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-10000 | mp-10000 | Hf2S | # generated using pymatgen
data_Hf2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38667871
_cell_length_b 3.38667871
_cell_length_c 11.78735800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001383
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Hf2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38667871
_cell_length_b 3.38667871
_cell_length_c 11.78735800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7072721007122425e-16,
1.955300001122801,
1.184358369766001
],
[
1.6933390010236906,
0.9776500005614005,
7.078037369765999
],
[
1.7072721007122425e-16,
1.955300001122801,
4.709320630234
],
[
1.6933390010236906,
0.9776500005614005,
10.602999630233999
]... | [
[
3.386678002047381,
0,
9.59367797720409e-16
],
[
-1.6933390010236902,
2.932950001684201,
2.0737426209709935e-16
],
[
0,
0,
11.787358
]
] | [
72,
72,
72,
72,
16,
16
] | [
1,
1,
1
] | -1.195884 | 0 | 0 | 194 | 194 | [
"Hf",
"S"
] |
mp-1174015 | mp-1174015 | Li3Mn2O5 | # generated using pymatgen
data_Li3Mn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.87567826
_cell_length_b 5.09764414
_cell_length_c 13.16763911
_cell_angle_alpha 99.59077464
_cell_angle_beta 96.26265956
_cell_angle_gamma 73.62163911
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li3Mn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.78156901
_cell_length_b 2.87567826
_cell_length_c 13.30434736
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.14800122
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.2494194515915846,
2.4215351242707395,
9.9229466267646
],
[
1.143618399357062,
0.0002662501161175871,
2.75942420029485
],
[
2.6593339184496707,
2.336712678186749,
2.128632671547943
],
[
0.9805694094239352,
2.504174319402561,
4.239340854454441
],
[
... | [
[
2.858516958994313,
0,
0.3136977050896779
],
[
1.3528535510043962,
4.840911202145321,
0.8493184211796445
],
[
0,
0,
13.16763911
]
] | [
3,
3,
3,
3,
3,
3,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.124023 | 0.0059 | 0.047993 | 12 | 12 | [
"Li",
"Mn",
"O"
] |
mp-189 | mp-189 | SiRu | # generated using pymatgen
data_SiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74398200
_cell_length_b 4.74398200
_cell_length_c 4.74398200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si... | # generated using pymatgen
data_SiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74398200
_cell_length_b 4.74398200
_cell_length_c 4.74398200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si... | [
[
3.1445010288799997,
0.7725100288800001,
1.5994809711200002
],
[
0.77251002888,
1.59948097112,
3.14450102888
],
[
1.5994809711199998,
3.1445010288799997,
0.7725100288800003
],
[
3.9714719711199997,
3.97147197112,
3.9714719711200006
],
[
1.75901634... | [
[
4.743982,
0,
2.9048511857563295e-16
],
[
-2.9048511857563295e-16,
4.743982,
2.9048511857563295e-16
],
[
0,
0,
4.743982
]
] | [
14,
14,
14,
14,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.613613 | 0.2541 | 0 | 198 | 198 | [
"Si",
"Ru"
] |
mp-865599 | mp-865599 | Lu2RuPt | # generated using pymatgen
data_Lu2RuPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77542868
_cell_length_b 4.77542868
_cell_length_c 4.77542868
_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_Lu2RuPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75347601
_cell_length_b 6.75347601
_cell_length_c 6.75347601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.13564255084079,
2.924340892263153,
7.163143020000001
],
[
1.37854751694693,
0.9747802974210519,
2.3877143400000005
],
[
0,
0,
0
],
[
2.7570950338938602,
1.949560594842102,
4.775428680000001
]
] | [
[
4.135642550840789,
0,
2.3877143400000005
],
[
1.3785475169469297,
3.899121189684204,
2.3877143400000005
],
[
0,
0,
4.77542868
]
] | [
71,
71,
44,
78
] | [
1,
1,
1
] | -0.926285 | 0 | 0 | 225 | 225 | [
"Lu",
"Pt",
"Ru"
] |
mp-1228580 | mp-1228580 | Ba2As6O11 | # generated using pymatgen
data_Ba2As6O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35218700
_cell_length_b 7.32986970
_cell_length_c 9.57520246
_cell_angle_alpha 69.92813871
_cell_angle_beta 86.14813688
_cell_angle_gamma 84.22838253
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba2As6O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35218700
_cell_length_b 7.32986970
_cell_length_c 9.57520246
_cell_angle_alpha 69.92813871
_cell_angle_beta 86.14813688
_cell_angle_gamma 84.22838253
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.34010984511985,
2.1367277688876003,
4.846626702895426
],
[
4.362592895972106,
4.7926202756309,
7.41432033127962
],
[
4.007295394697377,
0.8756874062650101,
2.3696615190355077
],
[
1.8945524966160512,
6.066621231764742,
10.174098960314636
],
[
4... | [
[
5.340096781909507,
0,
0.35954421537374354
],
[
0.5694126435503816,
6.86108708906935,
2.5155999317357542
],
[
0,
0,
9.57520246
]
] | [
56,
56,
33,
33,
33,
33,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.065663 | 3.1948 | 0.000637 | 1 | 1 | [
"As",
"Ba",
"O"
] |
mp-1105696 | mp-1105696 | Pr(ErS2)3 | # generated using pymatgen
data_Pr(ErS2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97934000
_cell_length_b 11.05652300
_cell_length_c 11.30120858
_cell_angle_alpha 71.28812938
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Pr(ErS2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.05652300
_cell_length_b 3.97934000
_cell_length_c 11.30120858
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.71187062
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.9948350000000001,
4.726024769465519,
7.49833775019787
],
[
2.9845049999999995,
5.746092797420779,
0.25583622116910426
],
[
0.9948349999999999,
8.587722843430509,
8.370731945300657
],
[
2.984505,
1.884394723455789,
-0.6165579739336814
],
[
0.994... | [
[
3.97934,
0,
2.4366429968595143e-16
],
[
-6.412322629291036e-16,
10.472117566886297,
-3.5470346086330258
],
[
0,
0,
11.30120858
]
] | [
59,
59,
68,
68,
68,
68,
68,
68,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.385236 | 1.0144 | 0 | 11 | 11 | [
"Er",
"Pr",
"S"
] |
mp-24199 | mp-24199 | LiHF2 | # generated using pymatgen
data_LiHF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77235667
_cell_length_b 4.77235667
_cell_length_c 4.77235623
_cell_angle_alpha 37.06500440
_cell_angle_beta 37.06500440
_cell_angle_gamma 37.06500272
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LiHF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03371600
_cell_length_b 3.03371600
_cell_length_c 13.31796467
_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
],
[
2.076488780670705,
1.288799067759313,
3.350421781353182
],
[
1.7187014578060196,
1.066733833188112,
4.417722842446742
],
[
2.4342761035353897,
1.5108643023305135,
2.2831207202596207
]
] | [
[
2.876398249250049,
0,
0.9642436663531821
],
[
1.2765793120913604,
2.577598135518626,
0.9642436663531821
],
[
0,
0,
4.77235623
]
] | [
3,
1,
9,
9
] | [
1,
1,
1
] | -2.540592 | 8.0926 | 0 | 166 | 166 | [
"F",
"H",
"Li"
] |
mp-1079148 | mp-1079148 | LuSnRh | # generated using pymatgen
data_LuSnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62188385
_cell_length_b 7.62188385
_cell_length_c 3.66142100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999873
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LuSnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62188385
_cell_length_b 7.62188385
_cell_length_c 3.66142100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8307105000000015,
3.9484073148550407,
-2.2796140844479376
],
[
1.830710500000001,
2.652337808411425,
1.5313278692803247
],
[
1.8307105000000023,
6.600745123266464,
0.7482859225475894
],
[
3.6614210000000007,
1.762577168030475,
-1.0176244284756983
],
... | [
[
3.661421,
0,
2.2419737539904505e-16
],
[
2.5271406168532695e-15,
6.6007451232664645,
-3.810942071310012
],
[
0,
0,
7.62188385
]
] | [
71,
71,
71,
50,
50,
50,
45,
45,
45
] | [
1,
1,
1
] | -0.899361 | 0 | 0 | 189 | 189 | [
"Lu",
"Rh",
"Sn"
] |
mp-1222977 | mp-1222977 | LaY3(MnSi)4 | # generated using pymatgen
data_LaY3(MnSi)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95850800
_cell_length_b 3.95850800
_cell_length_c 14.60459900
_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_LaY3(MnSi)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95850800
_cell_length_b 3.95850800
_cell_length_c 14.60459900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.9792539999999998,
1.979254,
2.4476285602070003
],
[
1.9792539999999998,
1.979254,
9.715651066354
],
[
0,
0,
5.077011354969001
],
[
0,
0,
12.168654118993
],
[
1.979254,
0,
14.491427962349
],
[
1.979254,
0,
7.372124087819
... | [
[
3.958508,
0,
2.4238870757995955e-16
],
[
-2.4238870757995955e-16,
3.958508,
2.4238870757995955e-16
],
[
0,
0,
14.604599
]
] | [
57,
39,
39,
39,
25,
25,
25,
25,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.533324 | 0 | 0.011043 | 99 | 99 | [
"La",
"Mn",
"Si",
"Y"
] |
mp-1221609 | mp-1221609 | MnGa(CuSe2)2 | # generated using pymatgen
data_MnGa(CuSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93526952
_cell_length_b 6.93526952
_cell_length_c 6.93526952
_cell_angle_alpha 132.24124030
_cell_angle_beta 132.24124030
_cell_angle_gamma 69.84827990
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_MnGa(CuSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61496800
_cell_length_b 5.61496800
_cell_length_c 11.37260401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
3.599173650717745,
1.258687145044024,
1.1946253557581712
],
[
2.0640222313702994,
2.517374290088048,
-2.2730094041778806
],
[
0.528870812022854,
3.776061435132072,
1.194625355886068
],
[
0,
0,
0
],
[
0.016501270117568186,
3.1851178900310635,
... | [
[
5.134325070065191,
0,
-2.2730094043057774
],
[
-1.0062806073245916,
5.034748580176096,
-2.2730094040499838
],
[
0,
0,
6.93526952
]
] | [
25,
31,
29,
29,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.63505 | 0.0531 | 0 | 82 | 82 | [
"Cu",
"Ga",
"Mn",
"Se"
] |
mp-28358 | mp-28358 | NbAlCl8 | # generated using pymatgen
data_NbAlCl8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.92948567
_cell_length_b 9.92948567
_cell_length_c 8.74168900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 128.38548880
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NbAlCl8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.64550600
_cell_length_b 17.87831001
_cell_length_c 8.74168900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.9010751680508005,
2.1854222499999993,
4.341461709947163
],
[
0.8821596133598694,
6.556266749999999,
1.824245225042087
],
[
2.4438345393107936,
6.556266749999999,
5.05368124046276
],
[
5.3394002420998765,
2.1854222499999993,
1.1120256945264901
],
[
... | [
[
7.783234781410666,
0,
-3.7637787350107503
],
[
3.3468156881154024e-15,
8.741689,
5.352740726495813e-16
],
[
0,
0,
9.92948567
]
] | [
41,
41,
13,
13,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.837967 | 2.0189 | 0 | 63 | 63 | [
"Al",
"Cl",
"Nb"
] |
mp-1105240 | mp-1105240 | KNdMnWO6 | # generated using pymatgen
data_KNdMnWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66246328
_cell_length_b 5.75818100
_cell_length_c 8.27038383
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.53522937
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KNdMnWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66246328
_cell_length_b 5.75818100
_cell_length_c 8.27038383
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.53522937
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3890831935551378,
4.3383287290200006,
0.0034732748198524096
],
[
4.273133023932432,
1.4592382290199999,
8.214015340187718
],
[
1.4445955613513861,
4.736869710573,
4.129677732090147
],
[
4.217620656136184,
1.8577792105730002,
4.087810882917424
],
[
... | [
[
5.66221621748757,
0,
-0.05289521499242986
],
[
-3.525868965280553e-16,
5.758181,
3.525868965280553e-16
],
[
0,
0,
8.27038383
]
] | [
19,
19,
60,
60,
25,
25,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.653304 | 2.6477 | 0 | 4 | 4 | [
"K",
"Mn",
"Nd",
"O",
"W"
] |
mp-1038873 | mp-1038873 | Ce2Mg | # generated using pymatgen
data_Ce2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13697831
_cell_length_b 3.13697831
_cell_length_c 18.06156500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000659
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ce2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13697831
_cell_length_b 3.13697831
_cell_length_c 18.06156500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
8.243019598402856e-16,
1.8111353318549228,
9.0307825
],
[
0,
0,
12.033752481595002
],
[
0,
0,
0
],
[
0,
0,
6.027812518405
],
[
8.243019598402856e-16,
1.8111353318549228,
15.048299926355002
],
[
8.243019598402856e-16,
1.8111353... | [
[
3.1369779975324397,
0,
8.886335433042953e-16
],
[
-1.5684889987662196,
2.716702997782385,
1.9208452231680868e-16
],
[
0,
0,
18.061565
]
] | [
58,
58,
58,
58,
12,
12
] | [
1,
1,
1
] | 0.064942 | 0 | 0.077478 | 187 | 187 | [
"Ce",
"Mg"
] |
mp-558155 | mp-558155 | KFeF4 | # generated using pymatgen
data_KFeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50333095
_cell_length_b 6.50333095
_cell_length_c 7.75559600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 144.20525512
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KFeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99711600
_cell_length_b 12.37725000
_cell_length_c 7.75559600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9985579996248004,
2.834476889889223,
1.938899000000001
],
[
-9.26201819821687e-16,
3.35414810823141,
5.8166970000000005
],
[
0,
0,
0
],
[
0,
0,
3.877798
],
[
-4.854570447256632e-16,
1.8602140336850894,
3.47047409808
],
[
1.99855... | [
[
3.9971159992496017,
0,
1.1322908086079845e-15
],
[
-1.9985579996248017,
6.188624998120633,
3.9821417158567077e-16
],
[
0,
0,
7.755596
]
] | [
19,
19,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.842356 | 2.2201 | 0.000384 | 63 | 63 | [
"F",
"Fe",
"K"
] |
mp-1187278 | mp-1187278 | Tb3Dy | # generated using pymatgen
data_Tb3Dy
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17279909
_cell_length_b 6.17279909
_cell_length_c 6.17279909
_cell_angle_alpha 131.80477687
_cell_angle_beta 131.80477687
_cell_angle_gamma 70.53753589
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tb3Dy
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04061400
_cell_length_b 5.04061400
_cell_length_c 10.07959401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.220871698334296,
1.1270790115993568,
1.028355118129873
],
[
0.4599540291923757,
3.3812370347980707,
1.0283551178727635
],
[
1.8404128637633361,
2.254158023198714,
-2.058044426998682
],
[
0,
0,
0
]
] | [
[
4.601330532905257,
0,
-2.0580444267415725
],
[
-0.9205048053785844,
4.508316046397428,
-2.0580444272557914
],
[
0,
0,
6.17279909
]
] | [
65,
65,
65,
66
] | [
1,
1,
1
] | 0.020506 | 0 | 0.020506 | 139 | 139 | [
"Dy",
"Tb"
] |
mp-7790 | mp-7790 | Ti2N | # generated using pymatgen
data_Ti2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32276250
_cell_length_b 5.32276250
_cell_length_c 5.32276250
_cell_angle_alpha 134.09418959
_cell_angle_beta 134.09418959
_cell_angle_gamma 66.94092970
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15148200
_cell_length_b 4.15148200
_cell_length_c 8.88018000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | [
[
1.166884352708202,
3.6902300397487355,
2.7553018041566313
],
[
2.2939928731876327,
2.750029669870792,
0.09392055436824517
],
[
-0.28395277087461995,
1.9509721795189254,
-0.6704825362451291
],
[
0.8431557496048114,
1.010771809640982,
1.9908987139664827
... | [
[
3.8227913523550856,
0,
-1.6189716154094091
],
[
-0.6856427295626406,
3.7608014795117746,
-1.6189716162558616
],
[
0,
0,
5.322762499999999
]
] | [
22,
22,
22,
22,
7,
7
] | [
1,
1,
1
] | -1.423147 | 0 | 0.014623 | 141 | 141 | [
"Ti",
"N"
] |
mp-1183955 | mp-1183955 | CsHS | # generated using pymatgen
data_CsHS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55254994
_cell_length_b 7.55254994
_cell_length_c 7.55254994
_cell_angle_alpha 112.15505813
_cell_angle_beta 112.15505813
_cell_angle_gamma 104.22740993
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsHS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.42971200
_cell_length_b 8.42971200
_cell_length_c 9.27598800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs... | [
[
2.539701812686531,
1.559621832254297,
3.7762749701417127
],
[
5.981159796301607,
1.65081604002987,
-1.3408185320777033
],
[
4.1776474544445215,
4.587671288987316,
1.3408185326445556
],
[
0.6241853948454422,
4.6788654967628895,
-0.9280993821728885
],
... | [
[
6.994920043214154,
0,
-2.848175587401973
],
[
-3.8310328356821794,
6.238487329017186,
-1.8561987646292013
],
[
0,
0,
7.55254994
]
] | [
55,
55,
55,
55,
1,
1,
1,
1,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.933979 | 3.6321 | 0 | 87 | 87 | [
"Cs",
"H",
"S"
] |
mp-1220046 | mp-1220046 | Ni11(GeSe2)2 | # generated using pymatgen
data_Ni11(GeSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61776000
_cell_length_b 3.61776000
_cell_length_c 18.41398400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ni11(GeSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61776000
_cell_length_b 3.61776000
_cell_length_c 18.41398400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
-1.1076195510208322e-16,
1.80888,
7.473370648352001
],
[
1.80888,
0,
16.643461024416
],
[
1.80888,
0,
7.473370648352001
],
[
-1.1076195510208322e-16,
1.80888,
16.643461024416
],
[
1.80888,
0,
1.7736533528640002
],
[
-1.10761955102... | [
[
3.61776,
0,
2.2152391020416643e-16
],
[
-2.2152391020416643e-16,
3.61776,
2.2152391020416643e-16
],
[
0,
0,
18.413984
]
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
32,
32,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.394623 | 0 | 0.001492 | 99 | 99 | [
"Ge",
"Ni",
"Se"
] |
mp-1206283 | mp-1206283 | Sr2CaOsO6 | # generated using pymatgen
data_Sr2CaOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87909933
_cell_length_b 5.87909933
_cell_length_c 5.87909933
_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_Sr2CaOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31430201
_cell_length_b 8.31430201
_cell_length_c 8.31430201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.0914493711520725,
3.600198376409614,
8.818648995
],
[
1.697149790384024,
1.200066125469871,
2.9395496650000004
],
[
3.394299580768048,
2.400132250939742,
5.879099330000001
],
[
0,
0,
0
],
[
2.483911095910669,
3.687615993253341,
4.302260... | [
[
5.091449371152073,
0,
2.939549665000001
],
[
1.6971497903840236,
4.800264501879486,
2.939549665000001
],
[
0,
0,
5.87909933
]
] | [
38,
38,
20,
76,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.635444 | 0 | 0.004777 | 225 | 225 | [
"Ca",
"O",
"Os",
"Sr"
] |
mp-35162 | mp-35162 | MnIn2O4 | # generated using pymatgen
data_MnIn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48924762
_cell_length_b 6.48924762
_cell_length_c 6.48924762
_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_MnIn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.17718199
_cell_length_b 9.17718199
_cell_length_c 9.17718199
_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
],
[
5.6198532903677085,
3.973836370892537,
9.73387143
],
[
2.8099266451838543,
1.9869181854462692,
4.866935714999999
],
[
3.7465688602451386,
4.63614243270796,
6.4892476199999996
],
[
2.809926645183855,
1.9869181854462679,
8.1115... | [
[
5.6198532903677085,
0,
3.2446238099999993
],
[
1.873284430122569,
5.298448494523383,
3.2446238100000007
],
[
0,
0,
6.48924762
]
] | [
25,
25,
49,
49,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.999021 | 0.8682 | 0 | 227 | 227 | [
"In",
"Mn",
"O"
] |
mp-1799 | mp-1799 | TaCo2 | # generated using pymatgen
data_TaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75840579
_cell_length_b 4.75840579
_cell_length_c 4.75840579
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72940200
_cell_length_b 6.72940200
_cell_length_c 6.72940200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
4.120900295654962,
2.9139165436512715,
7.137608685000001
],
[
0,
0,
0
],
[
2.747266863769975,
3.399569300926484,
4.758405790000001
],
[
2.0604501478274804,
1.4569582718256362,
3.5688043425000004
],
[
2.0604501478274804,
1.4569582718256362,
... | [
[
4.120900295654961,
0,
2.3792028950000006
],
[
1.373633431884987,
3.885222058201695,
2.3792028950000006
],
[
0,
0,
4.75840579
]
] | [
73,
73,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.217151 | 0 | 0.025251 | 227 | 227 | [
"Ta",
"Co"
] |
mp-1184109 | mp-1184109 | DyTmCu2 | # generated using pymatgen
data_DyTmCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87210290
_cell_length_b 4.87210290
_cell_length_c 4.87210290
_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_DyTmCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89019400
_cell_length_b 6.89019400
_cell_length_c 6.89019400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.812909920834556,
1.9890276798890292,
4.8721029
],
[
0,
0,
0
],
[
1.406454960417278,
0.9945138399445148,
2.4360514500000003
],
[
4.219364881251834,
2.983541519833543,
7.308154349999999
]
] | [
[
4.219364881251835,
0,
2.4360514499999995
],
[
1.406454960417277,
3.9780553597780575,
2.43605145
],
[
0,
0,
4.872102899999999
]
] | [
66,
69,
29,
29
] | [
1,
1,
1
] | -0.267973 | 0 | 0.002892 | 225 | 225 | [
"Cu",
"Dy",
"Tm"
] |
mp-505363 | mp-505363 | P3Pd7 | # generated using pymatgen
data_P3Pd7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38341487
_cell_length_b 7.38341487
_cell_length_c 7.38341502
_cell_angle_alpha 110.05484586
_cell_angle_beta 110.05484586
_cell_angle_gamma 110.05485606
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_P3Pd7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.10033169
_cell_length_b 12.10033169
_cell_length_c 7.16793341
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4362553475415125,
1.069753995976786,
4.763432915610344
],
[
-1.2769433679335633,
3.770917019254309,
4.213699106025808
],
[
2.7137755972021225,
1.2094946728749716,
1.1153716448638153
],
[
1.013725376978609,
4.804091713480806,
1.3268853199489314
],
[... | [
[
6.782242939471153,
0,
-2.319579732868809
],
[
-3.3911208647013353,
6.050165688106067,
-2.5319181602074776
],
[
0,
0,
7.38341487
]
] | [
15,
15,
15,
15,
15,
15,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.473607 | 0 | 0 | 146 | 146 | [
"P",
"Pd"
] |
mp-1188870 | mp-1188870 | PrZn3 | # generated using pymatgen
data_PrZn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58470600
_cell_length_b 6.73724800
_cell_length_c 10.46567300
_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_PrZn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58470600
_cell_length_b 6.73724800
_cell_length_c 10.46567300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1461764999999997,
1.860032902336,
6.8935190259670005
],
[
1.1461764999999997,
5.228656902336001,
8.804990474033001
],
[
3.438529499999999,
4.877215097664,
3.5721539740330006
],
[
3.4385294999999996,
1.508591097664,
1.6606825259670002
],
[
1.146... | [
[
4.584706,
0,
2.8073227639658324e-16
],
[
-4.1253745991309534e-16,
6.737248,
4.1253745991309534e-16
],
[
0,
0,
10.465673
]
] | [
59,
59,
59,
59,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.337512 | 0 | 0.001524 | 62 | 62 | [
"Pr",
"Zn"
] |
mp-36600 | mp-36600 | Ag3SBr | # generated using pymatgen
data_Ag3SBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97888937
_cell_length_b 6.90592324
_cell_length_c 6.86416067
_cell_angle_alpha 60.90296584
_cell_angle_beta 59.84408842
_cell_angle_gamma 59.25294575
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ag3SBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.60245600
_cell_length_b 9.81120000
_cell_length_c 9.92773600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.7176163867170227,
5.283021603062842,
1.4412161412191515
],
[
1.4784133028890087,
5.302649756323931,
-1.5425743888902437
],
[
4.729848777011487,
2.4604513900791574,
1.441216141811791
],
[
4.491262800479365,
3.1831366222710744,
-1.5425743884452219
],
... | [
[
5.997885716782978,
0,
-3.337973721423573
],
[
-2.0265790638059484,
5.645140425967371,
-3.337973722608851
],
[
0,
0,
6.90592324
]
] | [
47,
47,
47,
47,
47,
47,
16,
16,
35,
35
] | [
1,
1,
1
] | -0.342153 | 0.5085 | 0.04518 | 42 | 42 | [
"Ag",
"Br",
"S"
] |
mp-1177755 | mp-1177755 | Li3Co2SnO6 | # generated using pymatgen
data_Li3Co2SnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70706081
_cell_length_b 6.70706081
_cell_length_c 6.06149198
_cell_angle_alpha 76.63562206
_cell_angle_beta 76.63562206
_cell_angle_gamma 26.42840944
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li3Co2SnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.05894600
_cell_length_b 3.06636400
_cell_length_c 6.06149198
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.73488650
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
0.7519955360254298,
3.938049849342656,
3.202577742338415
],
[
1.9041931660112146,
1.9501121483347883,
1.402464258210261
],
[
0.9194883191104457,
0.8881762438916639,
3.915891363780244
],
[
1.736700382926198,
4.999985753785782,
... | [
[
2.9851736129627358,
0,
-0.7009469907730561
],
[
-0.3289849109260917,
5.888161997677445,
-1.4010718186782674
],
[
0,
0,
6.707060809999999
]
] | [
3,
3,
3,
27,
27,
50,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.833821 | 0.0324 | 0.076561 | 12 | 12 | [
"Co",
"Li",
"O",
"Sn"
] |
mp-1227279 | mp-1227279 | Be4AlNi | # generated using pymatgen
data_Be4AlNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25335477
_cell_length_b 4.25335477
_cell_length_c 4.25335477
_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_Be4AlNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01515200
_cell_length_b 6.01515200
_cell_length_c 6.01515200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.455675521418478,
3.049380762188476,
4.25335477
],
[
1.8367421516491225,
1.2987728307222648,
3.181330727059661
],
[
1.8367421516491225,
1.2987728307222648,
5.32537881294034
],
[
3.6935422609571913,
1.2987728307222652,
4.2533547700000005
],
[
3.6... | [
[
3.683513282127718,
0,
2.1266773849999994
],
[
1.2278377607092388,
3.472849627177635,
2.1266773849999994
],
[
0,
0,
4.25335477
]
] | [
4,
4,
4,
4,
13,
28
] | [
1,
1,
1
] | -0.29124 | 0 | 0 | 216 | 216 | [
"Al",
"Be",
"Ni"
] |
mp-13986 | mp-13986 | Li2PtF6 | # generated using pymatgen
data_Li2PtF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73547600
_cell_length_b 4.73547600
_cell_length_c 9.32613100
_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_Li2PtF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73547600
_cell_length_b 4.73547600
_cell_length_c 9.32613100
_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,
3.137842057867
],
[
2.367738,
2.367738,
7.800907557867
],
[
0,
0,
6.188288942133
],
[
2.367738,
2.367738,
1.5252234421330002
],
[
2.367738,
2.367738,
4.6630655
],
[
0,
0,
0
],
[
1.4571296425799998,
3.2783... | [
[
4.735476,
0,
2.899642762919556e-16
],
[
-2.899642762919556e-16,
4.735476,
2.899642762919556e-16
],
[
0,
0,
9.326131
]
] | [
3,
3,
3,
3,
78,
78,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.419355 | 2.5092 | 0 | 136 | 136 | [
"F",
"Li",
"Pt"
] |
mp-505820 | mp-505820 | NiPS | # generated using pymatgen
data_NiPS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53621900
_cell_length_b 5.53621900
_cell_length_c 5.53621900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni... | # generated using pymatgen
data_NiPS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53621900
_cell_length_b 5.53621900
_cell_length_c 5.53621900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni... | [
[
0.029314279604999997,
0.029314279605,
0.029314279605000004
],
[
2.7387952203949997,
5.506904720395,
2.7974237796050008
],
[
2.7974237796050003,
2.738795220395,
5.506904720395
],
[
5.506904720395,
2.7974237796050003,
2.7387952203950006
],
[
3.3920... | [
[
5.536219,
0,
3.38995643886438e-16
],
[
-3.38995643886438e-16,
5.536219,
3.38995643886438e-16
],
[
0,
0,
5.536219
]
] | [
28,
28,
28,
28,
15,
15,
15,
15,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.520935 | 0 | 0 | 198 | 198 | [
"Ni",
"P",
"S"
] |
mp-1186480 | mp-1186480 | Pm2CdPb | # generated using pymatgen
data_Pm2CdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47644303
_cell_length_b 5.47644303
_cell_length_c 5.47644303
_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_Pm2CdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74486001
_cell_length_b 7.74486001
_cell_length_c 7.74486001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.580912928786075,
1.1178742524101195,
2.738221515
],
[
4.742738786358225,
3.3536227572303585,
8.214664545
],
[
3.16182585757215,
2.2357485048202395,
5.47644303
],
[
0,
0,
0
]
] | [
[
4.742738786358226,
0,
2.7382215149999998
],
[
1.5809129287860744,
4.471497009640478,
2.7382215149999998
],
[
0,
0,
5.47644303
]
] | [
61,
61,
48,
82
] | [
1,
1,
1
] | -0.433095 | 0 | 0 | 225 | 225 | [
"Cd",
"Pb",
"Pm"
] |
mp-1183302 | mp-1183302 | Ba(GaAs)2 | # generated using pymatgen
data_Ba(GaAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.93938100
_cell_length_b 7.59016200
_cell_length_c 7.74096163
_cell_angle_alpha 64.93519359
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba(GaAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59016200
_cell_length_b 9.93938100
_cell_length_c 7.74096163
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.06480641
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.7329010797881009,
5.0424404966292835,
4.060386229215
],
[
1.938153417898856,
5.475543009453768,
9.030076729214999
],
[
3.5778559186698704,
1.9695485074260837,
5.878994770784999
],
[
2.3726035805591152,
1.5364459946016,
0.9093042707850006
],
[
-... | [
[
7.590162,
0,
4.647633799154936e-16
],
[
-3.279405001542029,
7.011989004055367,
4.739971941250989e-16
],
[
0,
0,
9.939381
]
] | [
56,
56,
56,
56,
31,
31,
31,
31,
31,
31,
31,
31,
33,
33,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.650493 | 1.2658 | 0 | 14 | 14 | [
"As",
"Ba",
"Ga"
] |
mp-1217283 | mp-1217283 | TePb2S | # generated using pymatgen
data_TePb2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69993041
_cell_length_b 7.69993041
_cell_length_c 7.69993071
_cell_angle_alpha 33.54483842
_cell_angle_beta 33.54483842
_cell_angle_gamma 33.54483681
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TePb2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44395215
_cell_length_b 4.44395215
_cell_length_c 21.77967482
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.094548904151795,
1.8949308454573752,
5.1323610910295105
],
[
1.5985696947111179,
0.9788757964229892,
2.3959864600617404
],
[
4.590528113592473,
2.8109858944917616,
7.86873572199728
],
[
0,
0,
0
]
] | [
[
4.25489990207859,
0,
1.282395736029512
],
[
1.934197906225001,
3.7898616909147504,
1.282395736029512
],
[
0,
0,
7.69993071
]
] | [
52,
82,
82,
16
] | [
1,
1,
1
] | -0.678096 | 0 | 0.022539 | 166 | 166 | [
"Pb",
"S",
"Te"
] |
mp-561480 | mp-561480 | NaNiF3 | # generated using pymatgen
data_NaNiF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40053500
_cell_length_b 5.60652500
_cell_length_c 7.76219500
_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_NaNiF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40053500
_cell_length_b 5.60652500
_cell_length_c 7.76219500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.08869838683999968,
5.2726676493,
5.821646250000001
],
[
2.78896588684,
3.1371198507000004,
1.9405487500000005
],
[
2.611574513695,
2.4694051493000004,
5.821646250000001
],
[
5.31183661316,
0.3338573507,
1.9405487500000005
],
[
2.7002675,
0,... | [
[
5.400535,
0,
3.306873950716625e-16
],
[
-3.4330064477948075e-16,
5.606525,
3.4330064477948075e-16
],
[
0,
0,
7.762195
]
] | [
11,
11,
11,
11,
28,
28,
28,
28,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.598551 | 4.6108 | 0 | 62 | 62 | [
"Na",
"Ni",
"F"
] |
mp-1187938 | mp-1187938 | YbAgAu2 | # generated using pymatgen
data_YbAgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88233049
_cell_length_b 4.88233049
_cell_length_c 4.88233049
_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_YbAgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90465799
_cell_length_b 6.90465799
_cell_length_c 6.90465799
_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
],
[
2.818814822674218,
1.9932030760220945,
4.882330489999999
],
[
4.2282222340113265,
2.9898046140331425,
7.323495735
],
[
1.4094074113371085,
0.996601538011047,
2.4411652449999997
]
] | [
[
4.2282222340113265,
0,
2.4411652449999997
],
[
1.409407411337108,
3.98640615204419,
2.4411652449999997
],
[
0,
0,
4.88233049
]
] | [
70,
47,
79,
79
] | [
1,
1,
1
] | -0.594087 | 0 | 0.014336 | 225 | 225 | [
"Ag",
"Au",
"Yb"
] |
mvc-14222 | mvc-14222 | ZnFeF5 | # generated using pymatgen
data_ZnFeF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34943995
_cell_length_b 5.34943995
_cell_length_c 7.63555501
_cell_angle_alpha 68.77319665
_cell_angle_beta 68.77319665
_cell_angle_gamma 71.91164322
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZnFeF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.66042200
_cell_length_b 6.28196800
_cell_length_c 7.63555501
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.56938017
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6667712327718434,
2.3097521860277213,
0.20301789908827783
],
[
0.31113970174170613,
2.569318760376422,
4.763620967347207
],
[
0,
0,
0
],
[
2.514056392746257,
0,
2.8731421008672196
],
[
1.3813651566746623,
4.322798309662713,
3.8271524418... | [
[
5.028112785492515,
0,
-1.826085867373906
],
[
-2.050201850978965,
4.879070946404142,
-0.7796453352989542
],
[
0,
0,
7.572370069108346
]
] | [
30,
30,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.578676 | 2.3955 | 0.044684 | 15 | 15 | [
"F",
"Fe",
"Zn"
] |
mp-1206107 | mp-1206107 | Ho2CdPd2 | # generated using pymatgen
data_Ho2CdPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70739100
_cell_length_b 7.70739100
_cell_length_c 3.73817500
_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_Ho2CdPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70739100
_cell_length_b 7.70739100
_cell_length_c 3.73817500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8690874999999998,
5.205517929663,
1.3518224296630004
],
[
1.8690874999999998,
2.501873070337,
6.355568570337001
],
[
1.8690875,
1.351822429663,
2.501873070337
],
[
1.8690874999999996,
6.355568570337,
5.205517929663001
],
[
0,
0,
0
],
... | [
[
3.738175,
0,
2.2889720242013286e-16
],
[
-4.719415858963559e-16,
7.707391,
4.719415858963559e-16
],
[
0,
0,
7.707391
]
] | [
67,
67,
67,
67,
48,
48,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.811665 | 0 | 0 | 127 | 127 | [
"Cd",
"Ho",
"Pd"
] |
mp-1326 | mp-1326 | Nb3Sn | # generated using pymatgen
data_Nb3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33461100
_cell_length_b 5.33461100
_cell_length_c 5.33461100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_Nb3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33461100
_cell_length_b 5.33461100
_cell_length_c 5.33461100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
1.33365275,
0,
2.6673055
],
[
4.00095825,
0,
2.6673055000000003
],
[
-1.6332535714615652e-16,
2.6673055,
1.3336527500000002
],
[
-1.6332535714615652e-16,
2.6673055,
4.00095825
],
[
2.6673054999999994,
4.00095825,
4.083133928653913e-16
]... | [
[
5.334611,
0,
3.2665071429231304e-16
],
[
-3.2665071429231304e-16,
5.334611,
3.2665071429231304e-16
],
[
0,
0,
5.334611
]
] | [
41,
41,
41,
41,
41,
41,
50,
50
] | [
1,
1,
1
] | -0.163862 | 0 | 0 | 223 | 223 | [
"Nb",
"Sn"
] |
mp-1220439 | mp-1220439 | Nd2(CoNi)5 | # generated using pymatgen
data_Nd2(CoNi)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96866300
_cell_length_b 4.96184000
_cell_length_c 8.58517000
_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_Nd2(CoNi)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96866300
_cell_length_b 4.96184000
_cell_length_c 8.58517000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.5191253684703256e-16,
2.48092,
1.5191253684703256e-16
],
[
0,
0,
4.292585
],
[
-1.5191253684703256e-16,
2.48092,
2.87325894009
],
[
0,
0,
7.153541391479999
],
[
0,
0,
1.4316286085199998
],
[
-1.5191253684703256e-16,
2.48092... | [
[
3.968663,
0,
2.430105219922266e-16
],
[
-3.0382507369406513e-16,
4.96184,
3.0382507369406513e-16
],
[
0,
0,
8.58517
]
] | [
60,
60,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.11559 | 0 | 0.075704 | 47 | 47 | [
"Co",
"Nd",
"Ni"
] |
mp-11254 | mp-11254 | NdAu | # generated using pymatgen
data_NdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72398700
_cell_length_b 3.72398700
_cell_length_c 3.72398700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd... | # generated using pymatgen
data_NdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72398700
_cell_length_b 3.72398700
_cell_length_c 3.72398700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd... | [
[
1.8619934999999999,
1.8619935,
1.8619935000000003
],
[
0,
0,
0
]
] | [
[
3.723987,
0,
2.2802843798081774e-16
],
[
-2.2802843798081774e-16,
3.723987,
2.2802843798081774e-16
],
[
0,
0,
3.723987
]
] | [
60,
79
] | [
1,
1,
1
] | -0.755227 | 0 | 0.053069 | 221 | 221 | [
"Au",
"Nd"
] |
mp-1518927 | mp-1518927 | BaSrCeBiO6 | # generated using pymatgen
data_BaSrCeBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14417351
_cell_length_b 6.27917272
_cell_length_c 8.77637172
_cell_angle_alpha 89.71002306
_cell_angle_beta 90.21506363
_cell_angle_gamma 90.15398162
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_BaSrCeBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14417351
_cell_length_b 6.27917272
_cell_length_c 8.77637172
_cell_angle_alpha 89.71002306
_cell_angle_beta 89.78493637
_cell_angle_gamma 89.84601838
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.045451495420944454,
0.22551675288707443,
6.556830017553074
],
[
6.115434734569928,
6.053553192066542,
2.1647000945629653
],
[
2.988338570963604,
3.4041842706562213,
6.525999501530287
],
[
3.172547659027268,
2.874885674297395,
2.1955306105857537
],
... | [
[
6.1441302265724165,
0,
-0.023062521650661083
],
[
0.01675600341845582,
6.2790699449536165,
-0.03177908623329825
],
[
0,
0,
8.77637172
]
] | [
56,
56,
38,
38,
58,
58,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.9037 | 0.1074 | 0.025237 | 2 | 2 | [
"Ba",
"Bi",
"Ce",
"O",
"Sr"
] |
mp-1215377 | mp-1215377 | Zr4O | # generated using pymatgen
data_Zr4O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.94826006
_cell_length_b 10.94826006
_cell_length_c 10.94825963
_cell_angle_alpha 29.96447455
_cell_angle_beta 29.96447455
_cell_angle_gamma 29.96447916
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zr4O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66067952
_cell_length_b 5.66067952
_cell_length_c 31.34724365
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.172948573451136,
4.248079015738233,
6.203732920509272
],
[
1.1458543203584979,
1.8236019873793081,
10.187030318582293
],
[
2.497954122320054,
2.6099462202356998,
5.222662028173651
],
[
3.988327054345164,
0.1684251868049749,
10.679767443965147
],
[
... | [
[
5.468250123892388,
0,
1.463395955495127
],
[
2.5383093470051707,
4.843422867802821,
1.463395955495127
],
[
0,
0,
10.94825963
]
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
8,
8,
8
] | [
1,
1,
1
] | -1.240729 | 0 | 0 | 148 | 148 | [
"O",
"Zr"
] |
mp-555064 | mp-555064 | Cd(CO2)2 | # generated using pymatgen
data_Cd(CO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41188400
_cell_length_b 5.90610300
_cell_length_c 6.57855035
_cell_angle_alpha 57.14920132
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cd(CO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90610300
_cell_length_b 5.41188400
_cell_length_c 6.57855035
_cell_angle_alpha 90.00000000
_cell_angle_beta 122.85079868
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
2.705942,
2.719771068248033,
1.8499125690670437
],
[
4.7751812592839995,
2.9259949897268727,
-0.7445561359974544
],
[
0.636702740716,
2.513547146769195,
4.444381274131542
],
[
3.3426447407160005,
0.2062239214788386,
3.4061028... | [
[
5.411884,
0,
3.313823208978387e-16
],
[
-3.3307589331435317e-16,
5.439542136496067,
-2.3007463988655523
],
[
0,
0,
6.00057153699964
]
] | [
48,
48,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.567302 | 3.3319 | 0.071459 | 14 | 14 | [
"Cd",
"C",
"O"
] |
mp-752906 | mp-752906 | Ba4Pb3O10 | # generated using pymatgen
data_Ba4Pb3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38305700
_cell_length_b 4.38255108
_cell_length_c 15.68890080
_cell_angle_alpha 97.94689718
_cell_angle_beta 97.95616456
_cell_angle_gamma 90.01111257
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ba4Pb3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38305700
_cell_length_b 4.38255108
_cell_length_c 15.68890080
_cell_angle_alpha 97.94689718
_cell_angle_beta 97.95616456
_cell_angle_gamma 90.01111257
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.2557172502699554,
1.282689679014698,
8.9662104574794
],
[
1.9036623138749909,
1.8344759584480559,
12.977541795351387
],
[
2.979221447503636,
3.0470655738677315,
5.511697814814267
],
[
2.4223333176484965,
2.3727126837368093,
1.505533807932622
],
[
... | [
[
4.3404638278306775,
0,
-0.6059106601658512
],
[
-0.08554872199774814,
4.340023749072735,
-0.6066827333114093
],
[
0,
0,
15.6889008
]
] | [
56,
56,
56,
56,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.201132 | 0 | 0.014856 | 1 | 1 | [
"Ba",
"O",
"Pb"
] |
mp-1228894 | mp-1228894 | AlGaN2 | # generated using pymatgen
data_AlGaN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16962322
_cell_length_b 3.16962322
_cell_length_c 5.13887400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998365
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AlGaN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16962322
_cell_length_b 3.16962322
_cell_length_c 5.13887400
_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,
0.004162487939999314
],
[
6.968638997958236e-16,
1.8299826685486862,
2.5835483480040007
],
[
6.968638997958236e-16,
1.8299826685486862,
4.563407472858001
],
[
0,
0,
1.911799877598
]
] | [
[
3.169624003309471,
0,
8.97881404083426e-16
],
[
-1.5848120016547345,
2.744974002823029,
1.9408344654380632e-16
],
[
0,
0,
5.138874
]
] | [
13,
31,
7,
7
] | [
1,
1,
1
] | -1.11114 | 2.72 | 0.009467 | 156 | 156 | [
"Al",
"Ga",
"N"
] |
mp-30993 | mp-30993 | LaIO | # generated using pymatgen
data_LaIO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16595600
_cell_length_b 4.16595600
_cell_length_c 9.74882300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La... | # generated using pymatgen
data_LaIO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16595600
_cell_length_b 4.16595600
_cell_length_c 9.74882300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La... | [
[
-1.2754561701971779e-16,
2.082978,
8.559183878133
],
[
2.082978,
0,
1.1896391218670002
],
[
2.082978,
0,
6.647283706665
],
[
-1.2754561701971779e-16,
2.082978,
3.101539293335
],
[
0,
0,
0
],
[
2.082978,
2.082978,
2.5509123... | [
[
4.165956,
0,
2.5509123403943558e-16
],
[
-2.5509123403943558e-16,
4.165956,
2.5509123403943558e-16
],
[
0,
0,
9.748823
]
] | [
57,
57,
53,
53,
8,
8
] | [
1,
1,
1
] | -3.169535 | 3.2806 | 0 | 129 | 129 | [
"I",
"La",
"O"
] |
mp-1187809 | mp-1187809 | YAlAu2 | # generated using pymatgen
data_YAlAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83387954
_cell_length_b 4.83387954
_cell_length_c 4.83387954
_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_YAlAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83613800
_cell_length_b 6.83613800
_cell_length_c 6.83613800
_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
],
[
2.790841653649224,
1.9734230585132442,
4.833879539999999
],
[
1.3954208268246115,
0.9867115292566212,
2.416939769999999
],
[
4.186262480473836,
2.960134587769866,
7.250819309999999
]
] | [
[
4.186262480473837,
0,
2.4169397699999995
],
[
1.3954208268246109,
3.9468461170264884,
2.41693977
],
[
0,
0,
4.833879539999999
]
] | [
39,
13,
79,
79
] | [
1,
1,
1
] | -0.707744 | 0 | 0.030218 | 225 | 225 | [
"Al",
"Au",
"Y"
] |
mvc-12009 | mvc-12009 | MgCr2F12 | # generated using pymatgen
data_MgCr2F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35133409
_cell_length_b 10.65935217
_cell_length_c 5.34727020
_cell_angle_alpha 58.16880913
_cell_angle_beta 58.24835009
_cell_angle_gamma 58.11500821
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_MgCr2F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20705484
_cell_length_b 5.34727020
_cell_length_c 9.05526575
_cell_angle_alpha 71.94923221
_cell_angle_beta 73.34985639
_cell_angle_gamma 60.91488823
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6010373533943767,
2.210718476598808,
7.490251463471182
],
[
2.618443710772335,
4.391472874965795,
1.5939452709143374
],
[
2.583630996016419,
0.029964078231819898,
4.409712715920779
],
[
4.02867471483339,
3.3887440312240145,
1.811706134643377
],
[
... | [
[
5.207054098423938,
0,
0.002769640090490683
],
[
2.598547657576785,
4.421436953197616,
1.513850696736248
],
[
0,
0,
8.976844940107247
]
] | [
12,
24,
24,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.620642 | 1.3304 | 0.007406 | 2 | 2 | [
"Cr",
"F",
"Mg"
] |
mp-1219730 | mp-1219730 | PrUP2 | # generated using pymatgen
data_PrUP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07608700
_cell_length_b 4.07608700
_cell_length_c 5.75069400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_PrUP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07608700
_cell_length_b 4.07608700
_cell_length_c 5.75069400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
0,
0,
2.875347
],
[
2.0380435,
2.0380435,
2.4958834487980687e-16
],
[
0,
0,
0
],
[
2.0380435,
2.0380435,
2.8753470000000005
]
] | [
[
4.076087,
0,
2.4958834487980687e-16
],
[
-2.4958834487980687e-16,
4.076087,
2.4958834487980687e-16
],
[
0,
0,
5.750694
]
] | [
59,
92,
15,
15
] | [
1,
1,
1
] | -1.185577 | 0 | 0.053549 | 123 | 123 | [
"P",
"Pr",
"U"
] |
mp-1039318 | mp-1039318 | CaMg5 | # generated using pymatgen
data_CaMg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49975482
_cell_length_b 6.49975482
_cell_length_c 6.49975503
_cell_angle_alpha 51.61544212
_cell_angle_beta 51.61544212
_cell_angle_gamma 51.61544226
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CaMg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65936804
_cell_length_b 5.65936804
_cell_length_c 16.85633360
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.5233108009804224,
2.3531274266747397,
5.713697276723492
],
[
0.6417718320241256,
1.5475295458977893,
7.309918099328964
],
[
5.877706870762774,
3.925567179511309,
7.344824487303497
],
[
3.4195767905415466,
5.925858094524141e-17,
1.653656692394526
],
... | [
[
5.094903260160594,
0,
2.4638197617234914
],
[
1.9517183418002506,
4.7062548533494795,
2.4638197617234914
],
[
0,
0,
6.49975503
]
] | [
20,
12,
12,
12,
12,
12
] | [
1,
1,
1
] | 0.010861 | 0 | 0.076227 | 155 | 155 | [
"Ca",
"Mg"
] |
mp-5304 | mp-5304 | LaAlO3 | # generated using pymatgen
data_LaAlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81126600
_cell_length_b 3.81126600
_cell_length_c 3.81126600
_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_LaAlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81126600
_cell_length_b 3.81126600
_cell_length_c 3.81126600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9056329999999997,
1.905633,
1.9056330000000001
],
[
0,
0,
0
],
[
-1.166863676899784e-16,
1.905633,
1.166863676899784e-16
],
[
0,
0,
1.905633
],
[
1.905633,
0,
1.166863676899784e-16
]
] | [
[
3.811266,
0,
2.333727353799568e-16
],
[
-2.333727353799568e-16,
3.811266,
2.333727353799568e-16
],
[
0,
0,
3.811266
]
] | [
57,
13,
8,
8,
8
] | [
1,
1,
1
] | -3.715405 | 3.5755 | 0.006789 | 221 | 221 | [
"La",
"Al",
"O"
] |
mp-1183636 | mp-1183636 | Ca3Eu | # generated using pymatgen
data_Ca3Eu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83313900
_cell_length_b 5.83313900
_cell_length_c 5.83313900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_Ca3Eu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83313900
_cell_length_b 5.83313900
_cell_length_c 5.83313900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
2.9165695,
0,
2.9165695
],
[
-1.7858837513328981e-16,
2.9165695,
2.9165695
],
[
2.9165695,
2.9165695,
3.5717675026657963e-16
],
[
0,
0,
0
]
] | [
[
5.833139,
0,
3.5717675026657963e-16
],
[
-3.5717675026657963e-16,
5.833139,
3.5717675026657963e-16
],
[
0,
0,
5.833139
]
] | [
20,
20,
20,
63
] | [
1,
1,
1
] | 0.057544 | 0 | 0.057544 | 221 | 221 | [
"Ca",
"Eu"
] |
mp-1521237 | mp-1521237 | BaSrCaWO6 | # generated using pymatgen
data_BaSrCaWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97597319
_cell_length_b 5.97597319
_cell_length_c 5.97597319
_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_BaSrCaWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45130233
_cell_length_b 8.45130233
_cell_length_c 8.45130233
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.17534459487473,
3.6595212580130667,
8.963959785
],
[
1.7251148649582435,
1.2198404193376893,
2.9879865950000006
],
[
0,
0,
0
],
[
3.4502297299164866,
2.4396808386753777,
5.97597319
],
[
2.6530187169599553,
3.5671074652716968,
4.59516321... | [
[
5.17534459487473,
0,
2.9879865950000006
],
[
1.7251148649582433,
4.879361677350755,
2.987986595
],
[
0,
0,
5.9759731899999995
]
] | [
56,
38,
20,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.999438 | 3.1999 | 0.041779 | 216 | 216 | [
"Ba",
"Ca",
"O",
"Sr",
"W"
] |
mp-1114712 | mp-1114712 | Rb3CrF6 | # generated using pymatgen
data_Rb3CrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51075074
_cell_length_b 6.51075074
_cell_length_c 6.51075074
_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_Rb3CrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.20759200
_cell_length_b 9.20759200
_cell_length_c 9.20759200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.63847553854833,
3.9870042888619963,
9.766126109999998
],
[
1.8794918461827752,
1.3290014296206671,
3.2553753699999994
],
[
3.758983692365553,
2.658002859241331,
6.51075074
],
[
0,
0,
0
],
[
2.675046913818715,
4.190920952217272,
4.633317... | [
[
5.638475538548332,
0,
3.2553753700000008
],
[
1.8794918461827763,
5.3160057184826615,
3.2553753700000003
],
[
0,
0,
6.510750739999999
]
] | [
37,
37,
37,
24,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.07487 | 4.4365 | 0 | 225 | 225 | [
"Cr",
"F",
"Rb"
] |
mp-562466 | mp-562466 | SrCoO3 | # generated using pymatgen
data_SrCoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92884800
_cell_length_b 5.50023710
_cell_length_c 9.63170449
_cell_angle_alpha 89.64130917
_cell_angle_beta 84.25562479
_cell_angle_gamma 89.90167422
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrCoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92884800
_cell_length_b 5.50023710
_cell_length_c 9.63170449
_cell_angle_alpha 89.64130917
_cell_angle_beta 84.25562479
_cell_angle_gamma 89.90167422
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2955983574999688,
4.11156420547211,
6.576712026395364
],
[
2.6145215092896463,
1.3885618151717487,
3.5827558597559244
],
[
4.803022446082775,
1.3738379778144851,
6.7876454316544335
],
[
0.10709742070684171,
4.1262880428293744,
3.3718224544968556
],
... | [
[
4.904097045655373,
0,
0.493330288851441
],
[
0.006022821134242855,
5.500126020643859,
0.0344331072998472
],
[
0,
0,
9.63170449
]
] | [
38,
38,
38,
38,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.932052 | 0 | 0.073374 | 2 | 2 | [
"Co",
"O",
"Sr"
] |
mp-1103791 | mp-1103791 | Ho2MgSe4 | # generated using pymatgen
data_Ho2MgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25172259
_cell_length_b 8.25172259
_cell_length_c 8.25172259
_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_Ho2MgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.66969800
_cell_length_b 11.66969800
_cell_length_c 11.66969800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.5731006939609617,
2.5265637305621547,
10.314653237499998
],
[
3.5731006939609617,
2.5265637305621547,
6.188791942499998
],
[
4.7641342586146145,
5.895315371311694,
8.251722589999998
],
[
7.146201387921922,
2.5265637305621538,
8.251722589999996
],
[... | [
[
7.146201387921924,
0,
4.125861294999999
],
[
2.382067129307307,
6.737503281499081,
4.125861294999999
],
[
0,
0,
8.25172259
]
] | [
67,
67,
67,
67,
12,
12,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.961136 | 1.3296 | 0.008717 | 227 | 227 | [
"Ho",
"Mg",
"Se"
] |
mp-1219448 | mp-1219448 | Sm4GdS5 | # generated using pymatgen
data_Sm4GdS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.84397840
_cell_length_b 10.84397840
_cell_length_c 10.84397840
_cell_angle_alpha 157.87609833
_cell_angle_beta 149.27644270
_cell_angle_gamma 38.18545171
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Sm4GdS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16127400
_cell_length_b 5.74542000
_cell_length_c 20.49491200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5123436413835947,
2.209624796256287,
7.7356684387865755
],
[
3.030226781151937,
4.427343132006391,
4.655693124308865
],
[
0.7561699274934426,
1.1048096320517613,
3.867824535645255
],
[
2.274053067261786,
3.3225279678018653,
0.7878492211675455
],
[
... | [
[
4.0839587699484765,
0,
-0.7984247415385862
],
[
-0.2975620613030957,
5.532152764058153,
-1.522035998507293
],
[
0,
0,
10.843978400000001
]
] | [
62,
62,
62,
62,
64,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.244096 | 0 | 0.04186 | 71 | 71 | [
"Gd",
"S",
"Sm"
] |
mp-637771 | mp-637771 | ZrInNi4 | # generated using pymatgen
data_ZrInNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85746438
_cell_length_b 4.85746438
_cell_length_c 4.85746438
_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_ZrInNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86949200
_cell_length_b 6.86949200
_cell_length_c 6.86949200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
4.206687551058027,
2.974577293686163,
7.286196569999999
],
[
2.1035555121357508,
1.487435392656236,
6.071468593903689
],
[
4.206272491219657,
1.487435392656236,
4.857464379999999
],
[
2.10355551213575,
1.487435392656236,
3.64... | [
[
4.206687551058028,
0,
2.4287321899999994
],
[
1.4022291836860086,
3.9661030582482173,
2.4287321899999994
],
[
0,
0,
4.85746438
]
] | [
40,
49,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.367445 | 0 | 0 | 216 | 216 | [
"Zr",
"In",
"Ni"
] |
mp-6919 | mp-6919 | ScSnAu | # generated using pymatgen
data_ScSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59628649
_cell_length_b 4.59628649
_cell_length_c 7.19482500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000699
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59628649
_cell_length_b 4.59628649
_cell_length_c 7.19482500
_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,
0.22908322799999983
],
[
0,
0,
3.826495728
],
[
-5.732716157692181e-16,
2.653667335730823,
5.761471963500001
],
[
2.2981430021923996,
1.3268336678654116,
2.1640594635000014
],
[
-5.732716157692181e-16,
2.653667335730823,
1.384867110... | [
[
4.596286004384799,
0,
1.3020218571278545e-15
],
[
-2.298143002192399,
3.9805010035962334,
2.814413768971361e-16
],
[
0,
0,
7.194825
]
] | [
21,
21,
50,
50,
79,
79
] | [
1,
1,
1
] | -0.691754 | 0 | 0.069078 | 186 | 186 | [
"Sc",
"Sn",
"Au"
] |
mp-570031 | mp-570031 | Sr(CrAs)2 | # generated using pymatgen
data_Sr(CrAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78295125
_cell_length_b 6.78295125
_cell_length_c 6.78295125
_cell_angle_alpha 144.77923128
_cell_angle_beta 144.77923128
_cell_angle_gamma 50.66364217
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr(CrAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10426400
_cell_length_b 4.10426400
_cell_length_c 12.26147400
_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
],
[
2.835405150274975,
0.9730036787351821,
2.149760745954359
],
[
0.6823731346124913,
2.919011036205547,
2.1497607456695143
],
[
1.2609370728830578,
1.3950809985263593,
3.9724791068168526
],
[
2.256841212004409,
2.4969337164143695,
... | [
[
3.911921158106216,
0,
-1.2417148789032186
],
[
-0.3941428732187504,
3.892014714940729,
-1.241714879472908
],
[
0,
0,
6.78295125
]
] | [
38,
24,
24,
33,
33
] | [
1,
1,
1
] | -0.447039 | 0 | 0.059686 | 139 | 139 | [
"As",
"Cr",
"Sr"
] |
mp-1407 | mp-1407 | Rh3Se8 | # generated using pymatgen
data_Rh3Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06034644
_cell_length_b 6.06034644
_cell_length_c 6.06034630
_cell_angle_alpha 90.88936845
_cell_angle_beta 90.88936845
_cell_angle_gamma 90.88937255
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Rh3Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.63688379
_cell_length_b 8.63688379
_cell_length_c 10.33261362
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9342687468284843,
6.058863137303064,
2.8890720639179253
],
[
-0.04776971387197029,
3.029431568651532,
2.9831394546393084
],
[
2.982038460700455,
3.029431568651532,
5.966278909278617
],
[
0.6583318287045711,
3.735446654588908,
5.309688845441054
],
[... | [
[
6.05961634914485,
0,
-0.09406739072138315
],
[
-0.09553942774394059,
6.058863137303064,
-0.09406739072138315
],
[
0,
0,
6.0603463
]
] | [
45,
45,
45,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.726292 | 0 | 0 | 148 | 148 | [
"Rh",
"Se"
] |
mp-1219582 | mp-1219582 | RbAlNiF6 | # generated using pymatgen
data_RbAlNiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15251844
_cell_length_b 7.15251844
_cell_length_c 7.15251844
_cell_angle_alpha 120.30071011
_cell_angle_beta 119.52020841
_cell_angle_gamma 90.15648464
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_RbAlNiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11998400
_cell_length_b 7.20432600
_cell_length_c 10.10136599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
7.209734281816001,
5.154557154489287,
8.893904638612133
],
[
1.0477714473733069,
0.7108457775416221,
5.326676606374604
],
[
1.0410489287089848,
2.9327014660154545,
1.7621320177273014
],
[
4.128752864594653,
2.9327014660154545,
3.5340314027779938
],
[... | [
[
6.175407871771337,
0,
3.5437987701013856
],
[
2.0820978574179696,
5.865402932030909,
3.5242640354546024
],
[
0,
0,
7.152518439430749
]
] | [
37,
37,
13,
13,
28,
28,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.223603 | 5.4953 | 0 | 74 | 74 | [
"Al",
"F",
"Ni",
"Rb"
] |
mp-20333 | mp-20333 | PrMnSi | # generated using pymatgen
data_PrMnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98453700
_cell_length_b 3.98453700
_cell_length_c 7.64727300
_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_PrMnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98453700
_cell_length_b 3.98453700
_cell_length_c 7.64727300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.2199126207835494e-16,
1.9922685,
2.483666030394
],
[
1.9922685,
0,
5.1636069696060005
],
[
0,
0,
0
],
[
1.9922684999999998,
1.9922685,
2.4398252415670987e-16
],
[
-1.2199126207835494e-16,
1.9922685,
6.274335136491
],
[
1.992268... | [
[
3.984537,
0,
2.4398252415670987e-16
],
[
-2.4398252415670987e-16,
3.984537,
2.4398252415670987e-16
],
[
0,
0,
7.647273
]
] | [
59,
59,
25,
25,
14,
14
] | [
1,
1,
1
] | -0.463499 | 0 | 0.007102 | 129 | 129 | [
"Mn",
"Pr",
"Si"
] |
mp-1218974 | mp-1218974 | SmNiSb | # generated using pymatgen
data_SmNiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10855900
_cell_length_b 4.34078918
_cell_length_c 4.34253333
_cell_angle_alpha 119.99243255
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmNiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34147365
_cell_length_b 4.34147365
_cell_length_c 4.10855900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.108559,
0.00002631891637049292,
0.00031916082917813525
],
[
2.0542795,
1.2532817319282339,
2.171660374799996
],
[
2.0542795,
2.506696311720053,
0.0005157136748355205
]
] | [
[
4.108559,
0,
2.515766814229025e-16
],
[
-2.3022411921536455e-16,
3.7598451957847034,
-2.169335107570925
],
[
0,
0,
4.342158115985456
]
] | [
62,
28,
51
] | [
1,
1,
1
] | -0.874648 | 0 | 0.015086 | 187 | 187 | [
"Ni",
"Sb",
"Sm"
] |
mp-568018 | mp-568018 | RbSb2 | # generated using pymatgen
data_RbSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40835498
_cell_length_b 7.40835498
_cell_length_c 8.72431741
_cell_angle_alpha 76.46227721
_cell_angle_beta 76.46227721
_cell_angle_gamma 33.24576387
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | # generated using pymatgen
data_RbSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.19749600
_cell_length_b 4.23863200
_cell_length_c 8.72431741
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.14017344
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1193160005659597,
4.616060355362242,
1.4738086549810625
],
[
9.56837331961735e-16,
2.26760242616521,
5.51632021000728
],
[
2.1193160005659593,
0.8988549186862914,
2.509874213594099
],
[
2.11931600056596,
5.572559066181044,
6.382525077240482
],
[
... | [
[
4.238632001131918,
0,
2.5954135564748715e-16
],
[
-2.1193160005659575,
6.883662781527452,
-1.734188545011659
],
[
0,
0,
8.72431741
]
] | [
37,
37,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.4091 | 0.3129 | 0 | 12 | 12 | [
"Rb",
"Sb"
] |
mp-1212836 | mp-1212836 | DySbIr | # generated using pymatgen
data_DySbIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50191200
_cell_length_b 7.17284400
_cell_length_c 7.96346200
_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_DySbIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50191200
_cell_length_b 7.17284400
_cell_length_c 7.96346200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1254779999999998,
3.688269211956,
1.5044572410400003
],
[
3.3764339999999997,
3.484574788044,
6.459004758960001
],
[
3.3764339999999993,
7.070996788044001,
5.486188241040001
],
[
1.125478,
0.10184721195600001,
2.47727375896
],
[
1.1254779999999... | [
[
4.501912,
0,
2.7566260604215295e-16
],
[
-4.392100222691649e-16,
7.172844,
4.392100222691649e-16
],
[
0,
0,
7.963462
]
] | [
66,
66,
66,
66,
51,
51,
51,
51,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.898939 | 0 | 0.022332 | 62 | 62 | [
"Dy",
"Ir",
"Sb"
] |
mp-1077593 | mp-1077593 | SmSn2 | # generated using pymatgen
data_SmSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85261133
_cell_length_b 7.85261133
_cell_length_c 4.66665000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 145.46923577
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66127800
_cell_length_b 14.99755001
_cell_length_c 4.66665000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.6599411690936033,
4.66665,
2.1233448598733555
],
[
3.791301034424554,
1.4810422036999974e-31,
4.345808681793685
],
[
2.225621101759078,
4.949660721737324e-32,
-0.6917288941664801
],
[
3.7522727815567375e-16,
2.333325,
1.428749496310249e-16
],
[
... | [
[
4.451242203518157,
0,
-1.3834577883329604
],
[
7.504545563113475e-16,
4.66665,
2.857498992620498e-16
],
[
0,
0,
7.85261133
]
] | [
62,
62,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.610048 | 0 | 0 | 65 | 65 | [
"Sm",
"Sn"
] |
mp-1101820 | mp-1101820 | MgTi3H8 | # generated using pymatgen
data_MgTi3H8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46047500
_cell_length_b 4.46047500
_cell_length_c 4.46047500
_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_MgTi3H8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46047500
_cell_length_b 4.46047500
_cell_length_c 4.46047500
_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
],
[
2.2302375,
2.2302375,
2.731253215713395e-16
],
[
2.2302375,
0,
2.2302375
],
[
-1.3656266078566975e-16,
2.2302375,
2.2302375
],
[
1.1335761955499999,
1.1335761955499999,
3.32689880445
],
[
1.1335761955499997,
3.326... | [
[
4.460475,
0,
2.731253215713395e-16
],
[
-2.731253215713395e-16,
4.460475,
2.731253215713395e-16
],
[
0,
0,
4.460475
]
] | [
12,
22,
22,
22,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.503312 | 0.1596 | 0.022487 | 221 | 221 | [
"H",
"Mg",
"Ti"
] |
mp-861660 | mp-861660 | LiNdHg2 | # generated using pymatgen
data_LiNdHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15772171
_cell_length_b 5.15772171
_cell_length_c 5.15772171
_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_LiNdHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29411999
_cell_length_b 7.29411999
_cell_length_c 7.29411999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.977812017673677,
2.105631070795852,
5.15772171
],
[
0,
0,
0
],
[
4.466718026510515,
3.1584466061937784,
7.736582565
],
[
1.4889060088368384,
1.0528155353979265,
2.5788608550000007
]
] | [
[
4.466718026510515,
0,
2.5788608550000003
],
[
1.4889060088368384,
4.211262141591704,
2.5788608550000003
],
[
0,
0,
5.15772171
]
] | [
3,
60,
80,
80
] | [
1,
1,
1
] | -0.457057 | 0 | 0 | 225 | 225 | [
"Li",
"Nd",
"Hg"
] |
mp-1217180 | mp-1217180 | Ti2Te3 | # generated using pymatgen
data_Ti2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44305878
_cell_length_b 7.44305878
_cell_length_c 7.44305868
_cell_angle_alpha 54.20659218
_cell_angle_beta 54.20659218
_cell_angle_gamma 54.20659760
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78205767
_cell_length_b 6.78205767
_cell_length_c 18.98955496
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.1326232585283895,
2.8055832278438624,
6.811408255085357
],
[
1.3206128232488148,
0.8965465651233288,
4.862720787851686
],
[
6.944633693807963,
4.7146198905643955,
8.76009572231903
],
[
0,
0,
0
],
[
5.524132880725457,
5.180481374381412,
... | [
[
6.0372965751959535,
0,
3.089878915085358
],
[
2.227949941860824,
5.611166455687724,
3.0898789150853574
],
[
0,
0,
7.44305868
]
] | [
22,
22,
22,
22,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.97603 | 0 | 0 | 148 | 148 | [
"Te",
"Ti"
] |
mp-772571 | mp-772571 | Li4CrO5 | # generated using pymatgen
data_Li4CrO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11588800
_cell_length_b 7.56572500
_cell_length_c 4.99458197
_cell_angle_alpha 102.92173903
_cell_angle_beta 102.24177382
_cell_angle_gamma 106.33161758
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li4CrO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99458197
_cell_length_b 5.11588800
_cell_length_c 7.67168460
_cell_angle_alpha 104.56604006
_cell_angle_beta 106.80479632
_cell_angle_gamma 102.24177382
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.5854237711256562,
0.8861761315723037,
4.417120816469093
],
[
-1.4429938680562164,
4.692611038535857,
2.3442936395322116
],
[
2.4340506344526154,
0,
-0.5584440640593206
],
[
0.4479412402786425,
1.8374528560822154,
6.0402253808634665
],
[
2.77023... | [
[
4.868101268905231,
0,
-1.1168881281186411
],
[
-1.4429938680562167,
4.692611038535857,
-1.438568860467788
],
[
0,
0,
7.565724999999999
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.020863 | 1.2763 | 0.059408 | 2 | 2 | [
"Cr",
"Li",
"O"
] |
mp-1072285 | mp-1072285 | ThB2Pt2C | # generated using pymatgen
data_ThB2Pt2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10105274
_cell_length_b 6.10105274
_cell_length_c 6.10105274
_cell_angle_alpha 143.24499768
_cell_angle_beta 143.24499768
_cell_angle_gamma 52.95779530
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_ThB2Pt2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84703600
_cell_length_b 3.84703600
_cell_length_c 10.92208800
_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
],
[
2.0681681254251973,
2.310547729313258,
0.12425071197067955
],
[
1.1797261372389856,
1.3179845072066547,
3.551042637321374
],
[
0.6105023323985314,
2.721399177389934,
1.837646674597746
],
[
2.637391930265652,
0.9071330591299782,
... | [
[
3.6508367291992116,
0,
-1.2128796952574117
],
[
-0.40294246653502863,
3.628532236519912,
-1.2128796954505348
],
[
0,
0,
6.10105274
]
] | [
90,
5,
5,
78,
78,
6
] | [
1,
1,
1
] | -0.6371 | 0 | 0.034059 | 139 | 139 | [
"B",
"C",
"Pt",
"Th"
] |
mp-1226284 | mp-1226284 | CrNi3Sb4 | # generated using pymatgen
data_CrNi3Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00182602
_cell_length_b 4.00182602
_cell_length_c 10.52909500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000032
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CrNi3Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00182602
_cell_length_b 4.00182602
_cell_length_c 10.52909500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
5.2645475
],
[
0,
0,
0
],
[
0,
0,
2.6051402721849994
],
[
0,
0,
7.923954727815
],
[
2.2197702932643393e-16,
2.310455333622118,
6.746865081385001
],
[
2.2197702932643393e-16,
2.310455333622118,
1.2764316577549997
],... | [
[
4.001826000643976,
0,
1.1336250434133747e-15
],
[
-2.0009130003219875,
3.4656830004331765,
2.450411713068796e-16
],
[
0,
0,
10.529095
]
] | [
24,
28,
28,
28,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.263492 | 0 | 0.041849 | 164 | 164 | [
"Cr",
"Ni",
"Sb"
] |
mp-1002568 | mp-1002568 | MgMn2O4 | # generated using pymatgen
data_MgMn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43161592
_cell_length_b 6.00431842
_cell_length_c 5.95691399
_cell_angle_alpha 60.27433946
_cell_angle_beta 90.07753899
_cell_angle_gamma 105.97242572
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgMn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21420749
_cell_length_b 2.97845700
_cell_length_c 5.43161592
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.42717220
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.8365983322726572,
5.1048049969636295,
5.956308885565383
],
[
-0.418568467563448,
2.552946167281686,
4.478263166521961
],
[
-0.41741757938292384,
2.5488571653220924,
1.4750884048875894
],
[
-0.0002955371387718823,
0.0033947394545937246,
0.0022431039704... | [
[
5.2219242506409,
0,
1.4946433096113345
],
[
-0.8370426335396969,
5.104871360291314,
2.9537217724037865
],
[
0,
0,
6.00431842
]
] | [
12,
12,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.269763 | 0.5314 | 0.07155 | 10 | 10 | [
"Mg",
"Mn",
"O"
] |
mp-1217635 | mp-1217635 | Tb3SOF5 | # generated using pymatgen
data_Tb3SOF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70226400
_cell_length_b 9.44405500
_cell_length_c 9.50322449
_cell_angle_alpha 60.43516626
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tb3SOF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.44405500
_cell_length_b 3.70226400
_cell_length_c 9.50322449
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.56483374
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.928442146052065e-16,
4.782508961916139,
5.514977330400443
],
[
3.702264,
1.0870634187793975,
6.310976320539788
],
[
-1.5053026283229795e-16,
2.4583457522136665,
2.548224626029771
],
[
1.8511319999999998,
3.3251641553940345,
-0.9053632677426433
],
... | [
[
3.702264,
0,
2.2669828785992383e-16
],
[
-5.029881272965662e-16,
8.214419498695724,
-4.659773293033957
],
[
0,
0,
9.50322449
]
] | [
65,
65,
65,
65,
65,
65,
16,
16,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.067851 | 3.59 | 0.005368 | 6 | 6 | [
"F",
"O",
"S",
"Tb"
] |
mp-567406 | mp-567406 | SmZn5 | # generated using pymatgen
data_SmZn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34913989
_cell_length_b 5.34913989
_cell_length_c 4.26177500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999862
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmZn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34913989
_cell_length_b 5.34913989
_cell_length_c 4.26177500
_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
],
[
2.130887500000001,
2.316245548777584,
1.337284916711969
],
[
2.1308875,
6.951428067544121e-17,
2.6745699450000004
],
[
4.261775000000001,
1.5441636991850558,
2.67456990780798
],
[
2.130887500000001,
2.316245548777584,
4.01185... | [
[
4.261775,
0,
2.6095845562181057e-16
],
[
1.7735810414157467e-15,
4.632491097555168,
-2.6745700565760635
],
[
0,
0,
5.349139890000001
]
] | [
62,
30,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.302269 | 0 | 0.006163 | 191 | 191 | [
"Sm",
"Zn"
] |
mp-634751 | mp-634751 | YbH2 | # generated using pymatgen
data_YbH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81897483
_cell_length_b 3.81897483
_cell_length_c 3.81897483
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb... | # generated using pymatgen
data_YbH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40084600
_cell_length_b 5.40084600
_cell_length_c 5.40084600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb... | [
[
0,
0,
0
],
[
1.1024430730644523,
0.7795449728360102,
1.9094874149999996
],
[
3.307329219193358,
2.3386349185080326,
5.728462244999999
]
] | [
[
3.3073292191933583,
0,
1.9094874149999996
],
[
1.1024430730644519,
3.1181798913440435,
1.9094874150000003
],
[
0,
0,
3.8189748299999997
]
] | [
70,
1,
1
] | [
1,
1,
1
] | -0.66217 | 0.1224 | 0.059303 | 225 | 225 | [
"Yb",
"H"
] |
mp-978544 | mp-978544 | SmLuTl2 | # generated using pymatgen
data_SmLuTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37461541
_cell_length_b 5.37461541
_cell_length_c 5.37461541
_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_SmLuTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60085401
_cell_length_b 7.60085401
_cell_length_c 7.60085401
_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
],
[
3.1030356537542128,
2.1941775530332333,
5.3746154100000005
],
[
1.5515178268771068,
1.0970887765166155,
2.6873077050000007
],
[
4.654553480631317,
3.2912663295498508,
8.061923115
]
] | [
[
4.654553480631316,
0,
2.6873077050000003
],
[
1.5515178268771055,
4.388355106066468,
2.6873077050000003
],
[
0,
0,
5.37461541
]
] | [
62,
71,
81,
81
] | [
1,
1,
1
] | -0.316556 | 0 | 0.004277 | 225 | 225 | [
"Lu",
"Sm",
"Tl"
] |
mp-569416 | mp-569416 | C | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.14118073
_cell_length_b 19.14118073
_cell_length_c 19.14118128
_cell_angle_alpha 7.39611964
_cell_angle_beta 7.39611964
_cell_angle_gamma 7.39612110
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46915555
_cell_length_b 2.46915555
_cell_length_c 57.26406440
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_... | [
[
0.1166648440968304,
0.06754408224993506,
17.336148418152895
],
[
3.3417655252694964,
1.9347429574539046,
5.719908212692152
],
[
2.809755529451681,
1.6267313435569088,
13.951141303658817
],
[
0.34910872247103353,
0.20211939978406815,
13.739787901420096
... | [
[
2.464014245073451,
0,
0.15925741705612173
],
[
1.2268600026670788,
2.1368623572379724,
0.15925741705612173
],
[
0,
0,
19.14118128
]
] | [
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | 0.028303 | 1.547 | 0.028303 | 166 | 166 | [
"C"
] |
mp-1188759 | mp-1188759 | Tm4Ga12Pd | # generated using pymatgen
data_Tm4Ga12Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45228890
_cell_length_b 7.45228890
_cell_length_c 7.45228890
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Tm4Ga12Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.60516201
_cell_length_b 8.60516201
_cell_length_c 8.60516201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7565213391911312,
3.0423842033835165,
1.2420481497246567
],
[
-1.7565213391911316,
3.0423842033835165,
-1.2420481497246572
],
[
3.5130426783822624,
6.084768406767033,
-1.2420481505506866
],
[
3.5130426783822633,
2.612582443745396e-16,
-1.24204815055068... | [
[
7.0260853567645265,
0,
-2.4840963011013715
],
[
-3.513042678382264,
6.084768406767033,
-2.4840962994493148
],
[
0,
0,
7.4522889
]
] | [
69,
69,
69,
69,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
46
] | [
1,
1,
1
] | -0.579966 | 0 | 0 | 229 | 229 | [
"Ga",
"Pd",
"Tm"
] |
mp-972828 | mp-972828 | Cu3Si | # generated using pymatgen
data_Cu3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47840766
_cell_length_b 4.47840766
_cell_length_c 4.47840766
_cell_angle_alpha 132.52395242
_cell_angle_beta 132.52395242
_cell_angle_gamma 69.40274924
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cu3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60561400
_cell_length_b 3.60561400
_cell_length_c 7.36367001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
2.315848698760984,
0.8095638329081454,
0.7877445915795636
],
[
0.3464193964893531,
2.4286914987244357,
0.7877445912814238
],
[
1.3311340476251687,
1.6191276658162903,
-1.4514592385695066
],
[
0,
0,
0
]
] | [
[
3.300563349896799,
0,
-1.4514592382713665
],
[
-0.6382952546464622,
3.2382553316325806,
-1.4514592388676464
],
[
0,
0,
4.47840766
]
] | [
29,
29,
29,
14
] | [
1,
1,
1
] | -0.024934 | 0 | 0.031551 | 139 | 139 | [
"Cu",
"Si"
] |
mp-30563 | mp-30563 | ZrCoSn | # generated using pymatgen
data_ZrCoSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15682366
_cell_length_b 7.15682366
_cell_length_c 3.60997900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999684
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrCoSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15682366
_cell_length_b 7.15682366
_cell_length_c 3.60997900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8049895000000014,
3.731209354962658,
5.002608797319347
],
[
1.8049895000000025,
6.197991297323532,
0.7300171419568635
],
[
1.804989500000001,
2.466781942360874,
1.4241970370555574
],
[
1.8049895,
0,
1.1052373068347907e-16
],
[
3.609979000000002... | [
[
3.609979,
0,
2.2104746136695815e-16
],
[
2.372943547715451e-15,
6.197991297323532,
-3.578412171834116
],
[
0,
0,
7.15682366
]
] | [
40,
40,
40,
27,
27,
27,
50,
50,
50
] | [
1,
1,
1
] | -0.474973 | 0 | 0 | 189 | 189 | [
"Zr",
"Co",
"Sn"
] |
mp-1105142 | mp-1105142 | TlSb(PSe3)2 | # generated using pymatgen
data_TlSb(PSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.08707800
_cell_length_b 7.04000000
_cell_length_c 10.19709341
_cell_angle_alpha 88.95087127
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_TlSb(PSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04000000
_cell_length_b 8.08707800
_cell_length_c 10.19709341
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.04912873
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.3169068805220299,
6.3096191263799986,
0.011084117656838156
],
[
5.721912954222535,
2.2660801263800003,
10.057108811325897
],
[
2.220979938916457,
4.012128789048,
4.88448297317954
],
[
4.817839895828109,
8.055667789048,
5.183709955803196
],
[
2.... | [
[
7.038819834744566,
0,
-0.12890048101726606
],
[
-4.951907093577489e-16,
8.087078,
4.951907093577489e-16
],
[
0,
0,
10.19709341
]
] | [
81,
81,
51,
51,
15,
15,
15,
15,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.486664 | 1.553 | 0 | 4 | 4 | [
"P",
"Sb",
"Se",
"Tl"
] |
mp-11291 | mp-11291 | CeCd | # generated using pymatgen
data_CeCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91151000
_cell_length_b 3.91151000
_cell_length_c 3.73045000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce... | # generated using pymatgen
data_CeCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91151000
_cell_length_b 3.91151000
_cell_length_c 3.73045000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce... | [
[
1.8652249999999997,
1.955755,
1.9557550000000001
],
[
0,
0,
0
]
] | [
[
3.73045,
0,
2.2842418259396217e-16
],
[
-2.3951091006664317e-16,
3.91151,
2.3951091006664317e-16
],
[
0,
0,
3.91151
]
] | [
58,
48
] | [
1,
1,
1
] | -0.118269 | 0 | 0.073192 | 123 | 123 | [
"Ce",
"Cd"
] |
mp-1223899 | mp-1223899 | HoAlNi4 | # generated using pymatgen
data_HoAlNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85462910
_cell_length_b 4.85462910
_cell_length_c 4.03993200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 117.98765784
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoAlNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00153400
_cell_length_b 8.32192000
_cell_length_c 4.03993200
_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
],
[
2.019966,
2.143436962398044,
1.2882210890111534
],
[
-8.759495128570761e-17,
1.4305341155783795,
2.4744012606500214
],
[
-1.7490037023178139e-16,
2.856339809217708,
0.10204091737228499
],
[
2.019966,
0,
2.42731455
],
[
... | [
[
4.039932,
0,
2.4737448962864826e-16
],
[
-2.62495321517489e-16,
4.286873924796088,
-2.278186921977694
],
[
0,
0,
4.8546291
]
] | [
67,
13,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.530341 | 0 | 0 | 65 | 65 | [
"Al",
"Ho",
"Ni"
] |
mp-866132 | mp-866132 | Na2TlSb | # generated using pymatgen
data_Na2TlSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38783265
_cell_length_b 5.38783265
_cell_length_c 5.38783265
_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_Na2TlSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61954601
_cell_length_b 7.61954601
_cell_length_c 7.61954601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.665999946239232,
3.299360203001828,
8.081748975
],
[
1.555333315413076,
1.099786734333944,
2.6939163249999996
],
[
0,
0,
0
],
[
3.110666630826154,
2.199573468667886,
5.38783265
]
] | [
[
4.665999946239232,
0,
2.6939163250000004
],
[
1.5553333154130775,
4.39914693733577,
2.6939163250000004
],
[
0,
0,
5.38783265
]
] | [
11,
11,
81,
51
] | [
1,
1,
1
] | -0.363483 | 0.4767 | 0 | 225 | 225 | [
"Na",
"Tl",
"Sb"
] |
mp-28753 | mp-28753 | NdI2 | # generated using pymatgen
data_NdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.30781598
_cell_length_b 8.30781598
_cell_length_c 8.30781598
_cell_angle_alpha 152.96797060
_cell_angle_beta 152.96797060
_cell_angle_gamma 38.60140333
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88335800
_cell_length_b 3.88335800
_cell_length_c 15.68178200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
0,
0,
0
],
[
2.2071109223020997,
2.338544354224174,
0.874155706961982
],
[
1.3505304853088067,
1.430954561328682,
5.61844561285133
]
] | [
[
3.7758069714554177,
0,
-0.9076073306195696
],
[
-0.2181655638445115,
3.769498915552856,
-0.9076073295671208
],
[
0,
0,
8.30781598
]
] | [
60,
53,
53
] | [
1,
1,
1
] | -1.547333 | 0 | 0 | 139 | 139 | [
"Nd",
"I"
] |
mp-644092 | mp-644092 | Na2LiAlH6 | # generated using pymatgen
data_Na2LiAlH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19264430
_cell_length_b 5.19264430
_cell_length_c 5.19264430
_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_Na2LiAlH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34350799
_cell_length_b 7.34350799
_cell_length_c 7.34350799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.4989872922054885,
1.0599440792309613,
2.5963221499999998
],
[
4.496961876616465,
3.1798322376928843,
7.78896645
],
[
2.997974584410977,
2.1198881584619227,
5.1926442999999995
],
[
0,
0,
0
],
[
4.567756048452747,
3.2298912766668044,
5.19... | [
[
4.4969618766164645,
0,
2.5963221499999998
],
[
1.4989872922054894,
4.239776316923845,
2.5963221499999998
],
[
0,
0,
5.1926443
]
] | [
11,
11,
3,
13,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.318137 | 2.8229 | 0.003962 | 225 | 225 | [
"Al",
"H",
"Li",
"Na"
] |
mp-1102698 | mp-1102698 | Ce3(SiRh)4 | # generated using pymatgen
data_Ce3(SiRh)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00605200
_cell_length_b 4.16835700
_cell_length_c 12.64948032
_cell_angle_alpha 80.51647486
_cell_angle_beta 80.88895083
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ce3(SiRh)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00605200
_cell_length_b 4.16835700
_cell_length_c 24.62953001
_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
],
[
3.343336347025002,
1.4595244894773007,
8.197908839198076
],
[
0.5020298876607974,
2.650388102715548,
3.1304241963827537
],
[
2.737225875747591,
0.8117159567832721,
4.418501946245183
],
[
1.108140358938208,
3.298196635409576,
... | [
[
3.9555087963117606,
0,
-0.634352259398742
],
[
-0.11014256162596146,
4.109912592192848,
-0.686794860276439
],
[
0,
0,
12.64948015525601
]
] | [
58,
58,
58,
14,
14,
14,
14,
45,
45,
45,
45
] | [
1,
1,
1
] | -1.016202 | 0 | 0 | 71 | 71 | [
"Ce",
"Rh",
"Si"
] |
mp-864775 | mp-864775 | HoAgHg2 | # generated using pymatgen
data_HoAgHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01445764
_cell_length_b 5.01445764
_cell_length_c 5.01445764
_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_HoAgHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09151400
_cell_length_b 7.09151400
_cell_length_c 7.09151400
_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
],
[
2.8950984682939747,
2.0471437591334585,
5.01445764
],
[
1.4475492341469878,
1.0235718795667292,
2.50722882
],
[
4.342647702440963,
3.070715638700187,
7.521686459999999
]
] | [
[
4.3426477024409635,
0,
2.5072288199999995
],
[
1.447549234146987,
4.094287518266915,
2.5072288199999995
],
[
0,
0,
5.01445764
]
] | [
67,
47,
80,
80
] | [
1,
1,
1
] | -0.329342 | 0 | 0 | 225 | 225 | [
"Ho",
"Ag",
"Hg"
] |
mp-22608 | mp-22608 | CaVO3 | # generated using pymatgen
data_CaVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32010800
_cell_length_b 7.75797500
_cell_length_c 5.46346900
_cell_angle_alpha 90.00224780
_cell_angle_beta 89.99904373
_cell_angle_gamma 90.00033480
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CaVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32010800
_cell_length_b 5.46346900
_cell_length_c 7.75797500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
0.028980541940500353,
5.2148756922915585,
1.9396286845130624
],
[
2.63122321777497,
2.483184902526204,
1.9395289642941758
],
[
2.6890185276449126,
2.9803004829154096,
5.818675948109969
],
[
5.291186720873171,
0.24854413152211535,
5.818560708933778
],
... | [
[
5.320107999909173,
0,
0.00003108731871080068
],
[
0.00009118437315663462,
5.46346899503463,
0.0002143401437145159
],
[
0,
0,
7.757975000000001
]
] | [
20,
20,
20,
20,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.936344 | 0.4331 | 0.001157 | 62 | 62 | [
"Ca",
"O",
"V"
] |
mp-1226845 | mp-1226845 | Ce3SiS2 | # generated using pymatgen
data_Ce3SiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09709720
_cell_length_b 7.09709720
_cell_length_c 7.09709720
_cell_angle_alpha 146.36869112
_cell_angle_beta 131.89827311
_cell_angle_gamma 59.97162404
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ce3SiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10628600
_cell_length_b 5.78480800
_cell_length_c 12.29428999
_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
],
[
1.0599958700245915,
1.724055427262648,
3.5074120471839403
],
[
2.1582079099362184,
3.510268450574613,
0.04418008012973167
],
[
-0.356249724732617,
2.6171619389186302,
-1.1787919274354715
],
[
0.7201300207357548,
4.367865309043347... | [
[
3.9307032294260438,
0,
-1.187921217815385
],
[
-0.7124994494652341,
5.2343238778372605,
-2.357583854870943
],
[
0,
0,
7.0970972
]
] | [
58,
58,
58,
14,
16,
16
] | [
1,
1,
1
] | -1.721076 | 0 | 0.01738 | 71 | 71 | [
"Ce",
"S",
"Si"
] |
mp-984754 | mp-984754 | PmHo3 | # generated using pymatgen
data_PmHo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25791632
_cell_length_b 7.25791632
_cell_length_c 5.69297900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000289
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PmHo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25791632
_cell_length_b 7.25791632
_cell_length_c 5.69297900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4232447500000016,
4.19035981907797,
2.11361818875601e-7
],
[
4.269734250000001,
2.0951799095389854,
3.6289582656809096
],
[
4.269734250000002,
5.245565752818635,
-1.8276628204088554
],
[
4.269734250000001,
2.079954237136364,
0.000003733871085952671
]... | [
[
5.692979,
0,
3.48594425498155e-16
],
[
2.406462066084466e-15,
6.285539728616953,
-3.6289578429572713
],
[
0,
0,
7.25791632
]
] | [
61,
61,
67,
67,
67,
67,
67,
67
] | [
1,
1,
1
] | 0.017753 | 0 | 0.017753 | 194 | 194 | [
"Pm",
"Ho"
] |
mp-1224267 | mp-1224267 | HfU(TaC2)2 | # generated using pymatgen
data_HfU(TaC2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.08205873
_cell_length_b 11.08205873
_cell_length_c 11.08205852
_cell_angle_alpha 16.74860896
_cell_angle_beta 16.74860896
_cell_angle_gamma 16.74861033
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_HfU(TaC2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22796785
_cell_length_b 3.22796785
_cell_length_c 32.77268510
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.735567612333943,
2.773582801204722,
1.0771504130677532
],
[
3.5712621518054024,
2.0916587183851902,
8.98635469533826
],
[
2.394862889305944,
1.402651395731779,
5.89565445720772
],
[
1.1847407995254082,
0.6938928919293156,
3.0340356233855332
],
[
... | [
[
3.193550331080715,
0,
0.47011892452437143
],
[
1.5621720326306365,
2.7853872724654303,
0.47011892452437143
],
[
0,
0,
11.08205852
]
] | [
72,
92,
73,
73,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.60117 | 0 | 0.044023 | 160 | 160 | [
"C",
"Hf",
"Ta",
"U"
] |
mp-1025508 | mp-1025508 | ErGa2Ni | # generated using pymatgen
data_ErGa2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40476491
_cell_length_b 5.40476491
_cell_length_c 6.66291900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 135.46077387
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErGa2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09643800
_cell_length_b 10.00325600
_cell_length_c 6.66291900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.4668370513517346e-15,
4.290196434018409,
4.997189250000001
],
[
2.0482190003444294,
0.711431566842448,
1.6657297500000006
],
[
-1.011251150167389e-15,
1.4281948691338133,
6.300009790827
],
[
2.048219000344429,
3.5734331317270427,
0.3629092091730015
... | [
[
4.0964380006888605,
0,
1.160426441735303e-15
],
[
-2.048219000344432,
5.0016280008608565,
3.3094640235877165e-16
],
[
0,
0,
6.662919
]
] | [
68,
68,
31,
31,
31,
31,
28,
28
] | [
1,
1,
1
] | -0.65539 | 0 | 0 | 63 | 63 | [
"Er",
"Ga",
"Ni"
] |
mp-1186420 | mp-1186420 | PaFe3 | # generated using pymatgen
data_PaFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38494460
_cell_length_b 5.38494460
_cell_length_c 4.70101600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000743
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PaFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38494460
_cell_length_b 5.38494460
_cell_length_c 4.70101600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.5257620000000007,
1.5544994908058238,
2.6924725015843354
],
[
1.1752540000000011,
3.1089989816116463,
4.031686721993806e-7
],
[
1.1752540000000002,
0.7265124365225003,
1.2583566408129558
],
[
1.1752540000000014,
3.2104689358739966,
2.6924700238547894
... | [
[
4.701016,
0,
2.878542098570247e-16
],
[
1.7854524278991165e-15,
4.663498472417469,
-2.6924716952469914
],
[
0,
0,
5.3849446
]
] | [
91,
91,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.00533 | 0 | 0.004924 | 194 | 194 | [
"Fe",
"Pa"
] |
mp-861628 | mp-861628 | Er2TlCd | # generated using pymatgen
data_Er2TlCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28966360
_cell_length_b 5.28966360
_cell_length_c 5.28966360
_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_Er2TlCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48071400
_cell_length_b 7.48071400
_cell_length_c 7.48071400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.580983055073847,
3.239244182743385,
7.934495399999998
],
[
1.5269943516912823,
1.079748060914462,
2.6448318
],
[
0,
0,
0
],
[
3.053988703382565,
2.1594961218289233,
5.289663599999999
]
] | [
[
4.580983055073847,
0,
2.644831799999999
],
[
1.5269943516912814,
4.3189922436578465,
2.644831799999999
],
[
0,
0,
5.289663599999999
]
] | [
68,
68,
81,
48
] | [
1,
1,
1
] | -0.320208 | 0 | 0 | 225 | 225 | [
"Er",
"Tl",
"Cd"
] |
mp-1224186 | mp-1224186 | Ho2VFeO6 | # generated using pymatgen
data_Ho2VFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62167500
_cell_length_b 5.27090900
_cell_length_c 9.23098512
_cell_angle_alpha 55.10815063
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ho2VFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27090900
_cell_length_b 5.62167500
_cell_length_c 9.23098512
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.89184937
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.5357901633492657,
3.1907446748249995,
1.8962345691210576
],
[
0.09966226918886144,
0.37990717482499997,
1.8862477813576068
],
[
2.7351147017269897,
2.430930325175,
5.668730131836271
],
[
5.171242595887395,
5.241767825175,
5.6787169195997205
],
[
... | [
[
5.270904865076257,
0,
-0.006602241773694081
],
[
-3.4422831472983484e-16,
5.621675,
3.4422831472983484e-16
],
[
0,
0,
7.571566942731021
]
] | [
67,
67,
67,
67,
23,
23,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.07072 | 0 | 0.023589 | 14 | 14 | [
"Fe",
"Ho",
"O",
"V"
] |
mp-984761 | mp-984761 | CsRb2Sb | # generated using pymatgen
data_CsRb2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40735476
_cell_length_b 6.40735476
_cell_length_c 6.40735476
_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_CsRb2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.06136800
_cell_length_b 9.06136800
_cell_length_c 9.06136800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.6992879954794304,
2.615791627165495,
6.40735476
],
[
5.548931993219145,
3.9236874407482425,
9.61103214
],
[
1.849643997739717,
1.3078958135827474,
3.20367738
],
[
0,
0,
0
]
] | [
[
5.548931993219144,
0,
3.2036773800000007
],
[
1.8496439977397148,
5.23158325433099,
3.2036773800000002
],
[
0,
0,
6.407354759999999
]
] | [
55,
37,
37,
51
] | [
1,
1,
1
] | -0.378751 | 0.6602 | 0.002607 | 225 | 225 | [
"Cs",
"Rb",
"Sb"
] |
mp-5052 | mp-5052 | TiCdO3 | # generated using pymatgen
data_TiCdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35976500
_cell_length_b 5.49431800
_cell_length_c 7.81224500
_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_TiCdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35976500
_cell_length_b 5.49431800
_cell_length_c 7.81224500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6726736160750004,
0.055250861808,
3.98651050105
],
[
2.687091383925,
5.439067138192,
0.0803880010500005
],
[
0.007208883924999829,
2.8024098618079996,
3.98651050105
],
[
5.352556116075,
2.691908138192,
0.08038800105000049
],
[
2.737853718240000... | [
[
5.359765,
0,
3.281909525716007e-16
],
[
-3.3642994760988437e-16,
5.494318,
3.3642994760988437e-16
],
[
0,
0,
7.812245
]
] | [
22,
22,
22,
22,
48,
48,
48,
48,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.64014 | 2.4156 | 0.038745 | 33 | 33 | [
"Cd",
"O",
"Ti"
] |
mp-1211071 | mp-1211071 | Nd12InCo6 | # generated using pymatgen
data_Nd12InCo6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.66788545
_cell_length_b 8.66788545
_cell_length_c 8.66788545
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Nd12InCo6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.00881200
_cell_length_b 10.00881200
_cell_length_c 10.00881200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.2817313772377386,
1.3526770487675295,
0.6638502317398732
],
[
0.8043490103836592,
5.724621784834537,
2.2254449176196123
],
[
-2.366285927195042,
5.724621784834537,
-0.016532546477375714
],
[
6.452366314816441,
1.35267704876753,
2.905827695836861
],
... | [
[
8.1721607752428,
0,
-2.8892951512810243
],
[
-4.086080387621401,
7.077298833602066,
-2.8892951493594903
],
[
0,
0,
8.66788545
]
] | [
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
49,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.137314 | 0 | 0 | 204 | 204 | [
"Co",
"In",
"Nd"
] |
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