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-1112516 | mp-1112516 | Cs2RbGdCl6 | # generated using pymatgen
data_Cs2RbGdCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.22059716
_cell_length_b 8.22059716
_cell_length_c 8.22059716
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs2RbGdCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.62567999
_cell_length_b 11.62567999
_cell_length_c 11.62567999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.373081991612737,
1.6780223685810447,
4.110298580000001
],
[
7.1192459748382095,
5.034067105743133,
12.330895739999999
],
[
4.746163983225474,
3.3560447371620894,
8.220597160000002
],
[
0,
0,
0
],
[
3.463907098369398,
5.169429814171829,
... | [
[
7.11924597483821,
0,
4.110298579999999
],
[
2.3730819916127355,
6.712089474324176,
4.110298579999999
],
[
0,
0,
8.22059716
]
] | [
55,
55,
37,
64,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.496657 | 3.1649 | 0.010905 | 225 | 225 | [
"Cl",
"Cs",
"Gd",
"Rb"
] |
mp-1401 | mp-1401 | ZrZn2 | # generated using pymatgen
data_ZrZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24442432
_cell_length_b 5.24442432
_cell_length_c 5.24442432
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | # generated using pymatgen
data_ZrZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41673600
_cell_length_b 7.41673600
_cell_length_c 7.41673600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
0,
0,
0
],
[
4.54180468934493,
3.2115408946606614,
7.866636480000001
],
[
4.54180468934493,
1.60577044733033,
5.24442432
],
[
2.270902344672465,
1.6057704473303307,
6.5555304
],
[
2.270902344672465,
1.6057704473303307,
3.9333182400000006
... | [
[
4.54180468934493,
0,
2.6222121600000006
],
[
1.5139348964483104,
4.282054526214215,
2.6222121600000006
],
[
0,
0,
5.24442432
]
] | [
40,
40,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.302553 | 0 | 0 | 227 | 227 | [
"Zr",
"Zn"
] |
mp-20192 | mp-20192 | HfMnSi | # generated using pymatgen
data_HfMnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67532900
_cell_length_b 6.49774200
_cell_length_c 7.57687000
_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_HfMnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67532900
_cell_length_b 6.49774200
_cell_length_c 7.57687000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9188322499999997,
6.319125570162,
2.431970694510001
],
[
0.9188322499999998,
3.070254570162,
1.3564643054900003
],
[
2.75649675,
0.178616429838,
5.144899305490001
],
[
2.75649675,
3.4274874298379996,
6.22040569451
],
[
0.9188322499999999,
2... | [
[
3.675329,
0,
2.2504899478317213e-16
],
[
-3.9787194709926604e-16,
6.497742,
3.9787194709926604e-16
],
[
0,
0,
7.57687
]
] | [
72,
72,
72,
72,
25,
25,
25,
25,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.665837 | 0 | 0 | 62 | 62 | [
"Hf",
"Mn",
"Si"
] |
mp-561672 | mp-561672 | Cs4IrO4 | # generated using pymatgen
data_Cs4IrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29244356
_cell_length_b 6.29244356
_cell_length_c 6.78438284
_cell_angle_alpha 74.16677122
_cell_angle_beta 74.16677122
_cell_angle_gamma 65.60181247
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cs4IrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.57832799
_cell_length_b 6.81750399
_cell_length_c 6.78438284
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.94084583
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
6.6929618162946145,
4.560395655823092,
6.788742137203871
],
[
5.085160982027878,
3.4648854555156805,
3.1830433900443182
],
[
3.1834203499892633,
2.1690929566347337,
7.034977916231798
],
[
1.5756195157225263,
1.0735827563273217,
3.4292791690722444
],
... | [
[
6.053707762727956,
0,
1.7168192331380583
],
[
2.2148735692891854,
5.633978412150414,
1.7168192331380585
],
[
0,
0,
6.78438284
]
] | [
55,
55,
55,
55,
77,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.451016 | 0.3652 | 0 | 12 | 12 | [
"Cs",
"Ir",
"O"
] |
mp-1229011 | mp-1229011 | AgSnSe2 | # generated using pymatgen
data_AgSnSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03252249
_cell_length_b 7.03252249
_cell_length_c 7.03252290
_cell_angle_alpha 33.55368324
_cell_angle_beta 33.55368324
_cell_angle_gamma 33.55367831
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AgSnSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05980235
_cell_length_b 4.05980235
_cell_length_c 19.89123883
_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
],
[
2.826931171311029,
1.731111675753502,
4.688102903107341
],
[
1.4237329996697161,
0.8718432354830877,
2.309994394952156
],
[
4.230129342952342,
2.590380116023917,
7.0662114112625245
]
] | [
[
3.8870021289425565,
0,
1.1718414531073407
],
[
1.7668602136795017,
3.462223351507004,
1.1718414531073407
],
[
0,
0,
7.0325229
]
] | [
47,
50,
34,
34
] | [
1,
1,
1
] | -0.524788 | 0 | 0 | 166 | 166 | [
"Ag",
"Se",
"Sn"
] |
mvc-14156 | mvc-14156 | MgCuF5 | # generated using pymatgen
data_MgCuF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24904873
_cell_length_b 5.24904873
_cell_length_c 7.46130250
_cell_angle_alpha 69.16948384
_cell_angle_beta 69.16948384
_cell_angle_gamma 71.54207728
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgCuF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.51773000
_cell_length_b 6.13663800
_cell_length_c 7.46130250
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.99436354
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.558351904936214,
2.2044509264298133,
0.23751470969826508
],
[
0.3273506850871639,
2.5838573185272296,
4.673089362810338
],
[
2.459652750272142,
0,
2.8049718531930496
],
[
0,
0,
0
],
[
1.3331103801931914,
4.252735967758598,
3.79114839168... | [
[
4.919305500544285,
0,
-1.8311051204748896
],
[
-2.0336029105209064,
4.788308244957044,
-0.6993396338774956
],
[
0,
0,
7.44104882686099
]
] | [
12,
12,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.530674 | 0 | 0 | 15 | 15 | [
"Cu",
"F",
"Mg"
] |
mp-571215 | mp-571215 | Ca2Sb4Pd3 | # generated using pymatgen
data_Ca2Sb4Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 21.38813430
_cell_length_b 21.38813430
_cell_length_c 21.38813430
_cell_angle_alpha 167.88168362
_cell_angle_beta 167.88168362
_cell_angle_gamma 17.17013822
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Ca2Sb4Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51526000
_cell_length_b 4.51526000
_cell_length_c 42.29697400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.607154767653949,
3.648029790027045,
12.594097371727123
],
[
0.8322891966522733,
0.8417204081542331,
7.840818074159919
],
[
4.193121415946692,
4.240636408435189,
18.1143635307365
],
[
0.2463225483595307,
0.24911378974608822,
2.3205519151505425
],
[
... | [
[
4.490035224520148,
0,
-0.4766094271861244
],
[
-0.05059126021392557,
4.4897501981812775,
-0.4766094269268358
],
[
0,
0,
21.3881343
]
] | [
20,
20,
20,
20,
51,
51,
51,
51,
51,
51,
51,
51,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.821918 | 0 | 0 | 139 | 139 | [
"Ca",
"Pd",
"Sb"
] |
mp-1094918 | mp-1094918 | Ce2Mg | # generated using pymatgen
data_Ce2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.37248579
_cell_length_b 9.37248579
_cell_length_c 5.25421500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 160.29693726
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ce2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20718400
_cell_length_b 18.46856601
_cell_length_c 5.25421500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.3999570350042056,
1.31355375,
2.303152203764019
],
[
2.5174007959667946,
1.31355375,
5.123964287262065
],
[
0.6424914006644403,
3.94066125,
3.6997861165866857
],
[
2.7599351616270287,
3.94066125,
6.520598200084732
],
[
1.4527667571856029,
1... | [
[
3.1598921966312323,
0,
-0.5487353861512507
],
[
2.0116123086432464e-15,
5.254215,
3.2172787908910053e-16
],
[
0,
0,
9.37248579
]
] | [
58,
58,
58,
58,
12,
12
] | [
1,
1,
1
] | 0.01202 | 0 | 0.024557 | 63 | 63 | [
"Ce",
"Mg"
] |
mp-763350 | mp-763350 | V3O5F | # generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57547700
_cell_length_b 4.57186700
_cell_length_c 10.31604789
_cell_angle_alpha 63.74205026
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57186700
_cell_length_b 4.57547700
_cell_length_c 10.31604789
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.25794974
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.533379365779735,
1.1426521731180002,
9.188614653005347
],
[
0.1294752260921261,
0.995902899297,
6.171969346049983
],
[
4.527888555520673,
1.1374544312460004,
3.2137353927472243
],
[
2.241955891464783,
3.438022568754,
7.837556634166024
],
[
2.41... | [
[
4.57186532811178,
0,
0.003909897487754519
],
[
-2.801671631311167e-16,
4.575477,
2.801671631311167e-16
],
[
0,
0,
9.251552380325355
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.605156 | 0.5655 | 0.001822 | 7 | 7 | [
"F",
"O",
"V"
] |
mp-554121 | mp-554121 | NaHf2VF11 | # generated using pymatgen
data_NaHf2VF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75785232
_cell_length_b 5.75785232
_cell_length_c 7.81745326
_cell_angle_alpha 69.49821670
_cell_angle_beta 69.49821670
_cell_angle_gamma 73.13075789
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_NaHf2VF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.24915600
_cell_length_b 6.86036200
_cell_length_c 7.81745326
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.85299327
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
3.2351334720099865,
2.6664609999350097,
8.017859229053045
],
[
3.1878219821347566,
2.627465934138623,
3.832814516417111
],
[
0,
0,
3.90872663
],
[
2.0308601687978687,
4.244183574462304,
7.4871355223414495
],
[
1.86907... | [
[
5.393157374657757,
0,
2.016610242735078
],
[
1.0297980794869868,
5.2939269340736335,
2.016610242735078
],
[
0,
0,
7.81745326
]
] | [
11,
72,
72,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.827939 | 3.1814 | 0 | 12 | 12 | [
"F",
"Hf",
"Na",
"V"
] |
mp-12666 | mp-12666 | Be12Pd | # generated using pymatgen
data_Be12Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55176553
_cell_length_b 5.55176553
_cell_length_c 5.55176553
_cell_angle_alpha 98.15604054
_cell_angle_beta 98.15604054
_cell_angle_gamma 135.74663848
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Be12Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27315400
_cell_length_b 7.27315400
_cell_length_c 4.18220800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.905651746214927,
2.571448257065554,
1.1814392865630494
],
[
3.8742023291829306,
6.180256752745595e-18,
4.351135147448527
],
[
1.9371011645914653,
6.180256752745595e-18,
3.5635089562242634
],
[
0.9685505816234616,
2.571448257065554,
0.39381309533878595
... | [
[
3.8742023291829306,
0,
1.575252382448527
],
[
1.9371011632469233,
5.142896514131108,
0.7876261906775718
],
[
0,
0,
5.55176553
]
] | [
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
46
] | [
1,
1,
1
] | -0.066091 | 0 | 0.079452 | 139 | 139 | [
"Be",
"Pd"
] |
mp-1216651 | mp-1216651 | Tl2FeCu3Te4 | # generated using pymatgen
data_Tl2FeCu3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.09388896
_cell_length_b 8.09388896
_cell_length_c 5.85789000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 137.65146089
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Tl2FeCu3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84712000
_cell_length_b 15.09487800
_cell_length_c 5.85789000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.7261790789158136,
1.4563651802400002,
2.9909375208927713
],
[
5.452358157831627,
4.40152481976,
1.934930561785543
],
[
0,
0,
0
],
[
2.7261790789158136,
2.928945,
-1.056006959107228
],
[
2.726179078915814,
5.85789,
-1.0560069591072279
... | [
[
5.452358157831626,
0,
-2.112013918214457
],
[
9.420205588314272e-16,
5.85789,
3.586923119128645e-16
],
[
0,
0,
8.09388896
]
] | [
81,
81,
26,
29,
29,
29,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.29277 | 0 | 0.04331 | 21 | 21 | [
"Cu",
"Fe",
"Te",
"Tl"
] |
mp-553281 | mp-553281 | Ba2LaNbO6 | # generated using pymatgen
data_Ba2LaNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13824641
_cell_length_b 6.13824641
_cell_length_c 6.22098520
_cell_angle_alpha 60.26388330
_cell_angle_beta 60.26388330
_cell_angle_gamma 60.13957972
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba2LaNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.62427000
_cell_length_b 6.15119200
_cell_length_c 6.22098520
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.96962003
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-2.6175894795490113,
3.7873657753412044,
4.6802320460687
],
[
4.434690389001151,
1.2364119944882719,
-1.5246643670764544
],
[
2.671989933817454,
0,
1.592367422498011
],
[
0.9085504547260697,
2.5118888849147387,
4.680113857904269
],
[
1.3438732942... | [
[
5.343979867634908,
0,
-3.0199251918202696
],
[
-3.5268789581827686,
5.023777769829477,
-0.029167166003775644
],
[
0,
0,
6.204660036816292
]
] | [
56,
56,
57,
41,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.387982 | 3.0489 | 0 | 12 | 12 | [
"Ba",
"La",
"Nb",
"O"
] |
mp-776094 | mp-776094 | LiFeF4 | # generated using pymatgen
data_LiFeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04237200
_cell_length_b 5.12507537
_cell_length_c 5.13006033
_cell_angle_alpha 91.12019228
_cell_angle_beta 99.17554934
_cell_angle_gamma 92.41935898
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiFeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04237200
_cell_length_b 5.12507537
_cell_length_c 5.13006033
_cell_angle_alpha 91.12019228
_cell_angle_beta 99.17554934
_cell_angle_gamma 92.41935898
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7444223421812315,
0.11427984932513768,
2.895449262602709
],
[
0.998095302143475,
5.004409092945655,
1.3303606526425007
],
[
3.778392334208416,
2.337618222223052,
0.35176818780961927
],
[
0.9641253101162904,
2.78107072004774,
3.8740417274355905
],
[... | [
[
4.9778518430281276,
0,
-0.8040562264204406
],
[
-0.2353341987034214,
5.118688942270792,
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],
[
0,
0,
5.13006033
]
] | [
3,
3,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.758698 | 3.5574 | 0.072526 | 2 | 2 | [
"F",
"Fe",
"Li"
] |
mp-10669 | mp-10669 | Ba3(AlGe)2 | # generated using pymatgen
data_Ba3(AlGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.66508173
_cell_length_b 10.66508173
_cell_length_c 10.66508173
_cell_angle_alpha 156.36555578
_cell_angle_beta 152.00979760
_cell_angle_gamma 36.95101421
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Ba3(AlGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36821000
_cell_length_b 5.15846400
_cell_length_c 20.23078999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.7365660295467606,
0.9170857011755779,
3.5204560615728764
],
[
2.137814808497833,
6.735082744237082e-18,
-0.44728345914487755
],
[
3.2780522455308314,
4.081446498330489,
5.00254131396901
],
[
0.1281682283590372,
2.8213365249638076,
0.6125867829232006
... | [
[
4.2756296169956665,
0,
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],
[
-0.26101134191807446,
4.998532199506067,
-1.2475174361683605
],
[
0,
0,
10.66508173
]
] | [
56,
56,
56,
13,
13,
32,
32
] | [
1,
1,
1
] | -0.468219 | 0 | 0 | 71 | 71 | [
"Ba",
"Al",
"Ge"
] |
mp-1224929 | mp-1224929 | GaFeNiO4 | # generated using pymatgen
data_GaFeNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95896091
_cell_length_b 5.95896091
_cell_length_c 5.95896091
_cell_angle_alpha 119.94966485
_cell_angle_beta 119.72489859
_cell_angle_gamma 90.28217782
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_GaFeNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96349400
_cell_length_b 5.98372201
_cell_length_c 8.40646601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.4497582052564004,
2.437439840408289,
-0.01013886048459156
],
[
-0.8453241677011456,
4.874879680816579,
1.4626602781241413
],
[
1.7417560473808837,
3.0309076927508998,
2.945208929748603
],
[
-0.005466689010713831,
1.8439719880656789,
0.00945898534443077... | [
[
5.163227052142631,
0,
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],
[
-3.426937693772461,
4.874879680816579,
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[
0,
0,
5.95896091
]
] | [
31,
31,
26,
26,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.775723 | 0 | 0.024978 | 74 | 74 | [
"Fe",
"Ga",
"Ni",
"O"
] |
mp-1105684 | mp-1105684 | Tb2Te3 | # generated using pymatgen
data_Tb2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.64892176
_cell_length_b 13.97832040
_cell_length_c 7.57594702
_cell_angle_alpha 79.60992695
_cell_angle_beta 69.81363423
_cell_angle_gamma 30.57643882
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tb2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.74042400
_cell_length_b 12.37678800
_cell_length_c 26.55520200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.1250251903488617,
5.740788177770447,
7.707158655742444
],
[
-0.6393135223962501,
4.601334472638943,
3.5385368849366996
],
[
4.2427865489977075,
6.325021581040506,
9.161384657607972
],
[
0.38216935637255534,
0.5697268525657527,
2.084310885402872
],
... | [
[
7.4517221901027835,
0,
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],
[
-2.82676628473252,
6.89474843360626,
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],
[
0,
0,
13.9783204
]
] | [
65,
65,
65,
65,
65,
65,
65,
65,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.670493 | 0.7922 | 0 | 70 | 70 | [
"Tb",
"Te"
] |
mp-22367 | mp-22367 | PdPbO2 | # generated using pymatgen
data_PdPbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03048248
_cell_length_b 6.03048248
_cell_length_c 6.03048248
_cell_angle_alpha 133.28962474
_cell_angle_beta 125.43209704
_cell_angle_gamma 74.60783549
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PdPbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78132800
_cell_length_b 5.52875400
_cell_length_c 9.59367800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1004114154391864,
4.790236272135827,
-3.482115207528635
],
[
3.8423829948079318,
2.3951181360679135,
2.867828582907187
],
[
0.9196497126956679,
1.1975590680339567,
1.8663904203482633
],
[
2.375546560802411,
3.59267720410187,
-0.2657540100958964
],
... | [
[
4.3895697161177845,
0,
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],
[
-1.0943734426197058,
4.790236272135827,
-2.5343843453096384
],
[
0,
0,
6.030482479999999
]
] | [
46,
46,
82,
82,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.149603 | 0 | 0 | 74 | 74 | [
"Pd",
"Pb",
"O"
] |
mp-556517 | mp-556517 | K2PbO2 | # generated using pymatgen
data_K2PbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45422600
_cell_length_b 7.65825436
_cell_length_c 10.16413069
_cell_angle_alpha 85.13777645
_cell_angle_beta 110.07669314
_cell_angle_gamma 118.73063635
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_K2PbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45422600
_cell_length_b 7.65825436
_cell_length_c 10.16413069
_cell_angle_alpha 85.13777645
_cell_angle_beta 110.07669314
_cell_angle_gamma 118.73063635
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.657778581828047,
1.8555561889804215,
5.806431972543135
],
[
3.9767545861774765,
6.197395797170639,
2.5484357713189127
],
[
8.558084841319348,
3.657176648256263,
11.222668630468887
],
[
6.706698626859901,
0.4860899159125393,
10.823677746658678
],
[
... | [
[
7.001262270175066,
0,
2.5588692587350157
],
[
3.68219094286231,
6.683485713083178,
0.6491135692425738
],
[
0,
0,
10.16413069
]
] | [
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19,
19,
19,
19,
19,
19,
19,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.544587 | 1.9849 | 0 | 2 | 2 | [
"K",
"O",
"Pb"
] |
mp-979946 | mp-979946 | DyYCu2 | # generated using pymatgen
data_DyYCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91377270
_cell_length_b 4.91377270
_cell_length_c 4.91377270
_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_DyYCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94912399
_cell_length_b 6.94912399
_cell_length_c 6.94912399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.836967991081634,
2.006039304503,
4.913772699999999
],
[
0,
0,
0
],
[
1.418483995540817,
1.0030196522515002,
2.4568863500000004
],
[
4.255451986622451,
3.009058956754501,
7.37065905
]
] | [
[
4.255451986622451,
0,
2.4568863500000004
],
[
1.4184839955408173,
4.012078609006001,
2.4568863500000004
],
[
0,
0,
4.9137727
]
] | [
66,
39,
29,
29
] | [
1,
1,
1
] | -0.242813 | 0 | 0.010585 | 225 | 225 | [
"Cu",
"Dy",
"Y"
] |
mp-1185230 | mp-1185230 | LaGdTl2 | # generated using pymatgen
data_LaGdTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55553858
_cell_length_b 5.55553858
_cell_length_c 5.55553858
_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_LaGdTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85671801
_cell_length_b 7.85671801
_cell_length_c 7.85671801
_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
],
[
3.2074916946563508,
2.268039127891038,
5.55553858
],
[
4.811237541984527,
3.4020586918365563,
8.333307870000002
],
[
1.6037458473281758,
1.134019563945519,
2.777769290000001
]
] | [
[
4.811237541984527,
0,
2.7777692900000006
],
[
1.6037458473281758,
4.5360782557820745,
2.7777692900000006
],
[
0,
0,
5.55553858
]
] | [
57,
64,
81,
81
] | [
1,
1,
1
] | -0.40267 | 0 | 0 | 225 | 225 | [
"Gd",
"La",
"Tl"
] |
mp-1220175 | mp-1220175 | NdDyC4 | # generated using pymatgen
data_NdDyC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74370400
_cell_length_b 4.14177033
_cell_length_c 6.74199870
_cell_angle_alpha 98.77582860
_cell_angle_beta 106.11943369
_cell_angle_gamma 63.13146427
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdDyC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38929809
_cell_length_b 3.74370400
_cell_length_c 7.35446782
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.32861520
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.681176769218885,
1.8464012574774071,
4.206654015046912
],
[
1.4036968629871858,
1.4691223957345332,
1.8849605692602343
],
[
4.130352707507948,
3.3653691015588008,
5.934248981583647
],
[
3.958656675450584,
2.2236801192202806,
... | [
[
3.5965204224540033,
0,
1.0394039111371873
],
[
1.7658331159837661,
3.6928025149548143,
0.6319054189566375
],
[
0,
0,
6.7419987
]
] | [
60,
66,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.154721 | 0 | 0.038537 | 12 | 12 | [
"C",
"Dy",
"Nd"
] |
mp-1102143 | mp-1102143 | ErRe2 | # generated using pymatgen
data_ErRe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42361580
_cell_length_b 5.42361580
_cell_length_c 8.80031200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999750
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErRe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42361580
_cell_length_b 5.42361580
_cell_length_c 8.80031200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7118080024724045,
1.5656630013347304,
4.953845230104001
],
[
-2.007141121805078e-16,
3.131326002669461,
3.8464667698960007
],
[
-2.007141121805078e-16,
3.131326002669461,
0.5536892301040007
],
[
2.7118080024724045,
1.5656630013347304,
8.246622769896002... | [
[
5.423616004944808,
0,
1.5363853720960474e-15
],
[
-2.7118080024724045,
4.696989004004191,
3.3210068646375063e-16
],
[
0,
0,
8.800312
]
] | [
68,
68,
68,
68,
75,
75,
75,
75,
75,
75,
75,
75
] | [
1,
1,
1
] | -0.271895 | 0 | 0 | 194 | 194 | [
"Er",
"Re"
] |
mp-546125 | mp-546125 | ScAsO4 | # generated using pymatgen
data_ScAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73234410
_cell_length_b 5.73234410
_cell_length_c 5.73234410
_cell_angle_alpha 106.96144705
_cell_angle_beta 106.96144705
_cell_angle_gamma 114.61656651
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_ScAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82255800
_cell_length_b 6.82255800
_cell_length_c 6.19229200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2382976059823307,
2.2926399383159217,
-1.6722862210957494
],
[
-0.8840507953910947,
3.438959907473882,
1.1938858291753114
],
[
3.3606460073557556,
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1.1938858286331888
],
[
0,
0,
0
],
[
2.339520346161667,
1.146086119884252... | [
[
5.48299440872918,
0,
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],
[
-3.0063991967645176,
4.585279876631843,
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],
[
0,
0,
5.732344099999999
]
] | [
21,
21,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.686546 | 3.5513 | 0 | 141 | 141 | [
"Sc",
"As",
"O"
] |
mp-1208124 | mp-1208124 | TlCuAs2PbS5 | # generated using pymatgen
data_TlCuAs2PbS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02616000
_cell_length_b 8.18110175
_cell_length_c 9.12350819
_cell_angle_alpha 65.64074032
_cell_angle_beta 73.65406278
_cell_angle_gamma 64.13632796
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_TlCuAs2PbS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02616000
_cell_length_b 8.18110175
_cell_length_c 9.12350819
_cell_angle_alpha 65.64074032
_cell_angle_beta 73.65406278
_cell_angle_gamma 64.13632796
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
6.6208443863922755,
1.0625357784224152,
8.044291225725974
],
[
3.8104137136637366,
5.8724426075110845,
6.712419413862255
],
[
3.6206571947603003,
1.7338278162240062,
5.411686592421888
],
[
6.810600905295713,
5.201150569709493,
9.34502404716634
],
[
... | [
[
7.7017422706255605,
0,
2.2588515538785305
],
[
2.7295158294304525,
6.9349783859334995,
3.3743508957096973
],
[
0,
0,
9.12350819
]
] | [
81,
81,
29,
29,
33,
33,
33,
33,
82,
82,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.527319 | 1.3528 | 0.013696 | 2 | 2 | [
"As",
"Cu",
"Pb",
"S",
"Tl"
] |
mp-1103729 | mp-1103729 | Na(GeAs)6 | # generated using pymatgen
data_Na(GeAs)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.46830284
_cell_length_b 11.46830284
_cell_length_c 7.34268175
_cell_angle_alpha 87.20046029
_cell_angle_beta 87.20046029
_cell_angle_gamma 19.52136820
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Na(GeAs)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 22.60458599
_cell_length_b 3.88851800
_cell_length_c 7.34268175
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.84069327
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
3.5935153083501383,
3.8987271285857794,
9.421384655790462
],
[
0.17702165101655595,
3.4349318664234088,
1.0290555771759138
],
[
2.5671658744862955,
4.915267602860988,
3.455048882828146
],
[
1.2033710848803985,
2.4183913921482,
... | [
[
3.8322296114629277,
0,
-0.6592332114436752
],
[
-0.06169265209623332,
7.333658995009188,
-0.3586293955899527
],
[
0,
0,
11.46830284
]
] | [
11,
32,
32,
32,
32,
32,
32,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.050333 | 0 | 0.035963 | 12 | 12 | [
"As",
"Ge",
"Na"
] |
mp-1025267 | mp-1025267 | Cs2CaBr4 | # generated using pymatgen
data_Cs2CaBr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.97037149
_cell_length_b 9.97037149
_cell_length_c 9.97037149
_cell_angle_alpha 146.51219258
_cell_angle_beta 146.51219258
_cell_angle_gamma 48.08660777
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs2CaBr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74481600
_cell_length_b 5.74481600
_cell_length_c 18.21063999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.787258154639921,
1.9570567271440875,
5.94069906848443
],
[
3.2160680157787107,
3.5216107582962577,
0.7195740088741566
],
[
0,
0,
0
],
[
0.7980305241817716,
0.8738474639277353,
2.6525878084936947
],
[
4.20529564623686,
4.6048200215126105,
... | [
[
5.501247401121501,
0,
-1.6550492062693254
],
[
-0.49792123070286953,
5.478667485440346,
-1.655049206372087
],
[
0,
0,
9.97037149
]
] | [
55,
55,
20,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.241211 | 4.3889 | 0 | 139 | 139 | [
"Cs",
"Ca",
"Br"
] |
mp-1225607 | mp-1225607 | Er2MnGe4 | # generated using pymatgen
data_Er2MnGe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20966800
_cell_length_b 4.23083800
_cell_length_c 7.96540393
_cell_angle_alpha 74.59882669
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Er2MnGe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23083800
_cell_length_b 15.35873201
_cell_length_c 4.20966800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.052417,
0.4166482628393586,
1.5125189643832855
],
[
3.1572509999999987,
3.6649441226081527,
5.339035592619246
],
[
1.0524169999999997,
1.2327807417029168,
4.475224301785933
],
[
1.0524169999999995,
1.849450517784137,
6.713858711242982
],
[
3.15... | [
[
4.209668,
0,
2.57767822083652e-16
],
[
-2.4976110970294066e-16,
4.0789084636784105,
-1.1236084403281401
],
[
0,
0,
7.965403929305582
]
] | [
68,
68,
25,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.514816 | 0 | 0.054808 | 38 | 38 | [
"Er",
"Ge",
"Mn"
] |
mp-1205771 | mp-1205771 | UFe2SiC | # generated using pymatgen
data_UFe2SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66428580
_cell_length_b 5.66428580
_cell_length_c 6.52821800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 141.78802565
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_UFe2SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70803000
_cell_length_b 10.70453399
_cell_length_c 6.52821800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8923095268161653e-16,
4.673449678378432,
4.896163500000001
],
[
1.8540149988604957,
0.6788173187062567,
1.6320545000000006
],
[
7.760168783255842e-16,
1.7479754695099003,
6.196232001828
],
[
1.854014998860495,
3.604291527574788,
0.3319859981720008
],... | [
[
3.7080299977209905,
0,
1.050399409286691e-15
],
[
-1.8540149988604955,
5.352266997084689,
3.4683747372129024e-16
],
[
0,
0,
6.528218
]
] | [
92,
92,
26,
26,
26,
26,
14,
14,
6,
6
] | [
1,
1,
1
] | -0.354647 | 0 | 0 | 63 | 63 | [
"C",
"Fe",
"Si",
"U"
] |
mp-19338 | mp-19338 | LiMoO2 | # generated using pymatgen
data_LiMoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27366250
_cell_length_b 5.27366250
_cell_length_c 5.27366260
_cell_angle_alpha 35.45785803
_cell_angle_beta 35.45785803
_cell_angle_gamma 35.45785336
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiMoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21180822
_cell_length_b 3.21180822
_cell_length_c 14.81068908
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2162855597968965,
1.3668578170727121,
3.6148721140096782
],
[
0,
0,
0
],
[
1.1308685720286056,
0.6974446685926194,
1.736350683061095
],
[
3.301702547565188,
2.0362709655528044,
5.493393544958263
]
] | [
[
3.0592727298545284,
0,
0.9780408140096783
],
[
1.3732983897392648,
2.7337156341454243,
0.9780408140096783
],
[
0,
0,
5.2736626
]
] | [
3,
42,
8,
8
] | [
1,
1,
1
] | -1.961933 | 2.3415 | 0.036829 | 166 | 166 | [
"Li",
"Mo",
"O"
] |
mp-862960 | mp-862960 | PmSn3 | # generated using pymatgen
data_PmSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76719600
_cell_length_b 4.76719600
_cell_length_c 4.76719600
_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_PmSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76719600
_cell_length_b 4.76719600
_cell_length_c 4.76719600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
0,
0,
0
],
[
-1.4595328305770165e-16,
2.383598,
2.383598
],
[
2.383598,
0,
2.383598
],
[
2.383598,
2.383598,
2.919065661154033e-16
]
] | [
[
4.767196,
0,
2.919065661154033e-16
],
[
-2.919065661154033e-16,
4.767196,
2.919065661154033e-16
],
[
0,
0,
4.767196
]
] | [
61,
50,
50,
50
] | [
1,
1,
1
] | -0.492598 | 0 | 0 | 221 | 221 | [
"Pm",
"Sn"
] |
mp-1070837 | mp-1070837 | TbMgCo4 | # generated using pymatgen
data_TbMgCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96875874
_cell_length_b 4.96875874
_cell_length_c 4.96875874
_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_TbMgCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02688600
_cell_length_b 7.02688600
_cell_length_c 7.02688600
_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
],
[
1.4343570980386526,
1.0142436306661886,
2.4843793699999983
],
[
3.5823713984209475,
2.533122151283079,
3.732663237594609
],
[
3.5823713984209475,
2.533122151283079,
6.204854242405389
],
[
2.8687113273631093,
0.5145866484547975,
... | [
[
4.303071294115959,
0,
2.4843793699999996
],
[
1.434357098038652,
4.056974522664756,
2.484379369999999
],
[
0,
0,
4.968758739999999
]
] | [
65,
12,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.141541 | 0 | 0 | 216 | 216 | [
"Co",
"Mg",
"Tb"
] |
mp-554517 | mp-554517 | NaMnF4 | # generated using pymatgen
data_NaMnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01737700
_cell_length_b 5.85351200
_cell_length_c 5.90836563
_cell_angle_alpha 71.32819040
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaMnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85351200
_cell_length_b 5.01737700
_cell_length_c 5.90836563
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.67180960
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5086885,
2.772714713587446,
4.971373740711897
],
[
5.017377,
2.772714713587446,
2.0171909257118967
],
[
2.5086885,
0,
2.954182815
],
[
0,
0,
0
],
[
4.2693362630700005,
3.8401710603126227,
3.9394900958482073
],
[
1.76064776307000... | [
[
5.017377,
0,
3.0722573415827747e-16
],
[
-3.395596198943636e-16,
5.545429427174892,
-1.8739837785762063
],
[
0,
0,
5.90836563
]
] | [
11,
11,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.910107 | 2.0525 | 0 | 14 | 14 | [
"F",
"Mn",
"Na"
] |
mp-862993 | mp-862993 | ErMgSn | # generated using pymatgen
data_ErMgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50609636
_cell_length_b 8.50609636
_cell_length_c 8.50609636
_cell_angle_alpha 150.19341052
_cell_angle_beta 150.19341052
_cell_angle_gamma 42.65757143
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErMgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37533800
_cell_length_b 4.37533800
_cell_length_c 15.84700400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6228878564301814,
2.8157419339887158,
1.3491601707453116
],
[
1.3057846754329423,
1.4017956041706392,
4.9063641507809175
],
[
4.078414906973635,
2.1087687690796773,
6.818167331216097
],
[
2.114078641042073,
2.4543911058984353e-17,
-0.5626430095470184
... | [
[
4.228157282084146,
0,
-1.1252860190940368
],
[
-0.2994847502210217,
4.2175375381593545,
-1.125286019379734
],
[
0,
0,
8.50609636
]
] | [
68,
68,
12,
12,
50,
50
] | [
1,
1,
1
] | -0.533963 | 0 | 0 | 139 | 139 | [
"Er",
"Mg",
"Sn"
] |
mp-1099313 | mp-1099313 | LiMg6Ga | # generated using pymatgen
data_LiMg6Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22439581
_cell_length_b 6.22439581
_cell_length_c 5.06128000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.08326982
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiMg6Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21656000
_cell_length_b 10.78549000
_cell_length_c 5.06128000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7150031196009128e-15,
4.479488953878729,
1.5473434347497035
],
[
1.7127183678562678e-15,
4.4735213144700765,
-1.525761492384169
],
[
5.061280000000001,
1.8233292775891992,
0.001760929689528462
],
[
5.061280000000001,
1.7978106173742203,
3.1191315512848... | [
[
5.06128,
0,
3.099140175794258e-16
],
[
2.062050311051503e-15,
5.38595614499341,
-3.104367027479995
],
[
0,
0,
6.22439581
]
] | [
3,
12,
12,
12,
12,
12,
12,
31
] | [
1,
1,
1
] | -0.065623 | 0 | 0.038335 | 38 | 38 | [
"Ga",
"Li",
"Mg"
] |
mp-623028 | mp-623028 | Cs2NbAgS4 | # generated using pymatgen
data_Cs2NbAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.53175184
_cell_length_b 12.94237338
_cell_length_c 7.85136103
_cell_angle_alpha 84.92517483
_cell_angle_beta 62.51553050
_cell_angle_gamma 32.55929467
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Cs2NbAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99618000
_cell_length_b 14.51279800
_cell_length_c 25.18066600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
7.708042280096657,
7.256398997960335,
6.457571872071834
],
[
3.9581182941947097,
7.256398997960335,
9.262821711890734
],
[
6.874658430836199,
3.6281994989801674,
3.4861400683587713
],
[
4.791502136523815,
3.6281994989801682,
12.234253511666882
],
[
... | [
[
5.83308028021433,
0,
1.3890100976539093
],
[
2.9165401470385177,
7.2563989979603365,
0.69450505276387
],
[
0,
0,
12.94237338078092
]
] | [
55,
55,
55,
55,
41,
41,
47,
47,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.295351 | 2.2334 | 0 | 70 | 70 | [
"Ag",
"Cs",
"Nb",
"S"
] |
mp-1025360 | mp-1025360 | Na2Ti2As2O | # generated using pymatgen
data_Na2Ti2As2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25643746
_cell_length_b 8.25643746
_cell_length_c 8.25643746
_cell_angle_alpha 151.46368773
_cell_angle_beta 151.46368773
_cell_angle_gamma 40.79701858
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Na2Ti2As2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06977000
_cell_length_b 4.06977000
_cell_length_c 15.47737001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.6712965182985067,
0.7162092417443705,
2.6397299555774874
],
[
3.0178553422159142,
3.219763290030259,
3.6106330986834263
],
[
1.9721146160374385,
1.5161074670379447e-17,
-0.5015186015858895
],
[
3.816690546294649,
1.967986265887315,
-1.5045558044554328
... | [
[
3.944229232074877,
0,
-1.003037203171779
],
[
-0.2550773715604563,
3.93597253177463,
-1.0030372025673076
],
[
0,
0,
8.25643746
]
] | [
11,
11,
22,
22,
33,
33,
8
] | [
1,
1,
1
] | -1.334556 | 0 | 0 | 139 | 139 | [
"Na",
"Ti",
"As",
"O"
] |
mp-861587 | mp-861587 | Pr2In8Pd | # generated using pymatgen
data_Pr2In8Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75421100
_cell_length_b 4.75421100
_cell_length_c 12.41465900
_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_Pr2In8Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75421100
_cell_length_b 4.75421100
_cell_length_c 12.41465900
_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,
3.836526900088
],
[
0,
0,
8.578132099912
],
[
2.3771055,
0,
1.5230427807790001
],
[
-1.4555573209052843e-16,
2.3771055,
1.5230427807790001
],
[
2.3771055,
2.3771055,
3.8154716384240004
],
[
2.3771055,
0,
6.2073295
... | [
[
4.754211,
0,
2.9111146418105686e-16
],
[
-2.9111146418105686e-16,
4.754211,
2.9111146418105686e-16
],
[
0,
0,
12.414659
]
] | [
59,
59,
49,
49,
49,
49,
49,
49,
49,
49,
46
] | [
1,
1,
1
] | -0.449085 | 0 | 0.005839 | 123 | 123 | [
"In",
"Pd",
"Pr"
] |
mp-646926 | mp-646926 | GdRu2 | # generated using pymatgen
data_GdRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36901653
_cell_length_b 5.36901653
_cell_length_c 5.36901653
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | # generated using pymatgen
data_GdRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59293599
_cell_length_b 7.59293599
_cell_length_c 7.59293599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | [
[
4.649704708318574,
3.287837729767083,
8.053524794999998
],
[
0,
0,
0
],
[
2.324852354159287,
1.6439188648835414,
6.711270662499999
],
[
3.099803138879049,
3.8358106847282625,
5.369016529999998
],
[
4.649704708318574,
1.6439188648835406,
5... | [
[
4.649704708318575,
0,
2.684508264999999
],
[
1.5499015694395242,
4.383783639689444,
2.684508264999999
],
[
0,
0,
5.369016529999999
]
] | [
64,
64,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.256653 | 0 | 0 | 227 | 227 | [
"Gd",
"Ru"
] |
mp-1217295 | mp-1217295 | Th2Si3Ru | # generated using pymatgen
data_Th2Si3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79372182
_cell_length_b 7.79372182
_cell_length_c 7.79372182
_cell_angle_alpha 149.69740095
_cell_angle_beta 148.72777724
_cell_angle_gamma 44.10354342
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Th2Si3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07407200
_cell_length_b 4.20123400
_cell_length_c 14.44714399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.8818260980987116,
1.0187007238555528,
2.848904869866904
],
[
3.619812578903392,
4.027422123123339,
5.574299930567662
],
[
1.5123974556482778,
1.682701200424743,
5.585306322332926
],
[
0.4570604037899031,
2.6961615987616723,
1.6879308754768698
],
[
... | [
[
3.932453190173891,
0,
-1.0648354548846468
],
[
-0.3066180991843655,
4.034122801095959,
-1.1323452077422742
],
[
0,
0,
7.79372182
]
] | [
90,
90,
14,
14,
14,
44
] | [
1,
1,
1
] | -0.746352 | 0 | 0.008402 | 44 | 44 | [
"Ru",
"Si",
"Th"
] |
mp-1223269 | mp-1223269 | La2GaCoO6 | # generated using pymatgen
data_La2GaCoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50009492
_cell_length_b 5.50009492
_cell_length_c 5.50009480
_cell_angle_alpha 60.63094410
_cell_angle_beta 60.63094410
_cell_angle_gamma 60.63094257
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La2GaCoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55246404
_cell_length_b 5.55246404
_cell_length_c 13.40782690
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.778731091690207,
3.395353477672895,
8.172750686198297
],
[
1.5917127204600516,
1.1309335505963172,
2.722201977631966
],
[
3.185221906075129,
2.263143514134606,
5.447476331915132
],
[
0,
0,
0
],
[
1.407161097237458,
1.3925529408302775,
5... | [
[
4.793216173539119,
0,
2.6974289319151312
],
[
1.5772276386111392,
4.526287028269212,
2.697428931915131
],
[
0,
0,
5.5000948
]
] | [
57,
57,
31,
27,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.832549 | 1.8573 | 0.035164 | 148 | 148 | [
"Co",
"Ga",
"La",
"O"
] |
mp-1217697 | mp-1217697 | Tb2Si3Ge | # generated using pymatgen
data_Tb2Si3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96826800
_cell_length_b 4.00145700
_cell_length_c 8.12957222
_cell_angle_alpha 75.75285750
_cell_angle_beta 75.87349538
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tb2Si3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96826800
_cell_length_b 4.00145700
_cell_length_c 15.25126200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.231760826924342,
2.4399210056335923,
0.646661722505941
],
[
0.3762969439614781,
1.4387381201294673,
5.559950410534035
],
[
1.7236129690385225,
0.8186598447746959,
2.78378285085933
],
[
1.8908244996305812,
3.0668616023593565,
3.4481864041026054
],
[... | [
[
3.848264475669551,
0,
-0.9685099096672972
],
[
-0.2478436929512631,
3.870457626053452,
-0.984778854178928
],
[
0,
0,
8.12957246554271
]
] | [
65,
65,
14,
14,
14,
32
] | [
1,
1,
1
] | -0.498757 | 0 | 0.06802 | 44 | 44 | [
"Ge",
"Si",
"Tb"
] |
mp-752649 | mp-752649 | SrNiO3 | # generated using pymatgen
data_SrNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85392742
_cell_length_b 3.85392742
_cell_length_c 3.83932607
_cell_angle_alpha 89.99210117
_cell_angle_beta 89.99210117
_cell_angle_gamma 90.22416771
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43960400
_cell_length_b 5.46092800
_cell_length_c 3.83932607
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.01119255
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.0002656905488389812,
1.9197151768486345,
1.9272407443309922
],
[
1.919667645992575,
0.033447979755741625,
0.03331445490560868
],
[
1.8478656191228164,
1.8996440766564577,
3.8493582658495917
],
[
1.9922550847473104,
3.8421512056050413,
1.914416411561365... | [
[
3.8393260335157624,
0,
-0.0005292917576669553
],
[
0.0005333834190330123,
3.8538978863626747,
0.015078316195663516
],
[
0,
0,
3.8539274199999998
]
] | [
38,
28,
8,
8,
8
] | [
1,
1,
1
] | -1.740555 | 0 | 0.069942 | 5 | 5 | [
"Ni",
"O",
"Sr"
] |
mp-567624 | mp-567624 | CrBr2 | # generated using pymatgen
data_CrBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16836999
_cell_length_b 4.16836999
_cell_length_c 6.50667075
_cell_angle_alpha 84.24048873
_cell_angle_beta 84.24048873
_cell_angle_gamma 52.11508967
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CrBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48933801
_cell_length_b 3.66211000
_cell_length_c 6.50667075
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.41378210
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
0,
0,
0
],
[
1.831055002104177,
1.0849175753344762,
1.3955805414356073
],
[
9.911590041569312e-16,
2.6363138353919777,
4.692780824705155
]
] | [
[
3.6621100042083516,
0,
2.242395647389629e-16
],
[
-1.831055002104175,
3.7212314107264532,
-0.4183093838592369
],
[
0,
0,
6.50667075
]
] | [
24,
35,
35
] | [
1,
1,
1
] | -1.004895 | 0 | 0.077227 | 12 | 12 | [
"Br",
"Cr"
] |
mp-1209810 | mp-1209810 | NiTeO3 | # generated using pymatgen
data_NiTeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26689000
_cell_length_b 5.99931700
_cell_length_c 7.58228900
_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_NiTeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26689000
_cell_length_b 5.99931700
_cell_length_c 7.58228900
_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
],
[
2.633445,
2.9996585,
3.449281085270376e-16
],
[
0,
0,
3.7911445
],
[
2.633445,
2.9996585,
3.7911445000000006
],
[
2.7115213773599995,
5.912560876863,
1.8955722500000005
],
[
2.55536862264,
0.086756123137,
5.68... | [
[
5.26689,
0,
3.2250399899806016e-16
],
[
-3.6735221805601504e-16,
5.999317,
3.6735221805601504e-16
],
[
0,
0,
7.582289
]
] | [
28,
28,
28,
28,
52,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.372127 | 2.5735 | 0.046346 | 62 | 62 | [
"Ni",
"O",
"Te"
] |
mp-1018177 | mp-1018177 | EuC2 | # generated using pymatgen
data_EuC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28720135
_cell_length_b 4.28720135
_cell_length_c 4.28720135
_cell_angle_alpha 125.57682418
_cell_angle_beta 125.57682418
_cell_angle_gamma 80.58477842
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_EuC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92088400
_cell_length_b 3.92088400
_cell_length_c 6.54016200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu... | [
[
0,
0,
0
],
[
1.5326904559802255,
2.009415850137443,
-1.3063912872595669
],
[
1.0323444810277094,
1.3534431266829499,
2.0077262210743805
]
] | [
[
3.4869358833070017,
0,
-1.7929332078799025
],
[
-0.9219009462990666,
3.362858976820393,
-1.7929332083052842
],
[
0,
0,
4.287201350000001
]
] | [
63,
6,
6
] | [
1,
1,
1
] | -0.006008 | 0 | 0.041872 | 139 | 139 | [
"C",
"Eu"
] |
mp-978625 | mp-978625 | Sm2MgTl | # generated using pymatgen
data_Sm2MgTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44979641
_cell_length_b 5.44979641
_cell_length_c 5.44979641
_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_Sm2MgTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70717600
_cell_length_b 7.70717600
_cell_length_c 7.70717600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.719662136513235,
3.337305101637897,
8.174694615000002
],
[
1.5732207121710782,
1.1124350338792994,
2.724898205000001
],
[
3.1464414243421572,
2.2248700677585984,
5.449796410000001
],
[
0,
0,
0
]
] | [
[
4.719662136513234,
0,
2.7248982050000006
],
[
1.5732207121710782,
4.449740135517196,
2.7248982050000006
],
[
0,
0,
5.44979641
]
] | [
62,
62,
12,
81
] | [
1,
1,
1
] | -0.25761 | 0 | 0.004539 | 225 | 225 | [
"Sm",
"Mg",
"Tl"
] |
mp-568728 | mp-568728 | Er2CoSi2 | # generated using pymatgen
data_Er2CoSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53542161
_cell_length_b 5.53542161
_cell_length_c 9.90368013
_cell_angle_alpha 63.37385559
_cell_angle_beta 63.37385559
_cell_angle_gamma 43.62683352
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Er2CoSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.27815800
_cell_length_b 4.11376200
_cell_length_c 9.90368013
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.86393086
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.312766356339627,
3.461311814281644,
4.341605142172924
],
[
2.182873313661984,
3.772916243227851,
8.629716822681367
],
[
0.6427204412486591,
1.6733885934929127,
6.208591438539696
],
[
3.772613483926301,
1.3617841645467046,
1.920479758031252
],
[
... | [
[
4.002925643955709,
0,
0.948485145696579
],
[
1.9525611536325773,
5.134700407774557,
0.6806240255675756
],
[
0,
0,
8.921087409448464
]
] | [
68,
68,
68,
68,
27,
27,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.752967 | 0 | 0.001665 | 12 | 12 | [
"Co",
"Er",
"Si"
] |
mp-29577 | mp-29577 | CsBrO4 | # generated using pymatgen
data_CsBrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.64300606
_cell_length_b 8.64300606
_cell_length_c 8.64300606
_cell_angle_alpha 140.27635094
_cell_angle_beta 140.27635094
_cell_angle_gamma 57.43393866
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsBrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87297400
_cell_length_b 5.87297400
_cell_length_c 15.15989999
_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
],
[
3.9625120643120253,
1.3690963667623977,
2.326142657664631
],
[
2.4014056984191394,
2.738192733524795,
6.647645687699926
],
[
0.8402993325262547,
4.107289100287193,
2.3261426577352218
],
[
2.530582592071704,
4.345692588824263,
... | [
[
5.52361843020491,
0,
-1.995360372370664
],
[
-0.7208070333666301,
5.476385467049591,
-1.9953603722294815
],
[
0,
0,
8.64300606
]
] | [
55,
55,
35,
35,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.857793 | 3.1454 | 0.026782 | 141 | 141 | [
"Br",
"Cs",
"O"
] |
mp-504751 | mp-504751 | AsHPbO4 | # generated using pymatgen
data_AsHPbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79012200
_cell_length_b 4.97294500
_cell_length_c 5.93595298
_cell_angle_alpha 84.89816231
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AsHPbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97294500
_cell_length_b 6.79012200
_cell_length_c 5.93595298
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.10183769
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0905759995480127,
4.4343270022195584,
5.3773284759480005
],
[
2.3545069998493378,
1.4781090007398525,
1.4127935240520002
],
[
2.222541499698675,
2.956218001479705,
3.3950610000000006
],
[
1.9586104993973503,
5.91243600295941,
3.3950610000000006
],
... | [
[
4.972945,
0,
3.045050588292917e-16
],
[
-0.5278620006026498,
5.91243600295941,
3.6347229084230963e-16
],
[
0,
0,
6.790122
]
] | [
33,
33,
1,
1,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.643446 | 3.1424 | 0.004743 | 13 | 13 | [
"As",
"H",
"O",
"Pb"
] |
mp-1111200 | mp-1111200 | K2TlAsI6 | # generated using pymatgen
data_K2TlAsI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.68891116
_cell_length_b 8.68891116
_cell_length_c 8.68891116
_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_K2TlAsI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.28797600
_cell_length_b 12.28797600
_cell_length_c 12.28797600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.5082725985953718,
1.7736165635311913,
4.344455580000002
],
[
7.524817795786116,
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[
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],
[
0,
0,
0
],
[
3.682304704184316,
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... | [
[
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0,
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[
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[
0,
0,
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] | [
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19,
81,
33,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.96539 | 0.8538 | 0.073433 | 225 | 225 | [
"As",
"I",
"K",
"Tl"
] |
mp-555792 | mp-555792 | Na(OsO3)2 | # generated using pymatgen
data_Na(OsO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20794247
_cell_length_b 7.20794247
_cell_length_c 7.20794247
_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_Na(OsO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.19357000
_cell_length_b 10.19357000
_cell_length_c 10.19357000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
6.242261288036754,
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],
[
3.1211306440183764,
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],
[
3.121130644018377,
2.20697264335453,
9.0099280875
],
[
4.161507525357836,
5.149602834493904,
7.207942470000... | [
[
6.242261288036754,
0,
3.603971235000001
],
[
2.080753762678918,
5.885260382278747,
3.6039712350000004
],
[
0,
0,
7.207942469999999
]
] | [
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11,
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76,
76,
76,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.544653 | 0 | 0.022907 | 227 | 227 | [
"Na",
"O",
"Os"
] |
mp-1188123 | mp-1188123 | Yb2In5Au3 | # generated using pymatgen
data_Yb2In5Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82049700
_cell_length_b 8.23548600
_cell_length_c 15.17508973
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.23161063
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Yb2In5Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82049700
_cell_length_b 30.10875601
_cell_length_c 8.23548600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.126633184532531,
2.346446435634,
9.465415967736329
],
[
0.6634733006586581,
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],
[
1.9911134914627653,
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],
[
1.7989929937284237,
5.741731426284,
14.177590333053622
],
[
0.4599483... | [
[
3.7901064851911896,
0,
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],
[
-5.042780784661419e-16,
8.235486,
5.042780784661419e-16
],
[
0,
0,
15.17508973
]
] | [
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70,
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70,
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49,
49,
49,
49,
49,
49,
49,
49,
49,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.475255 | 0 | 0.035629 | 36 | 36 | [
"Au",
"In",
"Yb"
] |
mp-1206148 | mp-1206148 | Rb3DyF6 | # generated using pymatgen
data_Rb3DyF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00893762
_cell_length_b 7.00893762
_cell_length_c 7.00893762
_cell_angle_alpha 117.85999989
_cell_angle_beta 117.85999989
_cell_angle_gamma 93.74836031
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Rb3DyF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23441400
_cell_length_b 7.23441400
_cell_length_c 9.58265800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.13804029731139955,
4.330340807079277,
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],
[
2.1115288739597418,
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[
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[
0,
0,
0
],
[
0.38149635080367883,
5.77378774277236... | [
[
6.196546324567825,
0,
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],
[
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],
[
0,
0,
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]
] | [
37,
37,
37,
66,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.500648 | 5.1665 | 0.036831 | 139 | 139 | [
"Dy",
"F",
"Rb"
] |
mp-30885 | mp-30885 | YZn5 | # generated using pymatgen
data_YZn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31595965
_cell_length_b 5.31595965
_cell_length_c 4.22825900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999563
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YZn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31595965
_cell_length_b 5.31595965
_cell_length_c 4.22825900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
0,
0,
0
],
[
2.114129500000002,
4.603756305119503,
-3.511325741278881e-7
],
[
1.1750531524845411e-15,
3.069170870079669,
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],
[
4.228259000000001,
1.5345854350398345,
2.657979707955809
],
[
2.114129500000001,
2.3018781525... | [
[
4.228259,
0,
2.5890619251579945e-16
],
[
1.7625797287268114e-15,
4.603756305119503,
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],
[
0,
0,
5.31595965
]
] | [
39,
30,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.295677 | 0 | 0.00983 | 191 | 191 | [
"Y",
"Zn"
] |
mp-567997 | mp-567997 | Sm3(CoGe2)2 | # generated using pymatgen
data_Sm3(CoGe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85940680
_cell_length_b 5.85940680
_cell_length_c 8.15062386
_cell_angle_alpha 73.49893543
_cell_angle_beta 73.49893543
_cell_angle_gamma 41.88598795
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sm3(CoGe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.94462799
_cell_length_b 4.18876000
_cell_length_c 8.15062386
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.70551125
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
-3.0623099916534687e-16,
3.9720610423945497,
1.2401322547873992
],
[
0,
0,
0
],
[
2.094379998418879,
1.2410416541431604,
5.24622577744937
],
[
2.094379998418879,
2.033506247454644,
2.38771599195771
],
[
-7.337434102785625e-16,
3.1795964490830... | [
[
4.188759996837758,
0,
2.564875761261919e-16
],
[
-2.0943799984188796,
5.21310269653771,
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],
[
0,
0,
8.15062386
]
] | [
62,
62,
62,
27,
27,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.699372 | 0 | 0.022177 | 12 | 12 | [
"Co",
"Ge",
"Sm"
] |
mp-22625 | mp-22625 | Cr2CuTe4 | # generated using pymatgen
data_Cr2CuTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91707582
_cell_length_b 7.91707582
_cell_length_c 7.91707582
_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_Cr2CuTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.19643600
_cell_length_b 11.19643600
_cell_length_c 11.19643600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
7.999120247775435,
5.656232170728626,
13.854882685
],
[
6.856388783807517,
2.4240995017408395,
11.87561373
],
[
7.999120247775435,
5.656232170728626,
9.896344775
],
[
4.5709258558716765,
5.656232170728627,
11.875613730000001
],
[
2.28546292793583... | [
[
6.856388783807517,
0,
3.9585379099999995
],
[
2.2854629279358374,
6.464265337975574,
3.958537910000001
],
[
0,
0,
7.91707582
]
] | [
24,
24,
24,
24,
29,
29,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.457796 | 0 | 0 | 227 | 227 | [
"Cr",
"Cu",
"Te"
] |
mp-2663 | mp-2663 | Nb3Pt | # generated using pymatgen
data_Nb3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20628400
_cell_length_b 5.20628400
_cell_length_c 5.20628400
_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_Nb3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20628400
_cell_length_b 5.20628400
_cell_length_c 5.20628400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
1.301571,
0,
2.603142
],
[
3.904713,
0,
2.6031420000000005
],
[
-1.5939647590130196e-16,
2.603142,
1.3015710000000003
],
[
-1.5939647590130196e-16,
2.603142,
3.904713
],
[
2.6031419999999996,
3.904713,
3.9849118975325493e-16
],
[
... | [
[
5.206284,
0,
3.1879295180260393e-16
],
[
-3.1879295180260393e-16,
5.206284,
3.1879295180260393e-16
],
[
0,
0,
5.206284
]
] | [
41,
41,
41,
41,
41,
41,
78,
78
] | [
1,
1,
1
] | -0.38158 | 0 | 0 | 223 | 223 | [
"Nb",
"Pt"
] |
mp-1183356 | mp-1183356 | Ba3Na | # generated using pymatgen
data_Ba3Na
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85418308
_cell_length_b 7.85418308
_cell_length_c 7.85418308
_cell_angle_alpha 135.38450072
_cell_angle_beta 135.38450072
_cell_angle_gamma 64.93335586
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ba3Na
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96260200
_cell_length_b 5.96260200
_cell_length_c 13.25320800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.905113076847381,
1.3594077392775168,
1.6637993408867362
],
[
0.6826367468082285,
4.0782232178325515,
1.6637993404425577
],
[
2.2938749118278046,
2.7188154785550336,
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],
[
0,
0,
0
]
] | [
[
5.516351241866957,
0,
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],
[
-0.9286014182113477,
5.437630957110068,
-2.263292199779532
],
[
0,
0,
7.85418308
]
] | [
56,
56,
56,
11
] | [
1,
1,
1
] | 0.064511 | 0 | 0.075011 | 139 | 139 | [
"Ba",
"Na"
] |
mp-623751 | mp-623751 | Tb3Ni | # generated using pymatgen
data_Tb3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33576200
_cell_length_b 6.85324100
_cell_length_c 9.62766000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_Tb3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33576200
_cell_length_b 6.85324100
_cell_length_c 9.62766000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
2.0497774010499996,
4.652898325094,
0.6378132196800005
],
[
1.1181035989499999,
1.226277825094,
4.17601678032
],
[
4.28598459895,
2.200342674906,
5.45164321968
],
[
5.21765840105,
5.626963174906,
8.98984678032
],
[
4.28598459895,
2.2003426749... | [
[
6.335762,
0,
3.8795353267297164e-16
],
[
-4.196399827217703e-16,
6.853241,
4.196399827217703e-16
],
[
0,
0,
9.62766
]
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.23716 | 0 | 0 | 62 | 62 | [
"Ni",
"Tb"
] |
mp-1224395 | mp-1224395 | Hf(AlFe)6 | # generated using pymatgen
data_Hf(AlFe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48248296
_cell_length_b 6.48248296
_cell_length_c 6.48248296
_cell_angle_alpha 135.09165044
_cell_angle_beta 99.10092126
_cell_angle_gamma 97.67704175
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Hf(AlFe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95189600
_cell_length_b 8.41138601
_cell_length_c 8.53332601
_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
],
[
3.0531596405405708,
3.931310550840421,
5.577279772478919
],
[
3.7786125059656457,
2.059084471384339,
3.8219119843234637
],
[
6.0762705786353,
3.98367858412471,
4.744784994557324
],
[
5.33197109885568,
2.00671643810005,
6.5457... | [
[
4.576469530984766,
0,
1.8913489001850148
],
[
2.2553026155214493,
5.99039502222476,
1.0253598962399892
],
[
0,
0,
6.4824829603773795
]
] | [
72,
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.387344 | 0 | 0 | 71 | 71 | [
"Al",
"Fe",
"Hf"
] |
mp-1111040 | mp-1111040 | Rb2HgBiI6 | # generated using pymatgen
data_Rb2HgBiI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.80678303
_cell_length_b 8.80678303
_cell_length_c 8.80678303
_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_Rb2HgBiI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.45467200
_cell_length_b 12.45467200
_cell_length_c 12.45467200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.542299276532564,
1.7976770582418298,
4.403391515000002
],
[
7.6268978295976915,
5.393031174725489,
13.210174545000001
],
[
5.084598553065128,
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],
[
0,
0,
0
],
[
3.8057610017866104,
5.403903525573736,
6.5917... | [
[
7.6268978295976915,
0,
4.403391515000001
],
[
2.5422992765325643,
7.190708232967319,
4.403391515000001
],
[
0,
0,
8.80678303
]
] | [
37,
37,
80,
83,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.026201 | 0 | 0.057154 | 225 | 225 | [
"Bi",
"Hg",
"I",
"Rb"
] |
mp-5025 | mp-5025 | Zr2CS | # generated using pymatgen
data_Zr2CS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43299845
_cell_length_b 3.43299845
_cell_length_c 12.25626300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000869
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zr2CS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43299845
_cell_length_b 3.43299845
_cell_length_c 12.25626300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.716498999539016,
0.9910213330075167,
7.362496515519
],
[
-4.971207889440029e-16,
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],
[
-4.971207889440029e-16,
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],
[
1.716498999539016,
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11.021897984481
],... | [
[
3.432997999078032,
0,
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],
[
-1.7164989995390163,
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],
[
0,
0,
12.256263
]
] | [
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40,
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40,
6,
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16,
16
] | [
1,
1,
1
] | -1.463177 | 0 | 0 | 194 | 194 | [
"Zr",
"C",
"S"
] |
mp-1219564 | mp-1219564 | RbCoCuS2 | # generated using pymatgen
data_RbCoCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07985315
_cell_length_b 7.07985315
_cell_length_c 7.07985315
_cell_angle_alpha 147.96330867
_cell_angle_beta 147.96330867
_cell_angle_gamma 45.93953277
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_RbCoCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90730200
_cell_length_b 3.90730200
_cell_length_c 13.03699600
_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
],
[
2.7393103299118193,
0.9357041084765089,
2.4617256157643457
],
[
0.7067415757922805,
2.8071123254295265,
2.4617256159267926
],
[
2.2729538080681215,
2.4686943491086106,
0.8373103606846045
],
[
1.1730980976359782,
1.274122084797424... | [
[
3.7555947069715883,
0,
-1.078200959316878
],
[
-0.30954280126748873,
3.7428164339060355,
-1.0782009589919834
],
[
0,
0,
7.07985315
]
] | [
37,
27,
29,
16,
16
] | [
1,
1,
1
] | -0.713856 | 0 | 0.065646 | 119 | 119 | [
"Co",
"Cu",
"Rb",
"S"
] |
mp-1226385 | mp-1226385 | CrFeGe2 | # generated using pymatgen
data_CrFeGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71023000
_cell_length_b 4.72646600
_cell_length_c 4.73886943
_cell_angle_alpha 89.91324990
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CrFeGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72646600
_cell_length_b 4.71023000
_cell_length_c 4.73886943
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.08675010
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.99922011158,
2.981905075639269,
4.225928152454577
],
[
0.64410511158,
1.7445555068327532,
0.5200974982125324
],
[
1.71859335872,
4.073500053003512,
1.8276373538521873
],
[
4.07370835872,
0.6529605294685098,
2.9183882968149213
],
[
1.61372008777... | [
[
4.71023,
0,
2.884184046373919e-16
],
[
-2.894122411810248e-16,
4.726460582472022,
0.0071562206671081565
],
[
0,
0,
4.73886943
]
] | [
24,
24,
26,
26,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.029822 | 0 | 0.068566 | 4 | 4 | [
"Cr",
"Fe",
"Ge"
] |
mp-1022721 | mp-1022721 | AlCu | # generated using pymatgen
data_AlCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.99750900
_cell_length_b 2.99750900
_cell_length_c 2.99750900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al... | # generated using pymatgen
data_AlCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.99750900
_cell_length_b 2.99750900
_cell_length_c 2.99750900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al... | [
[
0,
0,
0
],
[
1.4987545,
1.4987545,
1.4987545000000002
]
] | [
[
2.997509,
0,
1.8354449011326919e-16
],
[
-1.8354449011326919e-16,
2.997509,
1.8354449011326919e-16
],
[
0,
0,
2.997509
]
] | [
13,
29
] | [
1,
1,
1
] | -0.139367 | 0 | 0.074061 | 221 | 221 | [
"Al",
"Cu"
] |
mp-2025 | mp-2025 | HfBe5 | # generated using pymatgen
data_HfBe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52589298
_cell_length_b 4.52589298
_cell_length_c 3.43719900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998508
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HfBe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52589298
_cell_length_b 4.52589298
_cell_length_c 3.43719900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.0004149258966178e-15,
2.6130259231785726,
-6.804400618898971e-7
],
[
3.4371990000000006,
1.3065129615892863,
2.2629461497799697
],
[
1.7185995000000003,
1.9597694423839294,
1.1314727346699545
],
[
1.7185995000000007,
1.95976944... | [
[
3.437199,
0,
2.1046773766912417e-16
],
[
1.5006223888449267e-15,
3.9195388847678587,
-2.262947510660092
],
[
0,
0,
4.52589298
]
] | [
72,
4,
4,
4,
4,
4
] | [
1,
1,
1
] | -0.229371 | 0 | 0 | 191 | 191 | [
"Hf",
"Be"
] |
mp-7973 | mp-7973 | RbNdO2 | # generated using pymatgen
data_RbNdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94810999
_cell_length_b 6.94810999
_cell_length_c 6.94811056
_cell_angle_alpha 30.64228749
_cell_angle_beta 30.64228749
_cell_angle_gamma 30.64228715
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbNdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67178410
_cell_length_b 3.67178410
_cell_length_c 19.85044381
_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
],
[
2.58951675895238,
1.569913856538199,
4.444247604129177
],
[
4.0036777561838655,
2.4272595127322747,
6.2305409073769615
],
[
1.175355761720896,
0.712568200344123,
2.6579543008813915
]
] | [
[
3.5412887482357154,
0,
0.9701923241291786
],
[
1.637744769669045,
3.139827713076398,
0.9701923241291784
],
[
0,
0,
6.94811056
]
] | [
37,
60,
8,
8
] | [
1,
1,
1
] | -2.901606 | 3.4692 | 0 | 166 | 166 | [
"Rb",
"Nd",
"O"
] |
mp-1222888 | mp-1222888 | LaCuSi | # generated using pymatgen
data_LaCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18611394
_cell_length_b 4.18611394
_cell_length_c 4.22083600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999908
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18611394
_cell_length_b 4.18611394
_cell_length_c 4.22083600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.093056999105622,
1.208426999457343,
4.220836000000001
],
[
5.318792812263507e-16,
2.4168539989146858,
2.1104180000000006
],
[
0,
0,
2.110418
]
] | [
[
4.186113998211243,
0,
1.185829584342725e-15
],
[
-2.0930569991056207,
3.6252809983720296,
2.5632555187435577e-16
],
[
0,
0,
4.220836
]
] | [
57,
29,
14
] | [
1,
1,
1
] | -0.578384 | 0 | 0.013769 | 187 | 187 | [
"Cu",
"La",
"Si"
] |
mp-1018028 | mp-1018028 | TiS | # generated using pymatgen
data_TiS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27388115
_cell_length_b 3.27388115
_cell_length_c 3.21907700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998283
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | # generated using pymatgen
data_TiS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27388115
_cell_length_b 3.27388115
_cell_length_c 3.21907700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | [
[
3.2190770000000004,
0.9450882451392775,
1.636940291782564
],
[
1.6095385,
0,
9.855580860647161e-17
]
] | [
[
3.219077,
0,
1.9711161721294322e-16
],
[
1.0855005819192107e-15,
2.835264735417831,
-1.6369414246523095
],
[
0,
0,
3.2738811500000002
]
] | [
22,
16
] | [
1,
1,
1
] | -1.719833 | 0 | 0 | 187 | 187 | [
"Ti",
"S"
] |
mp-999136 | mp-999136 | TaInSe2 | # generated using pymatgen
data_TaInSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44314385
_cell_length_b 3.44314385
_cell_length_c 9.48618400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999712
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaInSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44314385
_cell_length_b 3.44314385
_cell_length_c 9.48618400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7215719999420651,
0.9939499999054445,
4.743092000000001
],
[
2.060781175764368e-17,
1.9878999998108897,
4.656756075226595e-16
],
[
2.060781175764368e-17,
1.9878999998108897,
3.059237422896001
],
[
2.060781175764368e-17,
1.9878999998108897,
6.4269465771... | [
[
3.443143999884129,
0,
9.753633130773392e-16
],
[
-1.7215719999420638,
2.981849999716334,
2.108317547453197e-16
],
[
0,
0,
9.486184
]
] | [
73,
49,
34,
34
] | [
1,
1,
1
] | -0.875735 | 0 | 0 | 187 | 187 | [
"In",
"Se",
"Ta"
] |
mp-1218120 | mp-1218120 | Ta3C2 | # generated using pymatgen
data_Ta3C2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13766063
_cell_length_b 3.13766063
_cell_length_c 30.32656900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001336
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ta3C2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13766063
_cell_length_b 3.13766063
_cell_length_c 30.32656900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
3.7751422888270003
],
[
3.541178460907089e-16,
1.8115293312940315,
24.050697831433
],
[
1.5688299981961547,
0.9057646656470155,
13.926961261577
],
[
1.5688299981961547,
0.9057646656470155,
6.2758711685670034
],
[
0,
0,
26.5514267111... | [
[
3.1376599963923084,
0,
8.888267378577321e-16
],
[
-1.5688299981961544,
2.7172939969410472,
1.9212630236700838e-16
],
[
0,
0,
30.326569
]
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.587031 | 0 | 0.002074 | 164 | 164 | [
"C",
"Ta"
] |
mp-975646 | mp-975646 | PrZnSbO | # generated using pymatgen
data_PrZnSbO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20950300
_cell_length_b 4.20950300
_cell_length_c 9.66900500
_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_PrZnSbO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20950300
_cell_length_b 4.20950300
_cell_length_c 9.66900500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1047515,
0,
1.1384189796950002
],
[
-1.288788593737795e-16,
2.1047515,
8.530586020305
],
[
0,
0,
4.8345025
],
[
2.1047515,
2.1047515,
4.8345025
],
[
2.1047515,
0,
6.58795721874
],
[
-1.288788593737795e-16,
2.1047515,
3.0... | [
[
4.209503,
0,
2.57757718747559e-16
],
[
-2.57757718747559e-16,
4.209503,
2.57757718747559e-16
],
[
0,
0,
9.669005
]
] | [
59,
59,
30,
30,
51,
51,
8,
8
] | [
1,
1,
1
] | -1.865872 | 0.1208 | 0 | 129 | 129 | [
"Pr",
"Zn",
"Sb",
"O"
] |
mp-1222036 | mp-1222036 | Mn4CoNi3Ge4 | # generated using pymatgen
data_Mn4CoNi3Ge4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69018300
_cell_length_b 5.95375700
_cell_length_c 7.09694668
_cell_angle_alpha 89.77715214
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Mn4CoNi3Ge4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95375700
_cell_length_b 3.69018300
_cell_length_c 7.09694668
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.22284786
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-1.9415575486264954e-16,
3.1708041044622552,
4.839739683526522
],
[
-1.1914540610957145e-17,
0.1945792145009077,
5.835568294369566
],
[
1.8450914999999999,
2.7890759079950804,
2.282161879522824
],
[
1.8450914999999997,
5.753953022947593,
1.28839692525724... | [
[
3.690183,
0,
2.2595853996089887e-16
],
[
-3.6455971516299932e-16,
5.953711966859669,
0.023156656083643184
],
[
0,
0,
7.09694668
]
] | [
25,
25,
25,
25,
27,
28,
28,
28,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.240449 | 0 | 0.007881 | 6 | 6 | [
"Co",
"Ge",
"Mn",
"Ni"
] |
mp-29055 | mp-29055 | KSb2 | # generated using pymatgen
data_KSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50476209
_cell_length_b 7.50476209
_cell_length_c 7.18469364
_cell_angle_alpha 86.58668639
_cell_angle_beta 86.58668639
_cell_angle_gamma 33.32877442
_symmetry_Int_Tables_number 1
_chemical_formula_structural KS... | # generated using pymatgen
data_KSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.37913800
_cell_length_b 4.30420800
_cell_length_c 7.18469364
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.56314354
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
1.4606700751935624,
2.6559944646746376,
4.879684388896838
],
[
2.5347193680653297,
4.51481053728178,
0.9630163225506992
],
[
2.810027169066962,
0.918780903290672,
1.8827415921405193
],
[
1.1853622741919307,
6.252024098665745,
3.9599591193070203
],
[
... | [
[
4.123435231104639,
0,
-1.2342967227097705
],
[
-0.1280457878457471,
7.170805001956419,
-0.4277646558426902
],
[
0,
0,
7.50476209
]
] | [
19,
19,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.427343 | 0.2725 | 0 | 12 | 12 | [
"K",
"Sb"
] |
mp-1079842 | mp-1079842 | HfGaRh | # generated using pymatgen
data_HfGaRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26666209
_cell_length_b 7.26666209
_cell_length_c 3.31377000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000085
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HfGaRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26666209
_cell_length_b 7.26666209
_cell_length_c 3.31377000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6568850000000015,
3.8031741713382656,
2.1957637068254816
],
[
1.656885,
2.6369286651106323e-17,
2.87513478919149
],
[
1.6568850000000008,
2.4899397454175047,
-1.437567357656744
],
[
6.5204560992727345e-16,
1.7031054192916144,
0.9832884059744287
],
... | [
[
3.31377,
0,
2.0290989118052623e-16
],
[
2.409361896047272e-15,
6.293113916755771,
-3.6333309516397745
],
[
0,
0,
7.26666209
]
] | [
72,
72,
72,
31,
31,
31,
45,
45,
45
] | [
1,
1,
1
] | -0.820571 | 0 | 0 | 189 | 189 | [
"Ga",
"Hf",
"Rh"
] |
mp-1248912 | mp-1248912 | ZnCr(SiO3)2 | # generated using pymatgen
data_ZnCr(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35195609
_cell_length_b 6.94484232
_cell_length_c 6.94527085
_cell_angle_alpha 87.99761420
_cell_angle_beta 74.75962352
_cell_angle_gamma 74.76264854
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_ZnCr(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.99191213
_cell_length_b 9.64867536
_cell_length_c 5.35195609
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.43148664
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.313371443462955,
1.616299517825531,
6.3825638451945315
],
[
2.675497790571623,
5.079535419993831,
2.212035462023537
],
[
5.514453192104244,
6.019272005371487,
1.9748676924220427
],
[
1.4749566850346383,
0.6777883351878408,
6.6188043961520835
],
[
... | [
[
5.163735766039095,
0,
1.4068642179744015
],
[
1.8256484899625,
6.696189835880664,
0.2426605089607973
],
[
0,
0,
6.94527085
]
] | [
30,
30,
24,
24,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.683467 | 0.102 | 0.073875 | 15 | 15 | [
"Cr",
"O",
"Si",
"Zn"
] |
mp-1227809 | mp-1227809 | BaSr2UO6 | # generated using pymatgen
data_BaSr2UO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31874100
_cell_length_b 6.18981146
_cell_length_c 8.84791714
_cell_angle_alpha 89.78031648
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaSr2UO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18981146
_cell_length_b 6.31874100
_cell_length_c 10.77865621
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.82823886
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.0528297108330675,
2.916073696536001,
6.654181685051656
],
[
6.147712691608917,
0.2432968034640006,
2.2420895758055757
],
[
6.185160775676305,
3.108738428367,
4.448089686319817
],
[
3.090277794900455,
0.050632071633001006,
0.012264655565898664
],
[
... | [
[
6.189765961551699,
0,
0.023732921507838678
],
[
-3.869112970145573e-16,
6.318741,
3.869112970145573e-16
],
[
0,
0,
8.84791714
]
] | [
56,
56,
38,
38,
38,
38,
92,
92,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.510928 | 2.2417 | 0.011262 | 7 | 7 | [
"Ba",
"O",
"Sr",
"U"
] |
mp-979286 | mp-979286 | Xe | # generated using pymatgen
data_Xe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69748932
_cell_length_b 4.69748932
_cell_length_c 4.69748937
_cell_angle_alpha 81.29363801
_cell_angle_beta 81.29363801
_cell_angle_gamma 81.29362496
_symmetry_Int_Tables_number 1
_chemical_formula_structural Xe
_... | # generated using pymatgen
data_Xe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11983642
_cell_length_b 6.11983642
_cell_length_c 9.28657397
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Xe
... | [
[
2.626911892596003,
2.3015283963845645,
3.059806364976133
]
] | [
[
4.643360550160151,
0,
0.7110616799761327
],
[
0.6104632350318552,
4.603056792769129,
0.7110616799761327
],
[
0,
0,
4.69748937
]
] | [
54
] | [
1,
1,
1
] | 0.006008 | 6.396 | 0.006008 | 166 | 166 | [
"Xe"
] |
mp-1102285 | mp-1102285 | AlPS4 | # generated using pymatgen
data_AlPS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75862000
_cell_length_b 5.75862000
_cell_length_c 9.67129400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | # generated using pymatgen
data_AlPS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75862000
_cell_length_b 5.75862000
_cell_length_c 9.67129400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
2.87931,
2.87931,
7.2534705
],
[
2.87931,
2.87931,
2.4178235000000003
],
[
-1.7630688876264827e-16,
2.87931,
7.2534705
],
[
2.87931,
0,
2.4178235
],
[
1.2871206734399998,
1.74626120466,
6.08885327652
],
[
4.471499326559999,
4.... | [
[
5.75862,
0,
3.5261377752529654e-16
],
[
-3.5261377752529654e-16,
5.75862,
3.5261377752529654e-16
],
[
0,
0,
9.671294
]
] | [
13,
13,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.92053 | 2.8618 | 0.003773 | 112 | 112 | [
"Al",
"P",
"S"
] |
mp-27453 | mp-27453 | Li7SbO6 | # generated using pymatgen
data_Li7SbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88613624
_cell_length_b 5.88613624
_cell_length_c 5.88613705
_cell_angle_alpha 57.13307666
_cell_angle_beta 57.13307666
_cell_angle_gamma 57.13307982
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li7SbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62925405
_cell_length_b 5.62925405
_cell_length_c 14.72256509
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.380180349799184,
3.0331891651812533,
3.7272785213170363
],
[
1.8568770916384665,
3.3519163935039007,
6.137034524881462
],
[
4.448236713191857,
2.308247856144332,
7.15443493419972
],
[
2.675951428861061,
0.559047651037014,
5.52999778088733
],
[
... | [
[
4.943961820901585,
0,
2.691791835514122
],
[
1.7391938868569397,
4.627954527699248,
2.691791835514122
],
[
0,
0,
5.88613705
]
] | [
3,
3,
3,
3,
3,
3,
3,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.146407 | 3.5037 | 0.022526 | 146 | 146 | [
"Li",
"O",
"Sb"
] |
mp-1223222 | mp-1223222 | La4C2I5 | # generated using pymatgen
data_La4C2I5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.48236015
_cell_length_b 10.48236015
_cell_length_c 9.03188206
_cell_angle_alpha 76.51889462
_cell_angle_beta 76.51889462
_cell_angle_gamma 22.89402434
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La4C2I5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 20.54770399
_cell_length_b 4.16069200
_cell_length_c 9.03188206
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.76003201
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.6899087253063472,
7.1000735487232145,
8.345665642395057
],
[
1.96166906634607,
1.672597453232966,
-0.7945977971630106
],
[
3.0691616003225732,
8.049680094000964,
4.674787768818496
],
[
0.5824161913298429,
0.7229909079552176,
2.876280076413547
],
[
... | [
[
4.077930273652661,
0,
-0.8257376039161406
],
[
-0.42635248200024417,
8.772671001956182,
-2.105554700851818
],
[
0,
0,
10.48236015
]
] | [
57,
57,
57,
57,
6,
6,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.358756 | 0 | 0 | 12 | 12 | [
"C",
"I",
"La"
] |
mp-9675 | mp-9675 | Cs3BP2 | # generated using pymatgen
data_Cs3BP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00097558
_cell_length_b 7.00097558
_cell_length_c 9.91498589
_cell_angle_alpha 75.98825453
_cell_angle_beta 75.98825453
_cell_angle_gamma 89.18465940
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cs3BP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.97107000
_cell_length_b 9.83017800
_cell_length_c 9.91498589
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.87687282
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.11358700447275,
4.463396217306836,
4.173828269144821
],
[
4.35876011359772,
2.321716195027862,
9.131321214144823
],
[
0.9568070082763616,
1.7400149376935838,
0.9055984712048466
],
[
4.779388160903017,
5.747315898643281,
7.442058067084796
],
[
5... | [
[
6.79266934087327,
0,
1.6950817966448213
],
[
-0.32032222280280037,
6.785112412334698,
1.6950817966448213
],
[
0,
0,
9.91498589
]
] | [
55,
55,
55,
55,
55,
55,
5,
5,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.387558 | 1.696 | 0 | 15 | 15 | [
"B",
"Cs",
"P"
] |
mp-756428 | mp-756428 | LaTh4O10 | # generated using pymatgen
data_LaTh4O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91409220
_cell_length_b 6.91409220
_cell_length_c 6.91409220
_cell_angle_alpha 99.58962675
_cell_angle_beta 99.58962675
_cell_angle_gamma 131.82206709
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LaTh4O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.92646399
_cell_length_b 8.92646399
_cell_length_c 5.64403800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.576257245965977,
4.570508116783501e-16,
8.065912423836666
],
[
2.063592359294671,
3.7872789251502237,
2.29848929811567
],
[
5.665179379014815,
2.5246842977475383,
8.071063573578332
],
[
3.6067189245660902,
5.055907789393998,
5.761095829870339
],
[
... | [
[
5.152514491931955,
0,
2.303640447673333
],
[
2.576257246377532,
6.311963222897762,
1.1518202240206687
],
[
0,
0,
6.9140922
]
] | [
57,
90,
90,
90,
90,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -4.126057 | 0 | 0.013865 | 87 | 87 | [
"La",
"O",
"Th"
] |
mp-1226546 | mp-1226546 | CeUO4 | # generated using pymatgen
data_CeUO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63796729
_cell_length_b 6.63796729
_cell_length_c 6.63796686
_cell_angle_alpha 33.84796972
_cell_angle_beta 33.84796972
_cell_angle_gamma 33.84796556
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CeUO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86466017
_cell_length_b 3.86466017
_cell_length_c 18.75517728
_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
],
[
2.6873870924220498,
1.6474214270556051,
4.443996111563098
],
[
3.3291888778342837,
2.0408586122650245,
2.3347527719161985
],
[
0.6970544640324312,
0.42730816974968283,
4.347138883123636
],
[
4.677719720811669,
2.867534684361528,
... | [
[
3.6972890027106393,
0,
1.125012681563098
],
[
1.6774851821334604,
3.2948428541112103,
1.125012681563098
],
[
0,
0,
6.63796686
]
] | [
58,
92,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.906272 | 0 | 0.006856 | 166 | 166 | [
"Ce",
"O",
"U"
] |
mp-823 | mp-823 | TiCo | # generated using pymatgen
data_TiCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97807700
_cell_length_b 2.97807700
_cell_length_c 2.97807700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | # generated using pymatgen
data_TiCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97807700
_cell_length_b 2.97807700
_cell_length_c 2.97807700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | [
[
0,
0,
0
],
[
1.4890385,
1.4890385,
1.4890385000000002
]
] | [
[
2.978077,
0,
1.823546232832176e-16
],
[
-1.823546232832176e-16,
2.978077,
1.823546232832176e-16
],
[
0,
0,
2.978077
]
] | [
22,
27
] | [
1,
1,
1
] | -0.400517 | 0 | 0 | 221 | 221 | [
"Ti",
"Co"
] |
mp-19126 | mp-19126 | NdCrO4 | # generated using pymatgen
data_NdCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16762899
_cell_length_b 6.16762899
_cell_length_c 6.16762899
_cell_angle_alpha 105.84779494
_cell_angle_beta 105.84779494
_cell_angle_gamma 116.98996068
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_NdCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43662200
_cell_length_b 7.43662200
_cell_length_c 6.44607600
_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
],
[
3.602951371827191,
1.217725977640766,
1.3995410126056966
],
[
-1.0575472255059293,
3.653177932922299,
1.3995410126733776
],
[
1.2727020731606307,
2.4354519552815326,
4.483355507639537
],
[
1.0915209434397686,
4.135494838146253,
... | [
[
5.9332006704937506,
0,
-1.6842734824281445
],
[
-3.387796524172489,
4.870903910563065,
-1.684273482292782
],
[
0,
0,
6.167628990000001
]
] | [
60,
60,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.738851 | 0.3342 | 0 | 141 | 141 | [
"Cr",
"Nd",
"O"
] |
mp-1207579 | mp-1207579 | Yb5As3 | # generated using pymatgen
data_Yb5As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.49148772
_cell_length_b 8.49148772
_cell_length_c 6.67274900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999781
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Yb5As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.49148772
_cell_length_b 8.49148772
_cell_length_c 6.67274900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.672749000000001,
4.902562829151624,
-1.873892361372492e-7
],
[
6.6727490000000005,
2.451281414575812,
4.245743766305383
],
[
3.3363745000000007,
2.451281414575812,
4.245743766305383
],
[
3.3363745000000016,
4.902562829151624,
-1.873892361372492e-7
],... | [
[
6.672749,
0,
4.085880352181851e-16
],
[
2.8154697888318986e-15,
7.353844243727436,
-4.245744141083854
],
[
0,
0,
8.49148772
]
] | [
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -1.126194 | 0 | 0 | 193 | 193 | [
"As",
"Yb"
] |
mp-978293 | mp-978293 | Mg3Pb | # generated using pymatgen
data_Mg3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67548741
_cell_length_b 5.67548741
_cell_length_c 5.67548741
_cell_angle_alpha 132.55268788
_cell_angle_beta 132.55268788
_cell_angle_gamma 69.35750474
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56679000
_cell_length_b 4.56679000
_cell_length_c 9.33453200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
1.6867204302374932,
2.051085275574695,
-1.8373374286266195
],
[
2.933800483393209,
1.0255426377873476,
1.00040627635147
],
[
0.4396403770817772,
3.0766279133620427,
1.0004062763952883
],
[
0,
0,
0
]
] | [
[
4.180880536548925,
0,
-1.8373374286704398
],
[
-0.8074396760739387,
4.102170551149389,
-1.8373374285828017
],
[
0,
0,
5.67548741
]
] | [
12,
12,
12,
82
] | [
1,
1,
1
] | -0.036075 | 0 | 0.013335 | 139 | 139 | [
"Mg",
"Pb"
] |
mp-4439 | mp-4439 | Pr(SiNi)2 | # generated using pymatgen
data_Pr(SiNi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61402646
_cell_length_b 5.61402646
_cell_length_c 5.61402646
_cell_angle_alpha 137.49471610
_cell_angle_beta 137.49471610
_cell_angle_gamma 61.67775225
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Pr(SiNi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06995600
_cell_length_b 4.06995600
_cell_length_c 9.64054400
_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
],
[
2.0312897014206484,
2.3657822896854075,
-0.3912866009567969
],
[
1.1880892759433375,
1.3837320031830567,
3.054749508763482
],
[
0.5179527335634059,
2.8121357196513483,
1.3317314538565297
],
[
2.7014262438005803,
0.937378573217116... | [
[
3.7931629989191666,
0,
-1.4752817760030308
],
[
-0.5737840215551812,
3.749514292868465,
-1.4752817761902834
],
[
0,
0,
5.61402646
]
] | [
59,
14,
14,
28,
28
] | [
1,
1,
1
] | -0.76459 | 0 | 0 | 139 | 139 | [
"Ni",
"Pr",
"Si"
] |
mp-23884 | mp-23884 | SrGe(HO2)2 | # generated using pymatgen
data_SrGe(HO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25635919
_cell_length_b 6.25635919
_cell_length_c 6.25635919
_cell_angle_alpha 107.18945705
_cell_angle_beta 107.18945705
_cell_angle_gamma 114.13798022
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_SrGe(HO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42620999
_cell_length_b 7.42620999
_cell_length_c 6.80227399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-0.9433066526644173,
3.762026248843105,
1.2792235928662106
],
[
1.3634305266827995,
2.5080174992287367,
-1.8489560019380706
],
[
3.670167706030016,
1.2540087496143686,
1.279223593257649
],
[
0,
0,
0
],
[
4.263192988582667,
1.4918239849262356,... | [
[
5.976904885377233,
0,
-1.8489560015466315
],
[
-3.250043832011634,
5.0160349984574735,
-1.84895600232951
],
[
0,
0,
6.25635919
]
] | [
38,
38,
32,
32,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.190222 | 4.1368 | 0.005203 | 122 | 122 | [
"Ge",
"H",
"O",
"Sr"
] |
mp-1018650 | mp-1018650 | Ba2ClF3 | # generated using pymatgen
data_Ba2ClF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49765793
_cell_length_b 4.49765793
_cell_length_c 7.50075600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999891
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ba2ClF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49765793
_cell_length_b 4.49765793
_cell_length_c 7.50075600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.404616507430758e-16,
2.5967240023477145,
5.991311363316001
],
[
2.2488290020502313,
1.298362001173857,
1.5094446366840006
],
[
0,
0,
3.750378
],
[
0,
0,
0
],
[
-2.404616507430758e-16,
2.5967240023477145,
1.232126685852002
],
[
... | [
[
4.497658004100462,
0,
1.274082818527447e-15
],
[
-2.2488290020502313,
3.8950860035215715,
2.754021193817105e-16
],
[
0,
0,
7.500756
]
] | [
56,
56,
17,
9,
9,
9
] | [
1,
1,
1
] | -3.822534 | 5.7361 | 0.060831 | 164 | 164 | [
"Ba",
"Cl",
"F"
] |
mp-7349 | mp-7349 | Ba(BRh)2 | # generated using pymatgen
data_Ba(BRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39491900
_cell_length_b 6.39491900
_cell_length_c 6.39491900
_cell_angle_alpha 144.06885167
_cell_angle_beta 144.06885167
_cell_angle_gamma 51.72434753
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ba(BRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94496800
_cell_length_b 3.94496800
_cell_length_c 11.50888400
_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
],
[
2.2945575172564023,
2.5499448002019403,
0.6814672786832817
],
[
1.0635051687991726,
1.1818746990530555,
3.2798364509065636
],
[
2.7158253277743625,
0.932954874813749,
1.9806518646097622
],
[
0.6422373582812131,
2.7988646244412476... | [
[
3.752619312520937,
0,
-1.216807635575398
],
[
-0.3945566264653615,
3.731819499254997,
-1.2168076348347572
],
[
0,
0,
6.394919000000001
]
] | [
56,
5,
5,
45,
45
] | [
1,
1,
1
] | -0.467252 | 0 | 0 | 139 | 139 | [
"Ba",
"B",
"Rh"
] |
mp-1219927 | mp-1219927 | Pr2Al3Ag | # generated using pymatgen
data_Pr2Al3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81636100
_cell_length_b 4.64068472
_cell_length_c 8.07618694
_cell_angle_alpha 90.00339024
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pr2Al3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81636100
_cell_length_b 4.64068472
_cell_length_c 8.07618694
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.8415003831311565e-16,
4.640522287911126,
8.014904840204691
],
[
-1.42093915795488e-16,
2.320569749488903,
4.090653279697773
],
[
1.9081804999999998,
4.64038306736977,
5.365099837241549
],
[
1.9081805,
0.000658977229086398,
2.693868648153337
],
[
... | [
[
3.816361,
0,
2.3368471415203963e-16
],
[
-2.841599839125526e-16,
4.640684711876042,
-0.0002745932613130486
],
[
0,
0,
8.07618694
]
] | [
59,
59,
13,
13,
13,
47
] | [
1,
1,
1
] | -0.424653 | 0 | 0.012664 | 25 | 25 | [
"Ag",
"Al",
"Pr"
] |
mp-555746 | mp-555746 | InAg3(PO4)2 | # generated using pymatgen
data_InAg3(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23515820
_cell_length_b 5.23515820
_cell_length_c 7.45724286
_cell_angle_alpha 86.46118414
_cell_angle_beta 86.46118414
_cell_angle_gamma 64.79572142
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_InAg3(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.84058999
_cell_length_b 5.60994600
_cell_length_c 7.45724286
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.19225742
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
4.971635781122093,
3.1632994579798663,
2.823423504424274
],
[
2.467191068130518,
1.5697980528228823,
5.280096770946787
],
[
0,
0,
3.72862143
],
[
2.5194265102659696,
1.6030338635437402,
1.781155120143784
],
[
4.919400... | [
[
5.225175858726916,
0,
0.32313870768553016
],
[
2.213650990525694,
4.733097510802749,
0.32313870768553016
],
[
0,
0,
7.45724286
]
] | [
49,
47,
47,
47,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.857841 | 1.2465 | 0.009762 | 12 | 12 | [
"Ag",
"In",
"O",
"P"
] |
mp-1210086 | mp-1210086 | NaGa(SO4)2 | # generated using pymatgen
data_NaGa(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75958169
_cell_length_b 4.75958169
_cell_length_c 7.29764616
_cell_angle_alpha 87.61815012
_cell_angle_beta 87.61815012
_cell_angle_gamma 65.72754864
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_NaGa(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99574620
_cell_length_b 5.16551200
_cell_length_c 7.29764616
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.83600128
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
3.64882308
],
[
0,
0,
0
],
[
4.2609998292321265,
2.7561199895021224,
1.8187047855652374
],
[
2.4444842044953523,
1.581152792781492,
5.874549714637827
],
[
4.751881493405179,
3.073634380801977,
3.141764580917103
],
[
1.953602... | [
[
4.755469627079295,
0,
0.19780417010153212
],
[
1.9500144066481826,
4.3372727822836135,
0.19780417010153215
],
[
0,
0,
7.29764616
]
] | [
11,
31,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.123524 | 4.32 | 0 | 12 | 12 | [
"Ga",
"Na",
"O",
"S"
] |
mp-7543 | mp-7543 | LiVS2 | # generated using pymatgen
data_LiVS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48119139
_cell_length_b 3.48119139
_cell_length_c 6.04861900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998836
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiVS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48119139
_cell_length_b 3.48119139
_cell_length_c 6.04861900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
3.0243095
],
[
0,
0,
0
],
[
5.825190700632312e-16,
2.0098666682460893,
1.3897065069640002
],
[
1.7405960012378534,
1.0049333341230449,
4.658912493036
]
] | [
[
3.481192002475707,
0,
9.86141435010359e-16
],
[
-1.740596001237853,
3.014800002369134,
2.1316149464914127e-16
],
[
0,
0,
6.048619
]
] | [
3,
23,
16,
16
] | [
1,
1,
1
] | -1.339138 | 0 | 0.022188 | 164 | 164 | [
"Li",
"V",
"S"
] |
mp-122 | mp-122 | Ba | # generated using pymatgen
data_Ba
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35636759
_cell_length_b 4.35636759
_cell_length_c 4.35636759
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_Ba
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03030000
_cell_length_b 5.03030000
_cell_length_c 5.03030000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba
_... | [
[
0,
0,
0
]
] | [
[
4.107222753103756,
0,
-1.452122530643826
],
[
-2.0536113765518786,
3.556959242400792,
-1.452122529678087
],
[
0,
0,
4.35636759
]
] | [
56
] | [
1,
1,
1
] | 0 | 0 | 0 | 229 | 229 | [
"Ba"
] |
mp-1187474 | mp-1187474 | Ti3Zn | # generated using pymatgen
data_Ti3Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00868100
_cell_length_b 5.00868100
_cell_length_c 5.00868100
_cell_angle_alpha 133.37362498
_cell_angle_beta 133.37362498
_cell_angle_gamma 68.06799874
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti3Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96444000
_cell_length_b 3.96444000
_cell_length_c 8.30144400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
2.561541743455736,
0.8943579827342673,
0.935386068132199
],
[
0.4030961353026944,
2.683073948202802,
0.9353860684743949
],
[
1.482318939379215,
1.7887159654685345,
-1.568954431696703
],
[
0,
0,
0
]
] | [
[
3.6407645475322568,
0,
-1.5689544320388988
],
[
-0.6761266687738264,
3.577431930937069,
-1.5689544313545074
],
[
0,
0,
5.008681
]
] | [
22,
22,
22,
30
] | [
1,
1,
1
] | -0.10633 | 0 | 0.010343 | 139 | 139 | [
"Ti",
"Zn"
] |
mp-867256 | mp-867256 | DyCdAg2 | # generated using pymatgen
data_DyCdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95562494
_cell_length_b 4.95562494
_cell_length_c 4.95562494
_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_DyCdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00831200
_cell_length_b 7.00831200
_cell_length_c 7.00831200
_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
],
[
2.861131393111822,
2.0231254099350844,
4.95562494
],
[
1.4305656965559113,
1.0115627049675415,
2.47781247
],
[
4.291697089667734,
3.034688114902626,
7.433437409999999
]
] | [
[
4.291697089667735,
0,
2.4778124699999995
],
[
1.4305656965559108,
4.046250819870168,
2.4778124699999995
],
[
0,
0,
4.95562494
]
] | [
66,
48,
47,
47
] | [
1,
1,
1
] | -0.286197 | 0 | 0 | 225 | 225 | [
"Ag",
"Cd",
"Dy"
] |
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