986
_cell_angle_beta 31.25162986
_cell_angle_gamma 31.25162529
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrHfN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35672621
_cell_length_b 3.35672621
_cell_length_c 17.76608400
_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
],
[
2.361279555320751,
1.434429359164667,
4.019683704522274
],
[
3.6239407396147483,
2.201470376966945,
5.736268110763216
],
[
1.0986183710267539,
0.6673883413623898,
2.303099298281331
]
] | [
[
3.232666249792029,
0,
0.9041466595222736
],
[
1.489892860849473,
2.8688587183293346,
0.9041466595222736
],
[
0,
0,
6.23107409
]
] | [
38,
72,
7,
7
] | [
1,
1,
1
] | -1.558367 | 0.3518 | 0.03203 | 166 | 166 | [
"Sr",
"Hf",
"N"
] |
mp-1218376 | mp-1218376 | Sr2TiMoO6 | # generated using pymatgen
data_Sr2TiMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66738166
_cell_length_b 5.66738166
_cell_length_c 5.66738166
_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_Sr2TiMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01488801
_cell_length_b 8.01488801
_cell_length_c 8.01488801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.6360321635006743,
1.1568494370506262,
2.833690830000002
],
[
4.908096490502023,
3.4705483111518762,
8.50107249
],
[
0,
0,
0
],
[
3.2720643270013485,
2.3136988741012523,
5.667381660000002
],
[
4.938657571316214,
3.4921582586359823,
5.667... | [
[
4.908096490502022,
0,
2.8336908300000005
],
[
1.636032163500674,
4.6273977482025,
2.83369083
],
[
0,
0,
5.667381659999999
]
] | [
38,
38,
22,
42,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.039103 | 0 | 0.035786 | 225 | 225 | [
"Mo",
"O",
"Sr",
"Ti"
] |
mp-1225062 | mp-1225062 | Er2AlSi | # generated using pymatgen
data_Er2AlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96508400
_cell_length_b 5.77893900
_cell_length_c 7.92956400
_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_Er2AlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96508400
_cell_length_b 5.77893900
_cell_length_c 7.92956400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9912709999999999,
2.1947138955420002,
5.3846576594040005
],
[
0.991271,
0.694755604458,
1.419875659404
],
[
2.973813,
3.5156811089790003,
2.5558015615320007
],
[
2.9738129999999994,
5.152727391021,
6.520583561532
],
[
0.9912709999999997,
5.... | [
[
3.965084,
0,
2.427913714475192e-16
],
[
-3.5385795744089033e-16,
5.778939,
3.5385795744089033e-16
],
[
0,
0,
7.929564
]
] | [
68,
68,
68,
68,
13,
13,
14,
14
] | [
1,
1,
1
] | -0.621167 | 0 | 0.003685 | 26 | 26 | [
"Al",
"Er",
"Si"
] |
mp-1106249 | mp-1106249 | Ba4Co(ReO6)2 | # generated using pymatgen
data_Ba4Co(ReO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.98464263
_cell_length_b 9.98464263
_cell_length_c 9.98464264
_cell_angle_alpha 33.72932630
_cell_angle_beta 33.72932630
_cell_angle_gamma 33.72932711
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ba4Co(ReO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79332993
_cell_length_b 5.79332993
_cell_length_c 28.22321354
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
5.707361755918834,
3.497213171444367,
11.127050582612926
],
[
2.3541455471698733,
1.442513926250003,
2.2190214394584764
],
[
7.012979294205171,
4.297236553005654,
6.820209296905619
],
[
1.0485280088835358,
0.642490544688716,
6.52586272516578
],
[
... | [
[
5.544174335933427,
0,
1.6807146910356998
],
[
2.5173329671552804,
4.93972709769437,
1.6807146910356998
],
[
0,
0,
9.98464264
]
] | [
56,
56,
56,
56,
27,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.629654 | 1.5542 | 0 | 166 | 166 | [
"Ba",
"Co",
"O",
"Re"
] |
mp-30365 | mp-30365 | BeAu | # generated using pymatgen
data_BeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72356600
_cell_length_b 4.72356600
_cell_length_c 4.72356600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be... | # generated using pymatgen
data_BeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72356600
_cell_length_b 4.72356600
_cell_length_c 4.72356600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be... | [
[
0.7248453733979999,
1.636937626602,
3.086628373398
],
[
1.6369376266019997,
3.086628373398,
0.7248453733980003
],
[
3.086628373398,
0.724845373398,
1.6369376266020002
],
[
3.9987206266019997,
3.998720626602,
3.9987206266020006
],
[
3.991148750304... | [
[
4.723566,
0,
2.892349991230633e-16
],
[
-2.892349991230633e-16,
4.723566,
2.892349991230633e-16
],
[
0,
0,
4.723566
]
] | [
4,
4,
4,
4,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.136193 | 0 | 0 | 198 | 198 | [
"Be",
"Au"
] |
mp-1094403 | mp-1094403 | YMg2 | # generated using pymatgen
data_YMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.78042743
_cell_length_b 8.78042743
_cell_length_c 5.46681000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 157.98794839
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35258200
_cell_length_b 17.23786000
_cell_length_c 5.46681000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
2.93750332009471,
1.3667024999999997,
6.323236245285453
],
[
0.353415010433786,
4.100107499999999,
1.8171422714229641
],
[
1.836085609560111,
1.3667024999999997,
0.6601132278172938
],
[
0.7262530208543507,
1.3667024999999997,
3.7341423591159706
],
[
... | [
[
3.290918330528495,
0,
-0.640048913291583
],
[
8.791300982478732e-16,
5.46681,
3.347455684023371e-16
],
[
0,
0,
8.78042743
]
] | [
39,
39,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.02702 | 0 | 0.070389 | 63 | 63 | [
"Mg",
"Y"
] |
mp-1079666 | mp-1079666 | Ba2CdAs2 | # generated using pymatgen
data_Ba2CdAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.13142823
_cell_length_b 9.13142823
_cell_length_c 8.17218800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.45839987
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba2CdAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65617000
_cell_length_b 17.65933201
_cell_length_c 8.17218800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.3313119924841008,
7.289150397848,
5.049231551583875
],
[
3.1709876412075966,
3.203056397848001,
2.8950921784828023
],
[
2.0813410838615316,
1.8890176005760002,
7.893846919107464
],
[
2.4209585498301642,
5.9751116005760005,
0.05047681095921464
],
[
... | [
[
4.502299633691695,
0,
-1.187104499933322
],
[
1.3141880620215611e-15,
8.172188,
5.004021938115205e-16
],
[
0,
0,
9.13142823
]
] | [
56,
56,
56,
56,
48,
48,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.94253 | 0.3903 | 0 | 36 | 36 | [
"As",
"Ba",
"Cd"
] |
mp-2054 | mp-2054 | TbHg | # generated using pymatgen
data_TbHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74307000
_cell_length_b 3.74307000
_cell_length_c 3.74307000
_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_TbHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74307000
_cell_length_b 3.74307000
_cell_length_c 3.74307000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb... | [
[
1.8715349999999997,
1.871535,
1.8715350000000002
],
[
0,
0,
0
]
] | [
[
3.74307,
0,
2.2919693472422415e-16
],
[
-2.2919693472422415e-16,
3.74307,
2.2919693472422415e-16
],
[
0,
0,
3.74307
]
] | [
65,
80
] | [
1,
1,
1
] | -0.485752 | 0 | 0 | 221 | 221 | [
"Hg",
"Tb"
] |
mp-861908 | mp-861908 | TaTiRu2 | # generated using pymatgen
data_TaTiRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43107474
_cell_length_b 4.43107474
_cell_length_c 4.43107474
_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_TaTiRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26648599
_cell_length_b 6.26648599
_cell_length_c 6.26648599
_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
],
[
2.558282193938351,
1.8089786875226073,
4.43107474
],
[
1.2791410969691752,
0.9044893437613032,
2.2155373700000007
],
[
3.837423290907526,
2.71346803128391,
6.6466121099999995
]
] | [
[
3.8374232909075263,
0,
2.2155373699999994
],
[
1.2791410969691748,
3.6179573750452128,
2.2155373699999994
],
[
0,
0,
4.43107474
]
] | [
73,
22,
44,
44
] | [
1,
1,
1
] | -0.552428 | 0 | 0 | 225 | 225 | [
"Ta",
"Ti",
"Ru"
] |
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