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-22142 | mp-22142 | SiSe2 | # generated using pymatgen
data_SiSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03583053
_cell_length_b 7.03583053
_cell_length_c 7.03583053
_cell_angle_alpha 100.20558128
_cell_angle_beta 100.20558128
_cell_angle_gamma 130.21358566
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SiSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.02573600
_cell_length_b 9.02573600
_cell_length_c 5.92316000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
5.372862450475627,
3.191079564704237,
6.011140778605101
],
[
2.6864312252245655,
3.191079564704237,
4.764528021796403
],
[
5.975197941214068,
3.191079564704237,
8.231032369806787
],
[
4.029644151404256,
4.951196084526412,
5.387833153581214
],
[
2... | [
[
5.372862450502123,
0,
2.493225513617397
],
[
2.6864312251980693,
6.382159129408474,
1.2466127567841074
],
[
0,
0,
7.03583053
]
] | [
14,
14,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.761846 | 2.2369 | 0.003797 | 140 | 140 | [
"Se",
"Si"
] |
mp-1111657 | mp-1111657 | K2LiTmCl6 | # generated using pymatgen
data_K2LiTmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29792322
_cell_length_b 7.29792322
_cell_length_c 7.29792322
_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_K2LiTmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.32082199
_cell_length_b 10.32082199
_cell_length_c 10.32082199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.1067289677961094,
1.4896823392507628,
3.648961609999999
],
[
6.320186903388331,
4.469047017752295,
10.94688483
],
[
4.2134579355922215,
2.9793646785015295,
7.2979232199999995
],
[
0,
0,
0
],
[
3.1644754479471797,
4.462849939221012,
5.48... | [
[
6.320186903388332,
0,
3.6489616099999993
],
[
2.106728967796109,
5.958729357003062,
3.648961609999999
],
[
0,
0,
7.29792322
]
] | [
19,
19,
3,
69,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.439874 | 5.064 | 0.015268 | 225 | 225 | [
"Cl",
"K",
"Li",
"Tm"
] |
mp-12004 | mp-12004 | Er2Al3Si2 | # generated using pymatgen
data_Er2Al3Si2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45216541
_cell_length_b 5.45216541
_cell_length_c 6.60111968
_cell_angle_alpha 79.82301783
_cell_angle_beta 79.82301783
_cell_angle_gamma 43.14699713
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Er2Al3Si2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.14044600
_cell_length_b 4.00946200
_cell_length_c 6.60111968
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.95275115
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-8.594902370468373e-16,
3.7889217283442673,
3.737365191570884
],
[
2.004731000006409,
1.1889431036664257,
1.9004149896827442
],
[
2.0047310000064087,
1.9390575552021172,
5.345921809432973
],
[
0,
0,
0
],
[
-2.1241425257091984e-16,
3.038807276... | [
[
4.009462000012818,
0,
2.4550874023093213e-16
],
[
-2.0047310000064096,
4.977864832010694,
-0.9633394987463726
],
[
0,
0,
6.60111968
]
] | [
68,
68,
13,
13,
13,
14,
14
] | [
1,
1,
1
] | -0.516424 | 0 | 0 | 12 | 12 | [
"Er",
"Al",
"Si"
] |
mp-1245913 | mp-1245913 | Mg(InN)2 | # generated using pymatgen
data_Mg(InN)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34034114
_cell_length_b 3.34025056
_cell_length_c 8.00700564
_cell_angle_alpha 90.00000284
_cell_angle_beta 102.00886136
_cell_angle_gamma 119.99909775
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Mg(InN)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34029598
_cell_length_b 3.34029598
_cell_length_c 23.31748143
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
-0.0000018716739004351206,
2.464251120927504,
1.9284859451946688
],
[
1.6701269220006392,
0.34386825862283715,
5.383518401251566
],
[
0.0000015427363176708194,
1.557531838225735,
6.274982903131586
],
[
1.6701235075904208,
1.25058... | [
[
3.340250559999996,
0,
1.6556737103240863e-7
],
[
-1.6701255096732568,
2.808119379550341,
-0.6950014591211364
],
[
0,
0,
8.00700564
]
] | [
12,
49,
49,
7,
7
] | [
1,
1,
1
] | -0.299264 | 0.9213 | 0.041294 | 166 | 166 | [
"In",
"Mg",
"N"
] |
mp-1078908 | mp-1078908 | Ca2CdP2 | # generated using pymatgen
data_Ca2CdP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.33351010
_cell_length_b 8.33351010
_cell_length_c 7.08801200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.71882115
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca2CdP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21267000
_cell_length_b 16.12584800
_cell_length_c 7.08801200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2181600814827995,
6.56555463548,
4.663043702528346
],
[
2.8577260278048464,
3.0215486354799994,
2.605693671384546
],
[
1.8946308231551592,
1.912855974464,
7.252533113526194
],
[
2.1812552861324854,
5.456861974463999,
0.01620426038669649
],
[
0.... | [
[
4.0758861092876435,
0,
-1.0647727260871092
],
[
1.1398392638379794e-15,
7.088012,
4.340155604059015e-16
],
[
0,
0,
8.3335101
]
] | [
20,
20,
20,
20,
48,
48,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.900806 | 1.2927 | 0 | 36 | 36 | [
"Ca",
"Cd",
"P"
] |
mp-1079968 | mp-1079968 | UGaFe | # generated using pymatgen
data_UGaFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56270230
_cell_length_b 6.56270230
_cell_length_c 3.96890700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000306
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_UGaFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56270230
_cell_length_b 6.56270230
_cell_length_c 3.96890700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.984453500000001,
3.286180465614521,
1.8972774104352907
],
[
1.9844535000000019,
5.683466734027189,
-0.5132030163226589
],
[
1.984453500000001,
2.3972862684126683,
5.17862851296205
],
[
5.187083341115411e-16,
1.35483616699087,
0.7822151221971387
],
... | [
[
3.968907,
0,
2.430254626831762e-16
],
[
2.1759542839289073e-15,
5.683466734027189,
-3.281350846462659
],
[
0,
0,
6.5627023
]
] | [
92,
92,
92,
31,
31,
31,
26,
26,
26
] | [
1,
1,
1
] | -0.197892 | 0 | 0 | 189 | 189 | [
"Fe",
"Ga",
"U"
] |
mp-1080153 | mp-1080153 | MoW(SeS)2 | # generated using pymatgen
data_MoW(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25695545
_cell_length_b 3.25695545
_cell_length_c 36.50742100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998883
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_MoW(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25695545
_cell_length_b 3.25695545
_cell_length_c 36.50742100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
33.078680527101
],
[
0,
0,
19.36098057893
],
[
1.6284779999432,
0.9402019999852099,
26.219337702832
],
[
1.6284779999432,
0.9402019999852099,
12.50050602461
],
[
0,
0,
10.79122857339
],
[
1.6284779999432,
0.9402019999852... | [
[
3.2569559998863986,
0,
9.22620545264218e-16
],
[
-1.6284779999431989,
2.8206059999556303,
1.9943100334040136e-16
],
[
0,
0,
36.507421
]
] | [
42,
42,
74,
74,
34,
34,
34,
34,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.038864 | 0.5806 | 0.077113 | 156 | 156 | [
"Mo",
"S",
"Se",
"W"
] |
mp-1215439 | mp-1215439 | ZnGaPSe | # generated using pymatgen
data_ZnGaPSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92062045
_cell_length_b 6.92062045
_cell_length_c 6.92061983
_cell_angle_alpha 33.24869328
_cell_angle_beta 33.24869328
_cell_angle_gamma 33.24869694
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZnGaPSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95991770
_cell_length_b 3.95991770
_cell_length_c 19.59622461
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.029373992121842246,
0.017967856628806983,
6.822239440835561
],
[
2.7357629647029866,
1.6734462417054776,
4.678527829318845
],
[
0.6947923851914302,
0.4249994318825841,
4.593597171312955
],
[
3.4431465704316992,
2.10614763130825,
2.309334219833731
]
] | [
[
3.7943973401065505,
0,
1.132914219108017
],
[
1.728067807823934,
3.3780516316614,
1.132914219108017
],
[
0,
0,
6.92061983
]
] | [
30,
31,
15,
34
] | [
1,
1,
1
] | -0.650005 | 1.4235 | 0.030681 | 160 | 160 | [
"Ga",
"P",
"Se",
"Zn"
] |
mp-1101382 | mp-1101382 | ScCrO4 | # generated using pymatgen
data_ScCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74802429
_cell_length_b 5.74801938
_cell_length_c 5.74799078
_cell_angle_alpha 105.33853382
_cell_angle_beta 107.84987188
_cell_angle_gamma 115.40108425
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_ScCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14284600
_cell_length_b 6.76936700
_cell_length_c 6.97135300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.47546198099102316,
1.6542833177638763,
0.6234735608064208
],
[
2.978831976331742,
2.8948081579398917,
1.8421232272461432
],
[
1.719324914306018,
0.6061740246717077,
3.493579053110391
],
[
0.7837673868451,
3.9426445082729455,
-1.0277905857736573
],
... | [
[
5.543267602234507,
0,
-1.5205017352200978
],
[
-3.0399503564042574,
4.549045985243915,
-1.7618968362815262
],
[
0,
0,
5.748024289999999
]
] | [
21,
21,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.625668 | 0.2724 | 0.066222 | 74 | 74 | [
"Cr",
"O",
"Sc"
] |
mp-356 | mp-356 | Nd2Co17 | # generated using pymatgen
data_Nd2Co17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32029129
_cell_length_b 6.32029129
_cell_length_c 6.32029144
_cell_angle_alpha 83.10366154
_cell_angle_beta 83.10366154
_cell_angle_gamma 83.10365857
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nd2Co17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.38446417
_cell_length_b 8.38446417
_cell_length_c 12.19085816
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.552941928001238,
4.088420348337038,
5.136793594444496
],
[
2.3942643195306457,
2.149985463918213,
2.701295517153955
],
[
6.2818028331432805,
5.640891303557444,
7.087356936489552
],
[
0.6654034143886038,
0.5975145086978079,
0.7507321751088994
],
[
... | [
[
6.274564092227639,
0,
0.7588988357992257
],
[
0.6726421553042463,
6.238405812255252,
0.7588988357992257
],
[
0,
0,
6.32029144
]
] | [
60,
60,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.051612 | 0 | 0 | 166 | 166 | [
"Co",
"Nd"
] |
mp-676410 | mp-676410 | LuAgS2 | # generated using pymatgen
data_LuAgS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03232281
_cell_length_b 7.03232281
_cell_length_c 7.03232281
_cell_angle_alpha 135.10732894
_cell_angle_beta 135.08996213
_cell_angle_gamma 65.37696622
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LuAgS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37013400
_cell_length_b 5.37210400
_cell_length_c 11.83707801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.592171644270302,
4.327765361140859,
-1.8531883539230198
],
[
0.08290411099745845,
3.1063049258786717,
3.716848095513763
],
[
1.5594120749541682,
1.8348493940836519,
0.25858844099489725
],
[
2.98540096665108,
0.5800800926480731,
3.7103709645915
],
[... | [
[
4.963279531406831,
0,
-2.0504134975812875
],
[
-0.8476815820637336,
4.89188811475859,
-2.051918135624347
],
[
0,
0,
7.03232281
]
] | [
71,
71,
47,
47,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.538995 | 0.9736 | 0.012527 | 46 | 46 | [
"Ag",
"Lu",
"S"
] |
mp-1218062 | mp-1218062 | Ta3WS8 | # generated using pymatgen
data_Ta3WS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.43971124
_cell_length_b 13.43971124
_cell_length_c 13.43971124
_cell_angle_alpha 165.86034257
_cell_angle_beta 155.33928407
_cell_angle_gamma 28.53833853
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ta3WS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30829000
_cell_length_b 5.74004800
_cell_length_c 26.05015200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.131754303295952,
5.581956850698707,
11.81191993256726
],
[
0.7826035136548826,
1.4053017782933417,
6.310219594883581
],
[
2.34828872845823,
4.208320986818299,
5.494762896514265
],
[
1.5651778457509593,
2.8167640876434756,
-0.8195342233285031
],
[
... | [
[
3.2831366993757354,
0,
-0.40718072487000356
],
[
-0.15202302109065946,
5.605578759591626,
-1.2257760026378506
],
[
0,
0,
13.43971124
]
] | [
73,
73,
73,
74,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.308882 | 0 | 0.017458 | 44 | 44 | [
"S",
"Ta",
"W"
] |
mp-1113552 | mp-1113552 | Rb2HgSbBr6 | # generated using pymatgen
data_Rb2HgSbBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18803207
_cell_length_b 8.18803207
_cell_length_c 8.18803207
_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_Rb2HgSbBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.57962600
_cell_length_b 11.57962600
_cell_length_c 11.57962600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.363681259873895,
1.6713750474203943,
4.094016035000003
],
[
7.091043779621684,
5.014125142261179,
12.282048105000003
],
[
4.727362519747791,
3.3427500948407856,
8.188032070000002
],
[
0,
0,
0
],
[
3.5099295773996593,
5.06446027318929,
6... | [
[
7.091043779621683,
0,
4.094016035000001
],
[
2.3636812598738945,
6.685500189681571,
4.094016035000001
],
[
0,
0,
8.18803207
]
] | [
37,
37,
80,
51,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.34022 | 0 | 0.057059 | 225 | 225 | [
"Br",
"Hg",
"Rb",
"Sb"
] |
mp-7396 | mp-7396 | Li3Tl | # generated using pymatgen
data_Li3Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72629748
_cell_length_b 4.72629748
_cell_length_c 4.72629748
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_Li3Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68399400
_cell_length_b 6.68399400
_cell_length_c 6.68399400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
4.093093683522375,
2.894254299650496,
7.089446220000001
],
[
2.72872912234825,
1.929502866433664,
4.726297480000001
],
[
1.364364561174125,
0.964751433216832,
2.3631487400000006
],
[
0,
0,
0
]
] | [
[
4.093093683522375,
0,
2.3631487400000006
],
[
1.3643645611741253,
3.859005732867328,
2.3631487400000006
],
[
0,
0,
4.72629748
]
] | [
3,
3,
3,
81
] | [
1,
1,
1
] | -0.22988 | 0 | 0 | 225 | 225 | [
"Li",
"Tl"
] |
mp-1217907 | mp-1217907 | TaNb(AgO3)2 | # generated using pymatgen
data_TaNb(AgO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00859700
_cell_length_b 4.00859700
_cell_length_c 8.02223300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_TaNb(AgO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00859700
_cell_length_b 4.00859700
_cell_length_c 8.02223300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.0042985,
2.0042985,
4.0111165
],
[
2.0042985,
2.0042985,
2.454557742560841e-16
],
[
0,
0,
6.016570460971
],
[
0,
0,
2.0056625390289997
],
[
2.0042985,
0,
1.2272788712804206e-16
],
[
2.0042985,
0,
4.0111165
],
[
2... | [
[
4.008597,
0,
2.454557742560841e-16
],
[
-2.454557742560841e-16,
4.008597,
2.454557742560841e-16
],
[
0,
0,
8.022233
]
] | [
73,
41,
47,
47,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.272316 | 1.3968 | 0.064399 | 123 | 123 | [
"Ag",
"Nb",
"O",
"Ta"
] |
mp-1105528 | mp-1105528 | Pr5As2ClO10 | # generated using pymatgen
data_Pr5As2ClO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94793861
_cell_length_b 6.94793861
_cell_length_c 9.21679338
_cell_angle_alpha 66.03947535
_cell_angle_beta 66.03947535
_cell_angle_gamma 49.18524616
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Pr5As2ClO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.63537801
_cell_length_b 5.78296000
_cell_length_c 9.21679338
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.52704466
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0,
0,
0
],
[
2.193141082751337,
2.2357166193511917,
2.537868983665749
],
[
5.499860890845256,
3.868245778508304,
10.800318115432088
],
[
3.385290759912765,
1.7850427636300312,
8.030519102302943
],
[
4.307711213683829,
4.318919634229465,
5... | [
[
5.47719868395777,
0,
1.8555109698177576
],
[
2.215803289638824,
6.103962397859496,
2.4709734428908474
],
[
0,
0,
9.01170268638923
]
] | [
59,
59,
59,
59,
59,
33,
33,
17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.208159 | 3.2745 | 0 | 12 | 12 | [
"As",
"Cl",
"O",
"Pr"
] |
mp-1078516 | mp-1078516 | BaCrS2 | # generated using pymatgen
data_BaCrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63367900
_cell_length_b 4.63367900
_cell_length_c 9.19988400
_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_BaCrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63367900
_cell_length_b 4.63367900
_cell_length_c 9.19988400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3168395,
0,
6.35449787706
],
[
-1.4186550389065772e-16,
2.3168395,
2.8453861229400004
],
[
-1.4186550389065772e-16,
2.3168395,
8.409954360108001
],
[
2.3168395,
0,
0.7899296398920002
],
[
0,
0,
0
],
[
2.3168395,
2.3168395,
... | [
[
4.633679,
0,
2.8373100778131543e-16
],
[
-2.8373100778131543e-16,
4.633679,
2.8373100778131543e-16
],
[
0,
0,
9.199884
]
] | [
56,
56,
24,
24,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.535552 | 0 | 0.061703 | 129 | 129 | [
"Ba",
"Cr",
"S"
] |
mp-640372 | mp-640372 | Dy5NiPb3 | # generated using pymatgen
data_Dy5NiPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.17653574
_cell_length_b 9.17653574
_cell_length_c 6.71958300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999816
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Dy5NiPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.17653574
_cell_length_b 9.17653574
_cell_length_c 6.71958300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.039687250000003,
6.057814203411585,
3.4974804016524255
],
[
1.6798957500000007,
9.568954013577052e-16,
6.994961192386839
],
[
5.03968725,
2.4151844365584665e-16,
2.18157454761316
],
[
3.3597915000000023,
5.298075477949155,
-1.7014270253257455e-7
],
... | [
[
6.719583,
0,
4.1145579062774844e-16
],
[
3.042606890914285e-15,
7.947113216923731,
-4.588268125214053
],
[
0,
0,
9.17653574
]
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
28,
28,
82,
82,
82,
82,
82,
82
] | [
1,
1,
1
] | -0.525849 | 0 | 0 | 193 | 193 | [
"Dy",
"Ni",
"Pb"
] |
mvc-14653 | mvc-14653 | Mg2VSbO6 | # generated using pymatgen
data_Mg2VSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63927800
_cell_length_b 5.22777700
_cell_length_c 5.38285760
_cell_angle_alpha 88.70794985
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg2VSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22777700
_cell_length_b 7.63927800
_cell_length_c 5.38285760
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.29205015
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6515402110442055,
3.0632242585659197,
1.9098195000000011
],
[
2.4548607891283223,
2.318264736920706,
5.729458500000001
],
[
0.06455725839790863,
0.184294472139435,
1.909819500000001
],
[
5.041843741774619,
5.197194523347191,
5.729458500000001
],
[
... | [
[
5.227777,
0,
3.201090184853076e-16
],
[
-0.12137599982747173,
5.381488995486626,
3.296049665053002e-16
],
[
0,
0,
7.639278
]
] | [
12,
12,
12,
12,
23,
23,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.501855 | 1.186 | 0.074715 | 11 | 11 | [
"Mg",
"O",
"Sb",
"V"
] |
mp-1228738 | mp-1228738 | AsPtS | # generated using pymatgen
data_AsPtS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01847800
_cell_length_b 6.01847800
_cell_length_c 6.01847800
_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_AsPtS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01847800
_cell_length_b 6.01847800
_cell_length_c 6.01847800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
0.6900365581339997,
5.3284414418659996,
2.3192024418660004
],
[
5.3284414418659996,
2.319202441866,
0.6900365581340004
],
[
2.319202441866,
0.690036558134,
5.328441441866
],
[
3.6992755581339996,
3.699275558134,
3.6992755581340004
],
[
3.01863384... | [
[
6.018478,
0,
3.685254909219382e-16
],
[
-3.685254909219382e-16,
6.018478,
3.685254909219382e-16
],
[
0,
0,
6.018478
]
] | [
33,
33,
33,
33,
78,
78,
78,
78,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.548903 | 0 | 0.052322 | 198 | 198 | [
"As",
"Pt",
"S"
] |
mp-1206516 | mp-1206516 | Lu3InC | # generated using pymatgen
data_Lu3InC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78814300
_cell_length_b 4.78814300
_cell_length_c 4.78814300
_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_Lu3InC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78814300
_cell_length_b 4.78814300
_cell_length_c 4.78814300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3940715,
0,
1.4659459997024512e-16
],
[
-1.4659459997024512e-16,
2.3940715,
1.4659459997024512e-16
],
[
0,
0,
2.3940715
],
[
2.3940715,
2.3940715,
2.3940715000000004
],
[
0,
0,
0
]
] | [
[
4.788143,
0,
2.9318919994049024e-16
],
[
-2.9318919994049024e-16,
4.788143,
2.9318919994049024e-16
],
[
0,
0,
4.788143
]
] | [
71,
71,
71,
49,
6
] | [
1,
1,
1
] | -0.575619 | 0.0616 | 0 | 221 | 221 | [
"C",
"In",
"Lu"
] |
mp-1076812 | mp-1076812 | K2Na2Nb(WO4)3 | # generated using pymatgen
data_K2Na2Nb(WO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99291900
_cell_length_b 8.02444700
_cell_length_c 8.03103500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_K2Na2Nb(WO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99291900
_cell_length_b 8.02444700
_cell_length_c 8.03103500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.9964594999999998,
2.0161984798790002,
2.017163091985
],
[
1.9964594999999998,
2.0161984798790002,
6.013871908014999
],
[
1.9964594999999996,
6.006499190675,
2.0181669713600003
],
[
1.9964594999999996,
6.006499190675,
6.01286802864
],
[
-2.47020... | [
[
3.992919,
0,
2.4449577363023252e-16
],
[
-4.913556666738791e-16,
8.024447,
4.913556666738791e-16
],
[
0,
0,
8.031035
]
] | [
19,
19,
11,
11,
41,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.329397 | 0 | 0.028818 | 25 | 25 | [
"K",
"Na",
"Nb",
"O",
"W"
] |
mp-569385 | mp-569385 | DyAl2Ni | # generated using pymatgen
data_DyAl2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44774287
_cell_length_b 5.44774287
_cell_length_c 6.82186400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 136.53153722
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyAl2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03461800
_cell_length_b 10.12094201
_cell_length_c 6.82186400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-7.641868312608542e-16,
0.6314556926831612,
1.7054660000000001
],
[
2.0173090012443557,
4.429015310211169,
5.116398000000001
],
[
2.0173090012443544,
1.5723693081353145,
3.7778323115120016
],
[
1.124966410986424e-16,
3.488101694759015,
0.3669003115120007... | [
[
4.03461800248871,
0,
1.1429142615125289e-15
],
[
-2.017309001244354,
5.06047100289433,
3.3357804341616575e-16
],
[
0,
0,
6.821864
]
] | [
66,
66,
13,
13,
13,
13,
28,
28
] | [
1,
1,
1
] | -0.63673 | 0 | 0 | 63 | 63 | [
"Dy",
"Al",
"Ni"
] |
mp-1182642 | mp-1182642 | CdSnO3 | # generated using pymatgen
data_CdSnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70444350
_cell_length_b 8.48919923
_cell_length_c 3.36531635
_cell_angle_alpha 89.84814720
_cell_angle_beta 120.33625723
_cell_angle_gamma 73.32165020
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CdSnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78648283
_cell_length_b 3.36531635
_cell_length_c 8.48919923
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.51593798
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8124102216649995,
3.847793160761145,
4.267070456051081
],
[
2.526847923237816,
1.6061859360538109,
2.280124693809137
],
[
2.5046773388520114,
1.8048962104671669,
6.407957064667808
],
[
0.8345808060508043,
3.6490828863477884,
0.1392380851924113
],
[... | [
[
3.365304530584795,
0,
-0.008919192944150315
],
[
-0.02604638568197905,
5.4539790968149555,
-1.9330848871956312
],
[
0,
0,
8.48919923
]
] | [
48,
48,
50,
50,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.765561 | 0.7079 | 0.079593 | 11 | 11 | [
"Cd",
"O",
"Sn"
] |
mp-754954 | mp-754954 | Ag2Se | # generated using pymatgen
data_Ag2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67993500
_cell_length_b 7.38932800
_cell_length_c 7.79719600
_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_Ag2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67993500
_cell_length_b 7.38932800
_cell_length_c 7.79719600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
4.654040919645,
2.7062157614239997,
3.580176109752
],
[
2.38947185243,
6.151283040239999,
2.2450232526920004
],
[
2.29046314757,
2.45661904024,
1.6535747473080002
],
[
0.02589408035499961,
6.400879761424,
0.3184218902480004
],
[
2.314073419645,
... | [
[
4.679935,
0,
2.8656337089838345e-16
],
[
-4.524658441524957e-16,
7.389328,
4.524658441524957e-16
],
[
0,
0,
7.797196
]
] | [
47,
47,
47,
47,
47,
47,
47,
47,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.219495 | 0.3224 | 0.005027 | 19 | 19 | [
"Ag",
"Se"
] |
mp-1207675 | mp-1207675 | TmSiIr | # generated using pymatgen
data_TmSiIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19231800
_cell_length_b 6.74483500
_cell_length_c 7.44927200
_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_TmSiIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19231800
_cell_length_b 6.74483500
_cell_length_c 7.44927200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0480794999999998,
3.4128730203299997,
1.3975802677360003
],
[
3.1442385,
3.33196197967,
6.051691732264
],
[
3.1442384999999997,
6.704379479670001,
5.122216267736
],
[
1.0480795,
0.04045552033,
2.327055732264
],
[
1.0480794999999998,
5.36631... | [
[
4.192318,
0,
2.567054409853917e-16
],
[
-4.130020296763519e-16,
6.744835,
4.130020296763519e-16
],
[
0,
0,
7.449272
]
] | [
69,
69,
69,
69,
14,
14,
14,
14,
77,
77,
77,
77
] | [
1,
1,
1
] | -1.10441 | 0 | 0 | 62 | 62 | [
"Ir",
"Si",
"Tm"
] |
mvc-7198 | mvc-7198 | BaYCu2O5 | # generated using pymatgen
data_BaYCu2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88457100
_cell_length_b 3.88457100
_cell_length_c 7.59713100
_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_BaYCu2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88457100
_cell_length_b 3.88457100
_cell_length_c 7.59713100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9422854999999999,
1.9422855,
3.7985655000000005
],
[
1.9422854999999999,
1.9422855,
2.378613720605317e-16
],
[
0,
0,
1.7597766334470002
],
[
0,
0,
5.837354366553
],
[
1.9422855,
0,
1.404990615747
],
[
-1.1893068603026584e-16,
... | [
[
3.884571,
0,
2.378613720605317e-16
],
[
-2.378613720605317e-16,
3.884571,
2.378613720605317e-16
],
[
0,
0,
7.597131
]
] | [
56,
39,
29,
29,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.241812 | 0 | 0.060116 | 123 | 123 | [
"Ba",
"Cu",
"O",
"Y"
] |
mp-1205583 | mp-1205583 | UMn2SiC | # generated using pymatgen
data_UMn2SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63036087
_cell_length_b 5.63036087
_cell_length_c 6.66361600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 141.31099845
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_UMn2SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73008400
_cell_length_b 10.62498600
_cell_length_c 6.66361600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.580886589239213e-17,
4.73261313830762,
4.997712000000001
],
[
1.8650419996789263,
0.5798798608276065,
1.6659039999999998
],
[
-4.494382282819798e-16,
1.7761257844008804,
6.2541634512640005
],
[
1.8650419996789263,
3.536367214734346,
0.4094525487360004
... | [
[
3.7300839993578525,
0,
1.0566467994928128e-15
],
[
-1.8650419996789263,
5.312492999135227,
3.4476017087450036e-16
],
[
0,
0,
6.663616
]
] | [
92,
92,
25,
25,
25,
25,
14,
14,
6,
6
] | [
1,
1,
1
] | -0.313046 | 0 | 0 | 63 | 63 | [
"C",
"Mn",
"Si",
"U"
] |
mp-772267 | mp-772267 | Li2AlFeO4 | # generated using pymatgen
data_Li2AlFeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47085000
_cell_length_b 5.03826100
_cell_length_c 8.16595132
_cell_angle_alpha 51.94704353
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li2AlFeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03826100
_cell_length_b 5.47085000
_cell_length_c 8.16595132
_cell_angle_alpha 90.00000000
_cell_angle_beta 128.05295647
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.5030275046873904,
3.670502682,
4.820830184119439
],
[
5.0261878945945675,
4.563274280950001,
3.2335856557000797
],
[
5.022157286942959,
1.800347318,
1.6076268945180092
],
[
2.5070581123390006,
0.9075757190500001,
0.01657911314126053
],
[
0.0203... | [
[
5.0382595645111365,
0,
0.0038032529573882056
],
[
-3.3499294705576487e-16,
5.47085,
3.3499294705576487e-16
],
[
0,
0,
6.430209832160247
]
] | [
3,
3,
3,
3,
13,
13,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.49638 | 3.1117 | 0.017532 | 7 | 7 | [
"Al",
"Fe",
"Li",
"O"
] |
mp-754371 | mp-754371 | Mn6O7F5 | # generated using pymatgen
data_Mn6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69724700
_cell_length_b 5.58230052
_cell_length_c 7.75104139
_cell_angle_alpha 85.92091239
_cell_angle_beta 88.59358790
_cell_angle_gamma 88.43078251
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69724700
_cell_length_b 5.58230052
_cell_length_c 7.75104139
_cell_angle_alpha 85.92091239
_cell_angle_beta 88.59358790
_cell_angle_gamma 88.43078251
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.224840090564406,
2.7111256156818064,
0.2921172281231741
],
[
2.5428544188533464,
4.703505896610949,
5.6270047826212375
],
[
2.5750429533376193,
0.9898807182274804,
2.6734837532562676
],
[
4.7068728598708764,
1.8022348344191912,
5.418530522087187
],
... | [
[
4.69583195086849,
0,
0.11528949740384191
],
[
0.14316598030396915,
5.566318691743313,
0.3970879243000283
],
[
0,
0,
7.75104139
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.219106 | 0 | 0.071097 | 1 | 1 | [
"F",
"Mn",
"O"
] |
mp-1105987 | mp-1105987 | TmCrTeO6 | # generated using pymatgen
data_TmCrTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17427763
_cell_length_b 5.17411609
_cell_length_c 9.65199600
_cell_angle_alpha 90.00126723
_cell_angle_beta 89.99937458
_cell_angle_gamma 119.99896251
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_TmCrTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17419686
_cell_length_b 5.17419686
_cell_length_c 9.65199600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
0,
0,
4.825998
],
[
2.5881216490378485,
1.4941903878857128,
7.238996507630556
],
[
5.173456891379687,
2.9867721102346003,
2.4129980157912008
],
[
2.587192846805846,
1.4936541660401041,
2.4129985078072527
],
[
5.174385... | [
[
5.174278001329017,
0,
-0.000057957120838936867
],
[
2.5873005390885186,
4.480962498120313,
0.000056480542595954036
],
[
0,
0,
9.651996
]
] | [
69,
69,
24,
24,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.552936 | 2.6457 | 0 | 163 | 163 | [
"Cr",
"O",
"Te",
"Tm"
] |
mp-28607 | mp-28607 | UReB3 | # generated using pymatgen
data_UReB3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07360317
_cell_length_b 5.07360317
_cell_length_c 5.12258800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998924
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_UReB3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07360317
_cell_length_b 5.07360317
_cell_length_c 5.12258800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-3.3579080239181545e-16,
2.9292459971592217,
1.2806470000000008
],
[
2.5368019975786584,
1.4646229985796106,
3.841941000000001
],
[
0,
0,
2.561294
],
[
0,
0,
0
],
[
3.401686586623138,
0.9652846858048685,
1.2806470000000012
],
[
-6... | [
[
5.073603995157317,
0,
1.4372350392912986e-15
],
[
-2.5368019975786598,
4.393868995738832,
3.1066859411421825e-16
],
[
0,
0,
5.122588
]
] | [
92,
92,
75,
75,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.554741 | 0 | 0 | 194 | 194 | [
"B",
"Re",
"U"
] |
mp-1189728 | mp-1189728 | La7ZnNi2 | # generated using pymatgen
data_La7ZnNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81319600
_cell_length_b 12.40178400
_cell_length_c 12.40178400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_La7ZnNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.40178400
_cell_length_b 12.40178400
_cell_length_c 3.81319600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.906598,
0,
6.200892
],
[
1.9065979999999996,
6.200892,
4.964405838809587e-16
],
[
-2.451661059318565e-16,
4.003866357264,
10.204758357264
],
[
-5.142241480339864e-16,
8.397917642736,
2.1970256427360004
],
[
-1.3452902105106493e-16,
2.197025... | [
[
3.813196,
0,
2.334909137960745e-16
],
[
-7.593902539658428e-16,
12.401784,
7.593902539658428e-16
],
[
0,
0,
12.401784
]
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
30,
30,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.21872 | 0 | 0 | 127 | 127 | [
"La",
"Ni",
"Zn"
] |
mp-542458 | mp-542458 | Ce2Zn17 | # generated using pymatgen
data_Ce2Zn17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84784539
_cell_length_b 6.84784539
_cell_length_c 6.84784534
_cell_angle_alpha 82.70786619
_cell_angle_beta 82.70786619
_cell_angle_gamma 82.70786660
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ce2Zn17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.04885997
_cell_length_b 9.04885997
_cell_length_c 13.28123777
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.013469931127438,
4.477281883031261,
5.695890858432891
],
[
2.544038828802735,
2.2719551756372187,
2.8903270005684756
],
[
6.802460732251829,
6.0749410318480885,
7.728394591362117
],
[
0.7550480276783428,
0.6742960268203916,
0.8578232676392491
],
[
... | [
[
6.792459181448163,
0,
0.8691862595006832
],
[
0.7650495784820093,
6.74923705866848,
0.8691862595006832
],
[
0,
0,
6.84784534
]
] | [
58,
58,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.241692 | 0 | 0 | 166 | 166 | [
"Ce",
"Zn"
] |
mp-1095586 | mp-1095586 | LiGaH4 | # generated using pymatgen
data_LiGaH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76336493
_cell_length_b 4.76336493
_cell_length_c 6.13491200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 94.52452432
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiGaH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46525400
_cell_length_b 6.99707600
_cell_length_c 6.13491200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7999542813591736,
2.738172709672936,
1.5337280000000002
],
[
2.587648799331093,
2.010347953539685,
4.601184
],
[
3.8398432912509235,
0.8533281572619609,
1.5337280000000002
],
[
0.5477597894393431,
3.8951925059506602,
4.601184
],
[
3.08210988240... | [
[
4.76336493,
0,
2.916719807347628e-16
],
[
-0.3757618493097331,
4.748520663212621,
2.916719807347628e-16
],
[
0,
0,
6.134912
]
] | [
3,
3,
31,
31,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.209638 | 4.5701 | 0 | 63 | 63 | [
"Ga",
"H",
"Li"
] |
mp-1078472 | mp-1078472 | TiCuGeAs | # generated using pymatgen
data_TiCuGeAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64611400
_cell_length_b 3.64611400
_cell_length_c 9.26147400
_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_TiCuGeAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64611400
_cell_length_b 3.64611400
_cell_length_c 9.26147400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.1163004598565882e-16,
1.823057,
7.191506776578
],
[
1.823057,
0,
2.069967223422
],
[
1.8230569999999997,
1.823057,
4.630737
],
[
0,
0,
4.630737
],
[
1.8230569999999997,
1.823057,
2.2326009197131764e-16
],
[
0,
0,
0
],... | [
[
3.646114,
0,
2.2326009197131764e-16
],
[
-2.2326009197131764e-16,
3.646114,
2.2326009197131764e-16
],
[
0,
0,
9.261474
]
] | [
22,
22,
29,
29,
32,
32,
33,
33
] | [
1,
1,
1
] | -0.415575 | 0 | 0.04639 | 129 | 129 | [
"As",
"Cu",
"Ge",
"Ti"
] |
mp-1188121 | mp-1188121 | CsP(HO2)2 | # generated using pymatgen
data_CsP(HO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46474500
_cell_length_b 4.95059900
_cell_length_c 8.07599113
_cell_angle_alpha 71.87486036
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CsP(HO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95059900
_cell_length_b 6.46474500
_cell_length_c 8.05322371
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.62357761
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.4993080663718015,
1.4299563407849998,
1.3491242843004683
],
[
2.2189403112752566,
4.662328840784999,
5.2052456303953445
],
[
4.558309194141577,
1.4830512914699991,
4.689026223582568
],
[
0.1599391835054801,
4.71542379147,
1.8653436911132455
],
[
... | [
[
4.718248377647057,
0,
-1.498853797283751
],
[
-3.9585146357769276e-16,
6.464745,
3.9585146357769276e-16
],
[
0,
0,
8.053223711979564
]
] | [
55,
55,
15,
15,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.18538 | 5.1395 | 0.000133 | 4 | 4 | [
"Cs",
"H",
"O",
"P"
] |
mp-1224470 | mp-1224470 | Hf3TiV8 | # generated using pymatgen
data_Hf3TiV8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.94164696
_cell_length_b 8.94164696
_cell_length_c 8.94164683
_cell_angle_alpha 33.34566693
_cell_angle_beta 33.34566693
_cell_angle_gamma 33.34566419
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Hf3TiV8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13083019
_cell_length_b 5.13083019
_cell_length_c 25.31010053
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.468064664809246,
2.734032529270191,
2.9647636070307604
],
[
0.011257633618282067,
0.006888605878380428,
8.904058442620018
],
[
3.5659162426732807,
2.1820031121993417,
5.976968970546637
],
[
0.8967913906365407,
0.5487514210080102,
5.947328189576633
],... | [
[
4.9151233127112794,
0,
1.4720676465306057
],
[
2.237121679844035,
4.376496746112088,
1.4720676465306055
],
[
0,
0,
8.94164683
]
] | [
72,
72,
72,
22,
23,
23,
23,
23,
23,
23,
23,
23
] | [
1,
1,
1
] | 0.048157 | 0 | 0.048157 | 160 | 160 | [
"Hf",
"Ti",
"V"
] |
mp-568991 | mp-568991 | Hf2Al4C5 | # generated using pymatgen
data_Hf2Al4C5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.75145301
_cell_length_b 13.75145301
_cell_length_c 13.75145361
_cell_angle_alpha 13.94469366
_cell_angle_beta 13.94469366
_cell_angle_gamma 13.94469501
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Hf2Al4C5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33858575
_cell_length_b 3.33858575
_cell_length_c 40.84707728
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.8100216142715173,
1.0554363622883485,
12.702411912350037
],
[
3.136041296360252,
1.8286477861473713,
1.8595866511143464
],
[
4.508356127292501,
2.628854237635753,
4.389660883274279
],
[
0.9366606637008914,
0.5461734356100145,
6.092405978381068
],
[... | [
[
3.313896353877772,
0,
0.4052724767321882
],
[
1.6321665567539976,
2.8840841484357203,
0.40527247673218825
],
[
0,
0,
13.75145361
]
] | [
72,
72,
13,
13,
13,
13,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.392637 | 0 | 0.025687 | 166 | 166 | [
"Hf",
"Al",
"C"
] |
mp-1212234 | mp-1212234 | Ho6Co2Sn | # generated using pymatgen
data_Ho6Co2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.30910920
_cell_length_b 8.30910920
_cell_length_c 8.30910920
_cell_angle_alpha 111.59108175
_cell_angle_beta 109.74585545
_cell_angle_gamma 107.10786581
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ho6Co2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.34189400
_cell_length_b 9.56198600
_cell_length_c 9.87231600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.5122270486908485,
5.196516005425686,
5.650531720342382
],
[
5.206768611364797,
1.588971082309009,
-2.5929471636399564
],
[
3.0131581835555283,
5.1965160054256865,
0.5251120121373845
],
[
0.6813833791184201,
1.5889710823090093,
2.5324725445650422
],
... | [
[
7.820537371635513,
0,
-2.8072212120227262
],
[
-4.125995808961564,
6.785487087734695,
-2.444303431274847
],
[
0,
0,
8.3091092
]
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
27,
27,
27,
27,
50,
50
] | [
1,
1,
1
] | -0.340848 | 0 | 0.000492 | 71 | 71 | [
"Co",
"Ho",
"Sn"
] |
mp-1220162 | mp-1220162 | NdFeSi2Os | # generated using pymatgen
data_NdFeSi2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73341910
_cell_length_b 5.73341910
_cell_length_c 5.73341910
_cell_angle_alpha 138.09132874
_cell_angle_beta 138.09132874
_cell_angle_gamma 60.76315317
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_NdFeSi2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10081400
_cell_length_b 4.10081400
_cell_length_c 9.89217000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
0.5361914729337695,
2.8411540061806413,
1.4001609533853316
],
[
2.070837001843721,
2.400479655205999,
-0.32582636882811433
],
[
1.1971581152574307,
1.3877256863681888,
3.1261482754875303
],
[
2.7318036441673827,
0.947051335393546... | [
[
3.829609729784189,
0,
-1.4665485967815401
],
[
-0.5616146126830371,
3.7882053415741885,
-1.4665485965590443
],
[
0,
0,
5.7334191
]
] | [
60,
26,
14,
14,
76
] | [
1,
1,
1
] | -0.620433 | 0 | 0.02529 | 119 | 119 | [
"Fe",
"Nd",
"Os",
"Si"
] |
mp-1080460 | mp-1080460 | Mo(BrO)2 | # generated using pymatgen
data_Mo(BrO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99281700
_cell_length_b 7.80242648
_cell_length_c 8.29218761
_cell_angle_alpha 103.46717026
_cell_angle_beta 103.93126461
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Mo(BrO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.09655000
_cell_length_b 3.99281700
_cell_length_c 7.80242648
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.88336064
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.408827131146048,
3.817352588465073,
6.468899028051923
],
[
0.23497012265039566,
0.030108589789471504,
8.22063790308162
],
[
0.44438902971609073,
0.9341994771533105,
2.2253884608511347
],
[
0.421795033699548,
4.721443475828912,
1.2665429145456615
],
... | [
[
3.8753691805068238,
0,
-0.9613018830039145
],
[
-0.4507376260347627,
7.574487997351204,
-1.817092773158351
],
[
0,
0,
8.29218785089452
]
] | [
42,
42,
35,
35,
35,
35,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.392639 | 1.468 | 0 | 9 | 9 | [
"Br",
"Mo",
"O"
] |
mp-973633 | mp-973633 | LuSi2Ni | # generated using pymatgen
data_LuSi2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.48185048
_cell_length_b 8.48185048
_cell_length_c 3.89232100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 153.40336613
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LuSi2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90201000
_cell_length_b 16.50883001
_cell_length_c 3.89232100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9730802500000001,
0.3980679597923257,
1.6841669488798978
],
[
2.9192407500000006,
3.399312102522975,
5.900138703413294
],
[
0.9730802500000003,
1.7484504863722075,
7.397436664928548
],
[
2.9192407500000006,
2.048929575943093,
0.18686898736464436
],
... | [
[
3.892321,
0,
2.3833592269520125e-16
],
[
6.106652887639713e-16,
3.7973800623153013,
-0.8975448277068079
],
[
0,
0,
8.48185048
]
] | [
71,
71,
14,
14,
14,
14,
28,
28
] | [
1,
1,
1
] | -0.793098 | 0 | 0 | 63 | 63 | [
"Lu",
"Si",
"Ni"
] |
mp-23642 | mp-23642 | VBiPbO5 | # generated using pymatgen
data_VBiPbO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83127900
_cell_length_b 7.32071482
_cell_length_c 7.33337714
_cell_angle_alpha 106.19895397
_cell_angle_beta 97.96347315
_cell_angle_gamma 112.39291009
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_VBiPbO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83127900
_cell_length_b 7.32071482
_cell_length_c 7.33337714
_cell_angle_alpha 106.19895397
_cell_angle_beta 97.96347315
_cell_angle_gamma 112.39291009
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-0.029898215180264913,
4.090224437261334,
0.9526192365396448
],
[
2.7032207326921345,
2.218598541729948,
3.530596250045506
],
[
2.249787093952945,
6.106139423145229,
2.762712256989915
],
[
0.4235354235589247,
0.20268355584605294,
1.7205032295952356
],
... | [
[
5.77504559903571,
0,
-0.8078756741598747
],
[
-3.101723081523841,
6.308822978991282,
-2.042285979254974
],
[
0,
0,
7.33337714
]
] | [
23,
23,
83,
83,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.021757 | 2.9306 | 0.001762 | 2 | 2 | [
"Bi",
"O",
"Pb",
"V"
] |
mp-454 | mp-454 | NaGa4 | # generated using pymatgen
data_NaGa4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41375791
_cell_length_b 6.41375791
_cell_length_c 6.41375791
_cell_angle_alpha 141.04653520
_cell_angle_beta 141.04653520
_cell_angle_gamma 56.26767778
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaGa4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27700200
_cell_length_b 4.27700200
_cell_length_c 11.31192600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0.6298089964403488,
3.000445535503367,
1.780823717608493
],
[
2.1539703287278473,
2.442562695602109,
-0.3232741764512294
],
[
2.898108993450484,
1.000148511834456,
1.7808237176519583
],
[
1.3739476611629848,
1.5580313517357154,
... | [
[
4.032258991955551,
0,
-1.4260552373263085
],
[
-0.5043410020647187,
4.000594047337823,
-1.4260552374132396
],
[
0,
0,
6.413757909999999
]
] | [
11,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.143476 | 0 | 0 | 139 | 139 | [
"Na",
"Ga"
] |
mp-1208986 | mp-1208986 | Sc2GeB2Ir5 | # generated using pymatgen
data_Sc2GeB2Ir5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.28116900
_cell_length_b 9.28116900
_cell_length_c 3.17039600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sc2GeB2Ir5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.28116900
_cell_length_b 9.28116900
_cell_length_c 3.17039600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-3.835571150167114e-16,
6.263963050959,
1.6233785509590006
],
[
-1.8475058039307057e-16,
3.017205949041,
7.657790449041
],
[
-9.940326731182039e-17,
1.6233785509590002,
3.017205949041
],
[
-4.689044280979616e-16,
7.657790449041,
6.263963050959001
],
... | [
[
3.170396,
0,
1.9413076567147862e-16
],
[
-5.683076954097821e-16,
9.281169,
5.683076954097821e-16
],
[
0,
0,
9.281169
]
] | [
21,
21,
21,
21,
32,
32,
5,
5,
5,
5,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.791644 | 0 | 0 | 127 | 127 | [
"B",
"Ge",
"Ir",
"Sc"
] |
mp-7041 | mp-7041 | CaHgO2 | # generated using pymatgen
data_CaHgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63669893
_cell_length_b 6.63669893
_cell_length_c 6.63669917
_cell_angle_alpha 31.84135501
_cell_angle_beta 31.84135501
_cell_angle_gamma 31.84135102
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaHgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64097626
_cell_length_b 3.64097626
_cell_length_c 18.88496327
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.554765897640841,
1.5550617688978068,
4.317092544589349
],
[
0,
0,
0
],
[
4.567660838860265,
2.780291826488851,
3.8971362909968894
],
[
0.5418709564214177,
0.32983171130676264,
4.73704879818181
]
] | [
[
3.501317245974026,
0,
0.9987429595893511
],
[
1.6082145493076565,
3.110123537795614,
0.998742959589351
],
[
0,
0,
6.63669917
]
] | [
20,
80,
8,
8
] | [
1,
1,
1
] | -2.094482 | 2.1636 | 0 | 166 | 166 | [
"Ca",
"Hg",
"O"
] |
mp-27768 | mp-27768 | Co(BW)3 | # generated using pymatgen
data_Co(BW)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52957142
_cell_length_b 4.52957142
_cell_length_c 10.80454400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 138.80096954
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Co(BW)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18731200
_cell_length_b 8.47992401
_cell_length_c 10.80454400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.593656001427855,
7.093700216129664e-17,
4.514460032779828e-16
],
[
1.593656001427855,
7.093700216129664e-17,
5.402272000000001
],
[
3.4253421105183636e-16,
1.7740594620714303,
8.103408
],
[
1.5936560014278551,
2.4659025422387266,
2.701136000000001
],... | [
[
3.18731200285571,
0,
9.028920065559656e-16
],
[
-1.593656001427854,
4.239962004310157,
2.773562570506166e-16
],
[
0,
0,
10.804544
]
] | [
27,
27,
5,
5,
5,
5,
5,
5,
74,
74,
74,
74,
74,
74
] | [
1,
1,
1
] | -0.4433 | 0 | 0 | 63 | 63 | [
"Co",
"B",
"W"
] |
mp-1208842 | mp-1208842 | SmTeAs | # generated using pymatgen
data_SmTeAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11909900
_cell_length_b 7.66655000
_cell_length_c 10.15277800
_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_SmTeAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11909900
_cell_length_b 7.66655000
_cell_length_c 10.15277800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0297747499999996,
5.58294270755,
8.547644103756001
],
[
3.08932425,
2.08360729245,
1.605133896244
],
[
3.0893242499999998,
5.9168822924499995,
3.4712551037560004
],
[
1.02977475,
1.74966770755,
6.681522896243999
],
[
1.0297747499999998,
4.5... | [
[
4.119099,
0,
2.522220702860532e-16
],
[
-4.69440795900157e-16,
7.66655,
4.69440795900157e-16
],
[
0,
0,
10.152778
]
] | [
62,
62,
62,
62,
52,
52,
52,
52,
33,
33,
33,
33
] | [
1,
1,
1
] | -1.354399 | 0.3888 | 0 | 62 | 62 | [
"As",
"Sm",
"Te"
] |
mp-1080085 | mp-1080085 | PrInCu | # generated using pymatgen
data_PrInCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54350701
_cell_length_b 7.54350701
_cell_length_c 4.23541700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000889
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrInCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54350701
_cell_length_b 7.54350701
_cell_length_c 4.23541700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1177085000000013,
3.821642922365434,
-2.2064261746641685
],
[
2.1177085000000004,
2.7112251966960734,
1.5653271580436643
],
[
2.117708500000002,
6.532868119061507,
0.6411010438972351
],
[
6.139231186423937e-16,
1.6035316770323609,
-0.9257992795196607
... | [
[
4.235417,
0,
2.5934449360521426e-16
],
[
2.5011534394856664e-15,
6.532868119061508,
-3.7717524913616356
],
[
0,
0,
7.54350701
]
] | [
59,
59,
59,
49,
49,
49,
29,
29,
29
] | [
1,
1,
1
] | -0.37427 | 0 | 0 | 189 | 189 | [
"Cu",
"In",
"Pr"
] |
mp-21276 | mp-21276 | PbS | # generated using pymatgen
data_PbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24719870
_cell_length_b 4.24719870
_cell_length_c 4.24719870
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbS... | # generated using pymatgen
data_PbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00644600
_cell_length_b 6.00644600
_cell_length_c 6.00644600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbS... | [
[
0,
0,
0
],
[
2.452121312746829,
1.7339116085353423,
4.247198700000001
]
] | [
[
3.678181969120243,
0,
2.1235993500000006
],
[
1.2260606563734138,
3.4678232170706833,
2.1235993500000006
],
[
0,
0,
4.2471987
]
] | [
82,
16
] | [
1,
1,
1
] | -0.784524 | 0.9926 | 0 | 225 | 225 | [
"Pb",
"S"
] |
mp-11536 | mp-11536 | NpRh3 | # generated using pymatgen
data_NpRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00884100
_cell_length_b 4.00884100
_cell_length_c 4.00884100
_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_NpRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00884100
_cell_length_b 4.00884100
_cell_length_c 4.00884100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
0,
0,
0
],
[
2.0044205,
0,
2.0044205
],
[
-1.2273535747351688e-16,
2.0044205,
2.0044205
],
[
2.0044205,
2.0044205,
2.4547071494703375e-16
]
] | [
[
4.008841,
0,
2.4547071494703375e-16
],
[
-2.4547071494703375e-16,
4.008841,
2.4547071494703375e-16
],
[
0,
0,
4.008841
]
] | [
93,
45,
45,
45
] | [
1,
1,
1
] | -0.339852 | 0 | 0 | 221 | 221 | [
"Np",
"Rh"
] |
mp-1029354 | mp-1029354 | MnZn2N3 | # generated using pymatgen
data_MnZn2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53391940
_cell_length_b 5.53391940
_cell_length_c 5.24222000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.85087856
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnZn2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54638800
_cell_length_b 9.57782000
_cell_length_c 5.24222000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.20328804937999978,
4.010254942194699,
2.3222852265206453
],
[
2.82439804938,
0.7894450563627285,
0.4571571179306626
],
[
2.7612240561599997,
2.4110524990753466,
3.2195739598442037
],
[
2.761224056159999,
3.9925008519000347,
0.4886385001019202
],
[
... | [
[
5.24222,
0,
3.209933971713119e-16
],
[
-2.9389686200504547e-16,
4.799699998557427,
-2.7544770555486924
],
[
0,
0,
5.5339194
]
] | [
25,
25,
30,
30,
30,
30,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.205524 | 0 | 0 | 36 | 36 | [
"Mn",
"N",
"Zn"
] |
mp-1187979 | mp-1187979 | Yb5Mg | # generated using pymatgen
data_Yb5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22514476
_cell_length_b 7.22514476
_cell_length_c 8.72579766
_cell_angle_alpha 75.39800091
_cell_angle_beta 75.39800091
_cell_angle_gamma 30.77806527
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_Yb5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.93219200
_cell_length_b 3.83469600
_cell_length_c 8.72579766
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.15778551
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.917347999263206,
6.673837790929937,
-1.6242321203201067
],
[
1.9173479992632063,
2.9639731312534803,
7.4657999636830885
],
[
-3.401887929283954e-16,
4.541968000325076,
4.617282816910609
],
[
-5.886968610265061e-17,
0.6361062788503432,
4.942687149804390... | [
[
3.834695998526413,
0,
2.3480740901492674e-16
],
[
-1.9173479992632072,
6.723741399597752,
-1.8214815519274727
],
[
0,
0,
8.72579766
]
] | [
70,
70,
70,
70,
70,
12
] | [
1,
1,
1
] | 0.018029 | 0 | 0.039152 | 8 | 8 | [
"Mg",
"Yb"
] |
mp-1227998 | mp-1227998 | AlSiCN | # generated using pymatgen
data_AlSiCN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10951750
_cell_length_b 3.10951750
_cell_length_c 5.05580400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998928
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AlSiCN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10951750
_cell_length_b 3.10951750
_cell_length_c 5.05580400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5547590019218183,
0.8976403343550441,
2.491697387556001
],
[
1.0696932214657593e-16,
1.7952806687100884,
0.01360011276000027
],
[
1.5547590019218183,
0.8976403343550441,
4.506718406580001
],
[
1.0696932214657593e-16,
1.7952806687100884,
1.8356410931040... | [
[
3.1095180038436365,
0,
8.808547601856411e-16
],
[
-1.5547590019218183,
2.6929210030651323,
1.9040303266338396e-16
],
[
0,
0,
5.055804
]
] | [
13,
14,
6,
7
] | [
1,
1,
1
] | -0.857676 | 3.432 | 0.036883 | 156 | 156 | [
"Al",
"C",
"N",
"Si"
] |
mp-1216381 | mp-1216381 | VCu3(TeSe)2 | # generated using pymatgen
data_VCu3(TeSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77122732
_cell_length_b 5.77122732
_cell_length_c 5.75972200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.49324643
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_VCu3(TeSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.05470199
_cell_length_b 8.26740799
_cell_length_c 5.75972200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
5.729218512288,
0,
3.50813455634463e-16
],
[
5.690069681854,
0,
2.8856136600000006
],
[
5.690069681854,
2.884633715877113,
-0.07519654249761297
],
[
2.919562763746,
0,
1.7877165967656697e-16
],
[
1.4571290298920008,
4.264579023610975,
4.1... | [
[
5.759722,
0,
3.5268125556392956e-16
],
[
-3.532657446861442e-16,
5.769267431754226,
-0.15039308499522663
],
[
0,
0,
5.77122732
]
] | [
23,
29,
29,
29,
52,
52,
34,
34
] | [
1,
1,
1
] | -0.586065 | 0.744 | 0.002294 | 35 | 35 | [
"Cu",
"Se",
"Te",
"V"
] |
mp-1222577 | mp-1222577 | LiAlNi3O5 | # generated using pymatgen
data_LiAlNi3O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74177180
_cell_length_b 7.74177180
_cell_length_c 5.15493436
_cell_angle_alpha 83.45678993
_cell_angle_beta 83.45678993
_cell_angle_gamma 141.69980233
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LiAlNi3O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07928400
_cell_length_b 14.62672200
_cell_length_c 5.15493436
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.32650649
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.682992266523426,
2.416964001928427,
4.727324667979343
],
[
1.8067923744038354,
2.4169640019284273,
5.268093525732238
],
[
3.1238555685350367,
4.833928003856855,
4.204679488664942
],
[
5.057504922131178,
4.833928003856855,
6.3781563197102145
],
[
... | [
[
4.798208791188309,
0,
1.6662287790480068
],
[
1.6915758497389524,
4.833928003856855,
0.5874176146635747
],
[
0,
0,
7.7417717999999995
]
] | [
3,
3,
13,
13,
28,
28,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.923927 | 3.0743 | 0.040078 | 12 | 12 | [
"Al",
"Li",
"Ni",
"O"
] |
mp-1216017 | mp-1216017 | YAl7Cu5 | # generated using pymatgen
data_YAl7Cu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66892530
_cell_length_b 6.66892530
_cell_length_c 6.66892530
_cell_angle_alpha 135.11590528
_cell_angle_beta 98.95655062
_cell_angle_gamma 97.80365758
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YAl7Cu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09170800
_cell_length_b 8.66608600
_cell_length_c 8.76765200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.707265370263229,
0.0031063754681982052,
8.60984068449962
],
[
5.520601202595182,
2.1586289416716777,
6.640643059472621
],
[
6.230911596878871,
4.041110965729958,
4.920884153185372
],
[
3.8931818802752813,
2.194185846584447,
3.9119231921131967
],
[
... | [
[
4.706093252412748,
0,
1.9437532434223699
],
[
2.3256306557170414,
6.163443389282153,
1.0382544472735558
],
[
0,
0,
6.668925299186614
]
] | [
39,
13,
13,
13,
13,
13,
13,
13,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.344888 | 0 | 0 | 44 | 44 | [
"Al",
"Cu",
"Y"
] |
mp-28118 | mp-28118 | AlSbI6 | # generated using pymatgen
data_AlSbI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.98407706
_cell_length_b 10.98407706
_cell_length_c 8.07858932
_cell_angle_alpha 70.02286629
_cell_angle_beta 70.02286629
_cell_angle_gamma 79.12585992
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AlSbI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.93581000
_cell_length_b 13.99207400
_cell_length_c 8.07858932
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.30582128
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.250141435712506,
8.267505789569194,
11.453423840143682
],
[
5.581992870962283,
2.02136107261073,
4.362834198638767
],
[
10.215280660606052,
8.329784300685969,
6.529079266809768
],
[
0.616853646068737,
1.9590825614939553,
9.287178771972679
],
[
... | [
[
7.59249287318073,
0,
2.760010393443818
],
[
3.239641433494058,
10.288866862179924,
2.072170585338628
],
[
0,
0,
10.98407706
]
] | [
13,
13,
51,
51,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.796752 | 2.3121 | 0.002582 | 12 | 12 | [
"Al",
"I",
"Sb"
] |
mp-582357 | mp-582357 | Eu(FeSi)2 | # generated using pymatgen
data_Eu(FeSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68293033
_cell_length_b 5.68293033
_cell_length_c 5.68293033
_cell_angle_alpha 138.64996015
_cell_angle_beta 138.64996015
_cell_angle_gamma 59.90899852
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Eu(FeSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01291000
_cell_length_b 4.01291000
_cell_length_c 9.84763399
_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
],
[
2.682186048817175,
0.929051289842184,
1.4246391867125379
],
[
0.537616599968715,
2.787153869526552,
1.4246391871896043
],
[
1.1551235190678308,
1.3332108981544903,
3.060981065777117
],
[
2.06467912971806,
2.382994261214246,
-... | [
[
3.7544707732414047,
0,
-1.4168259785259953
],
[
-0.5346681244555148,
3.7162051593687364,
-1.4168259775718621
],
[
0,
0,
5.68293033
]
] | [
63,
26,
26,
14,
14
] | [
1,
1,
1
] | -0.473063 | 0 | 0 | 139 | 139 | [
"Eu",
"Fe",
"Si"
] |
mp-8959 | mp-8959 | CsK2PdF5 | # generated using pymatgen
data_CsK2PdF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49485200
_cell_length_b 7.49485200
_cell_length_c 6.36249500
_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_CsK2PdF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49485200
_cell_length_b 7.49485200
_cell_length_c 6.36249500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.362495,
3.747426,
3.7474260000000004
],
[
0,
0,
0
],
[
3.1812474999999996,
6.159546683124,
2.4121206831240003
],
[
3.1812475,
2.412120683124,
1.3353053168760003
],
[
3.1812475,
1.3353053168759998,
5.082731316876001
],
[
3.181247... | [
[
6.362495,
0,
3.8959045681705196e-16
],
[
-4.58927325594157e-16,
7.494852,
4.58927325594157e-16
],
[
0,
0,
7.494852
]
] | [
55,
55,
19,
19,
19,
19,
46,
46,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.531296 | 2.2047 | 0 | 127 | 127 | [
"Cs",
"F",
"K",
"Pd"
] |
mp-1114386 | mp-1114386 | Rb2AlInF6 | # generated using pymatgen
data_Rb2AlInF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35806942
_cell_length_b 6.35806942
_cell_length_c 6.35806942
_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_Rb2AlInF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.99166800
_cell_length_b 8.99166800
_cell_length_c 8.99166800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.506249636744992,
3.8935064570483475,
9.537104130000001
],
[
1.835416545581664,
1.2978354856827832,
3.1790347099999994
],
[
0,
0,
0
],
[
3.6708330911633276,
2.595670971365565,
6.3580694200000005
],
[
1.5060694006424895,
1.0649518861318645,
... | [
[
5.506249636744991,
0,
3.179034710000001
],
[
1.835416545581664,
5.19134194273113,
3.1790347100000007
],
[
0,
0,
6.35806942
]
] | [
37,
37,
13,
49,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.156867 | 4.2291 | 0.017427 | 225 | 225 | [
"Al",
"F",
"In",
"Rb"
] |
mp-8535 | mp-8535 | ErSi2Rh3 | # generated using pymatgen
data_ErSi2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61361661
_cell_length_b 6.61361661
_cell_length_c 6.61361661
_cell_angle_alpha 130.36450085
_cell_angle_beta 114.17227432
_cell_angle_gamma 86.72493462
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_ErSi2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55191000
_cell_length_b 7.18738200
_cell_length_c 9.61652400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7301012738489785,
1.439271192075468,
3.384155822153213
],
[
4.115121221219694,
4.317813576226404,
8.267936547734204
],
[
4.649201644694103,
2.4270660395359345,
5.727745460379421
],
[
0.7194995234357294,
0.4514763446150008,
0.9982522078886534
],
[
... | [
[
5.039177198376706,
0,
2.3303214031475674
],
[
1.8060452966919671,
5.757084768301872,
2.708154356928589
],
[
0,
0,
6.613616609811261
]
] | [
68,
68,
14,
14,
14,
14,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -1.059358 | 0 | 0 | 74 | 74 | [
"Er",
"Si",
"Rh"
] |
mp-862920 | mp-862920 | PmIn3 | # generated using pymatgen
data_PmIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70543700
_cell_length_b 4.70543700
_cell_length_c 4.70543700
_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_PmIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70543700
_cell_length_b 4.70543700
_cell_length_c 4.70543700
_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
],
[
-1.4406245901598811e-16,
2.3527185,
2.3527185
],
[
2.3527185,
0,
2.3527185
],
[
2.3527185,
2.3527185,
2.8812491803197623e-16
]
] | [
[
4.705437,
0,
2.8812491803197623e-16
],
[
-2.8812491803197623e-16,
4.705437,
2.8812491803197623e-16
],
[
0,
0,
4.705437
]
] | [
61,
49,
49,
49
] | [
1,
1,
1
] | -0.459633 | 0 | 0 | 221 | 221 | [
"In",
"Pm"
] |
mp-1220712 | mp-1220712 | NaLaS2 | # generated using pymatgen
data_NaLaS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20197000
_cell_length_b 4.20197000
_cell_length_c 5.65561100
_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_NaLaS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20197000
_cell_length_b 4.20197000
_cell_length_c 5.65561100
_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
],
[
2.100985,
2.100985,
2.8278055000000006
],
[
0,
0,
2.8278055
],
[
2.100985,
2.100985,
2.572964555306602e-16
]
] | [
[
4.20197,
0,
2.572964555306602e-16
],
[
-2.572964555306602e-16,
4.20197,
2.572964555306602e-16
],
[
0,
0,
5.655611
]
] | [
11,
57,
16,
16
] | [
1,
1,
1
] | -2.029217 | 0.8638 | 0.072166 | 123 | 123 | [
"La",
"Na",
"S"
] |
mp-1221501 | mp-1221501 | Mo3(SeS)2 | # generated using pymatgen
data_Mo3(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53865400
_cell_length_b 6.60924352
_cell_length_c 6.60983169
_cell_angle_alpha 91.67843397
_cell_angle_beta 91.62315922
_cell_angle_gamma 91.65694468
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Mo3(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53865400
_cell_length_b 6.60924352
_cell_length_c 6.60983169
_cell_angle_alpha 91.67843397
_cell_angle_beta 91.62315922
_cell_angle_gamma 91.65694468
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.789299900018663,
3.0018362797604734,
4.95636248351797
],
[
2.774382050541426,
5.147135189424922,
3.6678381281202577
],
[
5.033760339164143,
3.9509808511380227,
2.702403805903649
],
[
2.5627696090955556,
3.6386494616476073,
1.2299217879207909
],
[
... | [
[
6.536030347597191,
0,
-0.18521184358604578
],
[
-0.19666933565046069,
6.603479840382577,
-0.19358480502788922
],
[
0,
0,
6.60983169
]
] | [
42,
42,
42,
42,
42,
42,
34,
34,
34,
34,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.876993 | 0 | 0.06127 | 1 | 1 | [
"Mo",
"S",
"Se"
] |
mp-19773 | mp-19773 | GdGa2 | # generated using pymatgen
data_GdGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24817708
_cell_length_b 4.24817708
_cell_length_c 4.18271500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998560
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24817708
_cell_length_b 4.24817708
_cell_length_c 4.18271500
_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
],
[
2.0913575000000004,
1.2263432682987858,
2.124088231786342
],
[
2.091357500000001,
2.4526865365975716,
-6.164273162190934e-7
]
] | [
[
4.182715,
0,
2.561174268247811e-16
],
[
1.4085418353445514e-15,
3.679029804896357,
-2.1240894646409743
],
[
0,
0,
4.24817708
]
] | [
64,
31,
31
] | [
1,
1,
1
] | -0.654654 | 0 | 0 | 191 | 191 | [
"Gd",
"Ga"
] |
mp-568887 | mp-568887 | RbCrCl3 | # generated using pymatgen
data_RbCrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13548588
_cell_length_b 7.13548588
_cell_length_c 6.31259966
_cell_angle_alpha 88.02101880
_cell_angle_beta 88.02101880
_cell_angle_gamma 59.68358071
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbCrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.37868001
_cell_length_b 7.10133200
_cell_length_c 6.31259966
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.28165152
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.465591230120159,
4.100461660064524,
-0.0398157956217926
],
[
4.721142737221878,
2.058042893057898,
3.423638685886279
],
[
3.154417294597688,
0,
-0.10899609351270445
],
[
0,
0,
0
],
[
4.883059165370255,
1.9565261040042279,
-0.15024107759... | [
[
6.308834589195376,
0,
-0.2179921870254089
],
[
-0.12210062185333918,
6.158504553122422,
-3.5336708027101067
],
[
0,
0,
7.13548588
]
] | [
37,
37,
24,
24,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.731288 | 0.1299 | 0.028292 | 12 | 12 | [
"Cl",
"Cr",
"Rb"
] |
mp-1106164 | mp-1106164 | Dy6GaCo2 | # generated using pymatgen
data_Dy6GaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.30264251
_cell_length_b 8.30264251
_cell_length_c 8.30264251
_cell_angle_alpha 106.54120184
_cell_angle_beta 109.83188114
_cell_angle_gamma 112.08822433
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Dy6GaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.27495600
_cell_length_b 9.54434600
_cell_length_c 9.93056600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.3508499584264175,
1.8110102838846251,
5.4255761396255675
],
[
-0.7120385812468132,
4.9673062773636305,
-2.3035016681122835
],
[
2.408449480906047,
4.967299499047069,
-0.11168323362953948
],
[
1.2303618962735579,
1.811017062201186,
3.2337577051428243
... | [
[
7.810230543111531,
0,
-2.816766146097564
],
[
-4.171419165931924,
6.778316561248255,
-2.3638018923891524
],
[
0,
0,
8.30264251
]
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
31,
31,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.281069 | 0 | 0 | 71 | 71 | [
"Co",
"Dy",
"Ga"
] |
mp-24818 | mp-24818 | LiBeH3 | # generated using pymatgen
data_LiBeH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69952600
_cell_length_b 6.17787661
_cell_length_c 6.51196185
_cell_angle_alpha 96.63601795
_cell_angle_beta 100.22552359
_cell_angle_gamma 106.85435868
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiBeH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69952600
_cell_length_b 6.17787661
_cell_length_c 6.51196185
_cell_angle_alpha 96.63601795
_cell_angle_beta 100.22552359
_cell_angle_gamma 106.85435868
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.917509433338554,
1.9322024839406107,
0.3354820163750727
],
[
2.0655409375307188,
1.833405370215722,
3.6121093777823217
],
[
0.610434246168611,
3.9853774629834313,
1.3516525336794094
],
[
-0.24153424963922387,
3.8865803492585433,
4.628279895086658
],
... | [
[
4.6248816627318305,
0,
-0.8342746732358949
],
[
-1.9489064790325008,
5.818782833199154,
-0.7139252653023739
],
[
0,
0,
6.51196185
]
] | [
3,
3,
3,
3,
4,
4,
4,
4,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.325635 | 4.8943 | 0.006084 | 2 | 2 | [
"Be",
"H",
"Li"
] |
mp-1103762 | mp-1103762 | Rb3Er(PO4)2 | # generated using pymatgen
data_Rb3Er(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70991922
_cell_length_b 5.70995964
_cell_length_c 8.33556400
_cell_angle_alpha 89.99999684
_cell_angle_beta 89.99773567
_cell_angle_gamma 120.00023673
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Rb3Er(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70993943
_cell_length_b 5.70993943
_cell_length_c 8.33556400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
4.167782
],
[
5.709892044738588,
3.2966389979774475,
2.162137943691478
],
[
2.8549460223692935,
1.6483194989887235,
6.173877683399739
],
[
0,
0,
0
],
[
5.709892044738588,
3.2966389979774475,
6.509259603151478
],
[
2.85494602... | [
[
5.709918994474331,
0,
0.000225971004610486
],
[
2.854919072633549,
4.944958496966171,
0.00022565608660658572
],
[
0,
0,
8.335564
]
] | [
37,
37,
37,
68,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.970913 | 4.6194 | 0 | 164 | 164 | [
"Er",
"O",
"P",
"Rb"
] |
mp-998196 | mp-998196 | RbCuBr3 | # generated using pymatgen
data_RbCuBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18656200
_cell_length_b 5.18656200
_cell_length_c 5.18656200
_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_RbCuBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18656200
_cell_length_b 5.18656200
_cell_length_c 5.18656200
_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
],
[
2.593281,
2.593281,
2.5932810000000006
],
[
2.593281,
2.593281,
3.1758532759396473e-16
],
[
2.593281,
0,
2.593281
],
[
-1.5879266379698236e-16,
2.593281,
2.593281
]
] | [
[
5.186562,
0,
3.1758532759396473e-16
],
[
-3.1758532759396473e-16,
5.186562,
3.1758532759396473e-16
],
[
0,
0,
5.186562
]
] | [
37,
29,
35,
35,
35
] | [
1,
1,
1
] | -1.200795 | 0 | 0.008932 | 221 | 221 | [
"Rb",
"Cu",
"Br"
] |
mp-1184463 | mp-1184463 | EuAg2Pb | # generated using pymatgen
data_EuAg2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18403457
_cell_length_b 5.18403457
_cell_length_c 5.18403457
_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_EuAg2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33133200
_cell_length_b 7.33133200
_cell_length_c 7.33133200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.993003754477826,
2.1163732509080684,
5.18403457
],
[
4.489505631716738,
3.1745598763621015,
7.776051854999999
],
[
1.4965018772389134,
1.0581866254540353,
2.592017285000001
],
[
0,
0,
0
]
] | [
[
4.489505631716739,
0,
2.5920172849999994
],
[
1.4965018772389118,
4.232746501816134,
2.592017284999999
],
[
0,
0,
5.184034569999999
]
] | [
63,
47,
47,
82
] | [
1,
1,
1
] | -0.264909 | 0 | 0.016694 | 225 | 225 | [
"Ag",
"Eu",
"Pb"
] |
mp-111 | mp-111 | Ne | # generated using pymatgen
data_Ne
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04326455
_cell_length_b 3.04326455
_cell_length_c 3.04326455
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ne
_... | # generated using pymatgen
data_Ne
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30382600
_cell_length_b 4.30382600
_cell_length_c 4.30382600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ne
_... | [
[
0,
0,
0
]
] | [
[
2.6355444107366184,
0,
1.5216322749999998
],
[
0.8785148035788726,
2.484815099933554,
1.5216322750000002
],
[
0,
0,
3.04326455
]
] | [
10
] | [
1,
1,
1
] | 0 | 11.8025 | 0 | 225 | 225 | [
"Ne"
] |
mp-866826 | mp-866826 | CaSnS3 | # generated using pymatgen
data_CaSnS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34034054
_cell_length_b 7.34034054
_cell_length_c 7.34034040
_cell_angle_alpha 54.81415603
_cell_angle_beta 54.81415603
_cell_angle_gamma 54.81415303
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaSnS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75765614
_cell_length_b 6.75765614
_cell_length_c 18.65281844
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.24090924725103,
3.5722264383472266,
4.572998794872239
],
[
2.9514035811091968,
2.011689461747698,
8.988567569400841
],
[
6.917072836559188,
4.714706799338447,
8.680669490052043
],
[
1.275239991801038,
0.8692091007564762,
4.880896874221041
],
[
... | [
[
5.999167043327067,
0,
3.110612982136543
],
[
2.1931457850331593,
5.583915900094924,
3.110612982136543
],
[
0,
0,
7.3403404
]
] | [
20,
20,
50,
50,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.31585 | 1.829 | 0.072376 | 148 | 148 | [
"Ca",
"S",
"Sn"
] |
mp-867842 | mp-867842 | ScInRh2 | # generated using pymatgen
data_ScInRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56976808
_cell_length_b 4.56976808
_cell_length_c 4.56976808
_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_ScInRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46262800
_cell_length_b 6.46262800
_cell_length_c 6.46262800
_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
],
[
2.638356831122159,
1.8656000064763294,
4.569768079999999
],
[
3.9575352466832383,
2.798400009714494,
6.85465212
],
[
1.3191784155610795,
0.9328000032381651,
2.28488404
]
] | [
[
3.9575352466832383,
0,
2.28488404
],
[
1.3191784155610795,
3.731200012952659,
2.28488404
],
[
0,
0,
4.569768079999999
]
] | [
21,
49,
45,
45
] | [
1,
1,
1
] | -0.832064 | 0 | 0 | 225 | 225 | [
"Sc",
"In",
"Rh"
] |
mp-754322 | mp-754322 | Sr2CuO4 | # generated using pymatgen
data_Sr2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80043879
_cell_length_b 6.80043879
_cell_length_c 6.80043879
_cell_angle_alpha 146.50007183
_cell_angle_beta 146.50007183
_cell_angle_gamma 48.10458215
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91971400
_cell_length_b 3.91971400
_cell_length_c 12.41996599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2269173188527938,
1.3435747137860596,
4.076609190364165
],
[
2.186505595335132,
2.3944022831064866,
0.464540412559711
],
[
0,
0,
0
],
[
1.5367196265304466,
3.7379769968925456,
5.1059718996390835
],
[
0.5382387653778946,
0.5894154268010073,
... | [
[
3.7534065753149575,
0,
-1.1296445934304167
],
[
-0.339983661127032,
3.7379769968925456,
-1.1296445936457082
],
[
0,
0,
6.80043879
]
] | [
38,
38,
29,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.186593 | 0 | 0 | 139 | 139 | [
"Sr",
"Cu",
"O"
] |
mp-1184134 | mp-1184134 | Er2CdOs | # generated using pymatgen
data_Er2CdOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97271995
_cell_length_b 4.97271995
_cell_length_c 4.97271995
_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_Er2CdOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03248800
_cell_length_b 7.03248800
_cell_length_c 7.03248800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.306501802605683,
3.0451566278145696,
7.459079924999999
],
[
1.435500600868561,
1.015052209271523,
2.486359975
],
[
2.8710012017371223,
2.030104418543047,
4.97271995
],
[
0,
0,
0
]
] | [
[
4.306501802605684,
0,
2.4863599749999996
],
[
1.43550060086856,
4.060208837086092,
2.486359975
],
[
0,
0,
4.972719949999999
]
] | [
68,
68,
48,
76
] | [
1,
1,
1
] | -0.248889 | 0 | 0.072464 | 225 | 225 | [
"Cd",
"Er",
"Os"
] |
mp-1205540 | mp-1205540 | MgRe(PbO3)2 | # generated using pymatgen
data_MgRe(PbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68223797
_cell_length_b 5.68223797
_cell_length_c 5.68223797
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_MgRe(PbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03589800
_cell_length_b 8.03589800
_cell_length_c 8.03589800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.2806416215790133,
2.3197639372613508,
5.68223797
],
[
0,
0,
0
],
[
4.92096243236852,
3.479645905892027,
8.523356955
],
[
1.6403208107895064,
1.1598819686306756,
2.841118984999999
],
[
2.430338680965192,
3.522273888003142,
4.209470075031... | [
[
4.920962432368519,
0,
2.8411189850000005
],
[
1.6403208107895064,
4.639527874522702,
2.8411189850000005
],
[
0,
0,
5.68223797
]
] | [
12,
75,
82,
82,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.031038 | 0 | 0.038321 | 225 | 225 | [
"Mg",
"O",
"Pb",
"Re"
] |
mp-1096840 | mp-1096840 | Ba | # generated using pymatgen
data_Ba
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38395918
_cell_length_b 4.38395918
_cell_length_c 7.27813400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.90960918
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba
... | # generated using pymatgen
data_Ba
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90869000
_cell_length_b 7.26506400
_cell_length_c 7.27813400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba
_... | [
[
0.703159879422982,
1.040705672310168,
5.4586005
],
[
2.0449539261149168,
3.026616297089012,
1.8195334999999995
]
] | [
[
4.38395918,
0,
2.6844007886898277e-16
],
[
-1.635845374462101,
4.067321969399179,
2.6844007886898277e-16
],
[
0,
0,
7.278134
]
] | [
56,
56
] | [
1,
1,
1
] | 0.000071 | 0 | 0.000071 | 63 | 63 | [
"Ba"
] |
mp-30750 | mp-30750 | CeAl4Ni | # generated using pymatgen
data_CeAl4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06557407
_cell_length_b 8.06557407
_cell_length_c 6.59465200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.40380133
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeAl4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12011600
_cell_length_b 15.59610799
_cell_length_c 6.59465200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.5274250199938217,
1.648663,
5.286987259308249
],
[
0.4560344014903521,
4.945989000000001,
1.7262527990417673
],
[
1.9917297107420864,
7.983333761473671e-32,
-0.5261670058249921
],
[
1.9917297107420868,
3.297326,
-0.5261670058249919
],
[
3.67520... | [
[
3.9834594214841728,
0,
-1.0523340116499844
],
[
1.060500924793533e-15,
6.594652,
4.0380597316453454e-16
],
[
0,
0,
8.06557407
]
] | [
58,
58,
13,
13,
13,
13,
13,
13,
13,
13,
28,
28
] | [
1,
1,
1
] | -0.535697 | 0 | 0 | 63 | 63 | [
"Ce",
"Al",
"Ni"
] |
mp-1129 | mp-1129 | ScIr | # generated using pymatgen
data_ScIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23251200
_cell_length_b 3.23251200
_cell_length_c 3.23251200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc... | # generated using pymatgen
data_ScIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23251200
_cell_length_b 3.23251200
_cell_length_c 3.23251200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc... | [
[
1.616256,
1.616256,
1.6162560000000001
],
[
0,
0,
0
]
] | [
[
3.232512,
0,
1.9793427370027044e-16
],
[
-1.9793427370027044e-16,
3.232512,
1.9793427370027044e-16
],
[
0,
0,
3.232512
]
] | [
21,
77
] | [
1,
1,
1
] | -1.058468 | 0 | 0 | 221 | 221 | [
"Sc",
"Ir"
] |
mp-1186766 | mp-1186766 | Ta2MoIr | # generated using pymatgen
data_Ta2MoIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54189111
_cell_length_b 4.54189111
_cell_length_c 4.54189111
_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_Ta2MoIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42320401
_cell_length_b 6.42320401
_cell_length_c 6.42320401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9333930824827035,
2.781328921695776,
6.812836664999999
],
[
1.3111310274942343,
0.9271096405652581,
2.270945555
],
[
0,
0,
0
],
[
2.622262054988469,
1.8542192811305171,
4.54189111
]
] | [
[
3.9333930824827026,
0,
2.2709455549999995
],
[
1.3111310274942352,
3.7084385622610343,
2.2709455549999995
],
[
0,
0,
4.54189111
]
] | [
73,
73,
42,
77
] | [
1,
1,
1
] | -0.389987 | 0 | 0 | 225 | 225 | [
"Ir",
"Mo",
"Ta"
] |
mp-1226803 | mp-1226803 | CeTiFe11 | # generated using pymatgen
data_CeTiFe11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67318600
_cell_length_b 6.50249524
_cell_length_c 6.50249524
_cell_angle_alpha 96.74927662
_cell_angle_beta 111.05954936
_cell_angle_gamma 68.94045064
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CeTiFe11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67318600
_cell_length_b 8.52435800
_cell_length_c 8.63865800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1368444680396492,
6.026348539475385,
0.9530714024023664
],
[
0.7971037983115196,
2.2479995070356127,
4.4324017688215935
],
[
3.8309414077903448,
4.654516078287009,
3.0559631586187987
],
[
2.670501222133811,
1.381831929966467,
6.069646976388753
],
[... | [
[
4.361052514067786,
0,
1.6792523217608037
],
[
2.1514853256809077,
6.067638821656759,
0.9150488345034692
],
[
0,
0,
6.502494521336282
]
] | [
58,
22,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.058144 | 0 | 0.026094 | 44 | 44 | [
"Ce",
"Fe",
"Ti"
] |
mp-34492 | mp-34492 | Na2TbO3 | # generated using pymatgen
data_Na2TbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90616174
_cell_length_b 5.90616174
_cell_length_c 5.91680117
_cell_angle_alpha 79.26935892
_cell_angle_beta 79.26935892
_cell_angle_gamma 118.56335300
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na2TbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03394600
_cell_length_b 10.15492401
_cell_length_c 5.91680117
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.37669005
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-2.36785955961727,
4.520965352769051,
3.3379203496548473
],
[
3.6194516685901728,
1.2081174742609444,
3.3379203496548473
],
[
5.088172567487303,
0.3954573788396796,
0.37951976465484716
],
[
-0.8991386607201407,
3.708305257347785,
0.3795197646548474
],
... | [
[
5.802882838358711,
0,
-1.099680527845153
],
[
-3.082569830488678,
4.91642273160873,
-1.099680527845153
],
[
0,
0,
5.91680117
]
] | [
11,
11,
11,
11,
65,
65,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.446698 | 0 | 0.077606 | 15 | 15 | [
"Na",
"O",
"Tb"
] |
mp-3210 | mp-3210 | Ca(CoP)2 | # generated using pymatgen
data_Ca(CoP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51376714
_cell_length_b 5.51376714
_cell_length_c 5.51376714
_cell_angle_alpha 139.12879496
_cell_angle_beta 139.12879496
_cell_angle_gamma 59.17852004
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ca(CoP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85031200
_cell_length_b 3.85031200
_cell_length_c 9.58940599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0.5263146310816925,
2.6797893707696616,
1.4125302354319385
],
[
2.5807671640575234,
0.8932631235898874,
1.4125302356039027
],
[
1.9602081912446097,
2.25418164985153,
-0.2529342214392644
],
[
1.146873603894607,
1.318870844508019,
... | [
[
3.6079934305454393,
0,
-1.344353334310115
],
[
-0.5009116354062231,
3.5730524943595485,
-1.3443533346540433
],
[
0,
0,
5.51376714
]
] | [
20,
27,
27,
15,
15
] | [
1,
1,
1
] | -0.853747 | 0 | 0 | 139 | 139 | [
"Ca",
"Co",
"P"
] |
mp-1639759 | mp-1639759 | CaLaVFeO6 | # generated using pymatgen
data_CaLaVFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52595428
_cell_length_b 7.70377337
_cell_length_c 5.59398200
_cell_angle_alpha 90.00004303
_cell_angle_beta 90.00025761
_cell_angle_gamma 89.80854032
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CaLaVFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52595428
_cell_length_b 5.59398200
_cell_length_c 9.46571639
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.52559474
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.6900190226223244,
2.5711507586693156,
5.784090005230595
],
[
5.452919438410831,
0.22586821121165582,
1.9414838163660377
],
[
0.06171126358158482,
5.419405009687755,
5.785404765174923
],
[
2.824711607113045,
2.97150645642316,
1.9428298008491032
],
[... | [
[
5.525923427789899,
0,
0.018465504407986263
],
[
-0.00002513744300564541,
5.593981999941943,
-0.0000042011653824077774
],
[
0,
0,
7.70377337
]
] | [
20,
20,
57,
57,
23,
23,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.889008 | 1.0718 | 0.011954 | 7 | 7 | [
"Ca",
"Fe",
"La",
"O",
"V"
] |
mp-1206169 | mp-1206169 | SrCuSi | # generated using pymatgen
data_SrCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09421371
_cell_length_b 4.09421371
_cell_length_c 9.34913900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999535
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09421371
_cell_length_b 4.09421371
_cell_length_c 9.34913900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
4.6745695
],
[
2.0471069988803414,
1.181897666104392,
2.3372847500000007
],
[
-4.4234590069079773e-16,
2.3637953322087846,
7.01185425
],
[
2.0471069988803414,
1.181897666104392,
7.01185425
],
[
-4.42345900690797... | [
[
4.094213997760682,
0,
1.159796432980399e-15
],
[
-2.0471069988803414,
3.5456929983131773,
2.506982857488355e-16
],
[
0,
0,
9.349139
]
] | [
38,
38,
29,
29,
14,
14
] | [
1,
1,
1
] | -0.315762 | 0 | 0 | 194 | 194 | [
"Cu",
"Si",
"Sr"
] |
mp-1188102 | mp-1188102 | V5Si3 | # generated using pymatgen
data_V5Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04540586
_cell_length_b 7.04540586
_cell_length_c 7.04540586
_cell_angle_alpha 127.91302548
_cell_angle_beta 127.91302548
_cell_angle_gamma 76.76596575
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V5Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18661600
_cell_length_b 6.18661600
_cell_length_c 11.04547599
_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
],
[
2.1155376121269858,
2.6988101003725053,
-2.7162535597144313
],
[
-0.16484734873502116,
0.9866255988739795,
4.374602178044461
],
[
3.1129844056411518,
2.77433899984153,
1.6583486181506975
],
[
2.8384222354814077,
0.075528899469026... | [
[
5.558433599736844,
0,
-2.716253560245643
],
[
-1.3273583754828724,
5.39762020074501,
-2.716253559183219
],
[
0,
0,
7.04540586
]
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.52309 | 0 | 0.033675 | 140 | 140 | [
"Si",
"V"
] |
mp-865977 | mp-865977 | LuCdAg2 | # generated using pymatgen
data_LuCdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89650516
_cell_length_b 4.89650516
_cell_length_c 4.89650516
_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_LuCdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92470401
_cell_length_b 6.92470401
_cell_length_c 6.92470401
_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
],
[
2.826998572214392,
1.9989898608174839,
4.89650516
],
[
4.240497858321588,
2.998484791226226,
7.3447577399999995
],
[
1.4134992861071958,
0.999494930408741,
2.44825258
]
] | [
[
4.2404978583215875,
0,
2.4482525799999997
],
[
1.4134992861071969,
3.9979797216349677,
2.4482525799999997
],
[
0,
0,
4.89650516
]
] | [
71,
48,
47,
47
] | [
1,
1,
1
] | -0.273314 | 0 | 0 | 225 | 225 | [
"Ag",
"Cd",
"Lu"
] |
mp-1220166 | mp-1220166 | NdAlGa | # generated using pymatgen
data_NdAlGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22706000
_cell_length_b 4.35809702
_cell_length_c 4.35779784
_cell_angle_alpha 60.00733277
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdAlGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35794743
_cell_length_b 4.35794743
_cell_length_c 4.22706000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.3110038200454593e-16,
3.774155653131123,
2.1796396969349243
],
[
2.11353,
1.2583965985217855,
2.1792528935844526
],
[
2.11353,
2.516161640471813,
0.0007732887639421436
]
] | [
[
4.22706,
0,
2.5883277494019054e-16
],
[
-2.311056974355869e-16,
3.7742424607077187,
-2.1784159065935067
],
[
0,
0,
4.35809702
]
] | [
60,
13,
31
] | [
1,
1,
1
] | -0.595879 | 0 | 0.00156 | 187 | 187 | [
"Al",
"Ga",
"Nd"
] |
mp-1309481 | mp-1309481 | Na2CoO3 | # generated using pymatgen
data_Na2CoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31403500
_cell_length_b 6.25130260
_cell_length_c 5.18793800
_cell_angle_alpha 90.00030945
_cell_angle_beta 90.00041855
_cell_angle_gamma 59.66681108
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na2CoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31403500
_cell_length_b 10.79103800
_cell_length_c 5.18793800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.488187983544806,
2.6978835069392084,
-0.4554270314804926
],
[
5.0821747611006485,
4.525005424903052,
0.6136228372179854
],
[
2.4882268790940647,
0.9247138093949133,
2.5750168482812716
],
[
5.082192904977544,
2.751824827920289,
3.6440790934025755
],
... | [
[
5.187937999989856,
0,
-0.000010259051606130146
],
[
-0.00003981897248519482,
5.449719234297964,
-3.062571544062933
],
[
0,
0,
6.251238702447803
]
] | [
11,
11,
11,
11,
27,
27,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.478441 | 0.6754 | 0.046854 | 36 | 36 | [
"Co",
"Na",
"O"
] |
mp-2330 | mp-2330 | Nb2Se3 | # generated using pymatgen
data_Nb2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46735400
_cell_length_b 6.63692900
_cell_length_c 9.31098510
_cell_angle_alpha 75.84675360
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nb2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63692900
_cell_length_b 3.46735400
_cell_length_c 9.31098510
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.15324640
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6005154999999998,
0.7340743391024283,
5.730519828491567
],
[
0.8668385,
5.701392001753636,
1.9576283953099443
],
[
2.6005154999999998,
2.051832604387821,
-0.4997866321178164
],
[
0.8668385000000001,
4.383633736468244,
8.187934855919327
],
[
2.6... | [
[
3.467354,
0,
2.1231419888053858e-16
],
[
-3.9405866276749547e-16,
6.435466340856065,
-1.622836876198489
],
[
0,
0,
9.3109851
]
] | [
41,
41,
41,
41,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.124042 | 0 | 0.016646 | 11 | 11 | [
"Nb",
"Se"
] |
mp-1219772 | mp-1219772 | PrYCo4 | # generated using pymatgen
data_PrYCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14131684
_cell_length_b 5.14131684
_cell_length_c 5.14131684
_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_PrYCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27092000
_cell_length_b 7.27092000
_cell_length_c 7.27092000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.452510992344734,
3.148400715994606,
7.711975259999999
],
[
0,
0,
0
],
[
2.968340661563156,
3.6799976822212415,
5.141316839999999
],
[
2.223020004851264,
1.5719125201436797,
3.8503835946444003
],
[
2.223020004851264,
1.5719125201436797,
... | [
[
4.452510992344735,
0,
2.5706584199999996
],
[
1.4841703307815775,
4.197867621326141,
2.5706584199999996
],
[
0,
0,
5.14131684
]
] | [
59,
39,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.047779 | 0 | 0.066329 | 216 | 216 | [
"Co",
"Pr",
"Y"
] |
mp-3088 | mp-3088 | LaBRh3 | # generated using pymatgen
data_LaBRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29026900
_cell_length_b 4.29026900
_cell_length_c 4.29026900
_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_LaBRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29026900
_cell_length_b 4.29026900
_cell_length_c 4.29026900
_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
],
[
2.1451345,
2.1451345,
2.1451345000000006
],
[
-1.313516049582779e-16,
2.1451345,
2.1451345
],
[
2.1451345,
2.1451345,
2.627032099165558e-16
],
[
2.1451345,
0,
2.1451345
]
] | [
[
4.290269,
0,
2.627032099165558e-16
],
[
-2.627032099165558e-16,
4.290269,
2.627032099165558e-16
],
[
0,
0,
4.290269
]
] | [
57,
5,
45,
45,
45
] | [
1,
1,
1
] | -0.697831 | 0 | 0 | 221 | 221 | [
"La",
"B",
"Rh"
] |
mp-8842 | mp-8842 | CaSiPd | # generated using pymatgen
data_CaSiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76865600
_cell_length_b 5.91284700
_cell_length_c 7.80388824
_cell_angle_alpha 63.81287334
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaSiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91284700
_cell_length_b 5.76865600
_cell_length_c 7.80388824
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.18712666
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.037674986303999,
3.799353354512568,
5.224636715949031
],
[
3.6153090136959998,
1.0111440898352357,
2.4949742804141786
],
[
0.7309810136959999,
1.7770651748420982,
0.23468815512067376
],
[
2.153346986304,
4.56527443951943,
2.964350590655526
],
[
... | [
[
5.768656,
0,
3.532283052891087e-16
],
[
-3.414571551340091e-16,
5.576418529354665,
-1.9660406991918962
],
[
0,
0,
7.425365570261601
]
] | [
20,
20,
20,
20,
14,
14,
14,
14,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.762179 | 0 | 0.002192 | 14 | 14 | [
"Ca",
"Si",
"Pd"
] |
mp-10047 | mp-10047 | Ca5As3 | # generated using pymatgen
data_Ca5As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.52900165
_cell_length_b 8.52900165
_cell_length_c 6.80417000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999731
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca5As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.52900165
_cell_length_b 8.52900165
_cell_length_c 6.80417000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.804170000000002,
4.924221532023303,
-2.3118903237231058e-7
],
[
3.402085000000001,
2.4621107660116515,
4.2645007094054845
],
[
6.804170000000001,
2.4621107660116515,
4.2645007094054845
],
[
3.402085000000002,
4.924221532023303,
-2.311890328163998e-7
... | [
[
6.80417,
0,
4.166352505677223e-16
],
[
2.8279080636129788e-15,
7.3863322980349535,
-4.264501171783548
],
[
0,
0,
8.52900165
]
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -1.108326 | 0 | 0 | 193 | 193 | [
"As",
"Ca"
] |
mp-973748 | mp-973748 | LiIn3 | # generated using pymatgen
data_LiIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69079180
_cell_length_b 5.69079180
_cell_length_c 5.69079180
_cell_angle_alpha 133.57358633
_cell_angle_beta 133.57358633
_cell_angle_gamma 67.75478958
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48609400
_cell_length_b 4.48609400
_cell_length_c 9.44935800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
0,
0,
0
],
[
2.902605388956605,
1.013144620538959,
1.0771850724451213
],
[
0.46197604640115386,
3.039433861616877,
1.0771850725765433
],
[
1.6822907176788795,
2.026289241077918,
-1.7682108274891677
]
] | [
[
4.122920060234331,
0,
-1.7682108276205897
],
[
-0.7583386248765719,
4.052578482155836,
-1.768210827357746
],
[
0,
0,
5.6907918
]
] | [
3,
49,
49,
49
] | [
1,
1,
1
] | -0.123014 | 0 | 0.008618 | 139 | 139 | [
"In",
"Li"
] |
mp-775190 | mp-775190 | Li2V3CuO8 | # generated using pymatgen
data_Li2V3CuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91974478
_cell_length_b 5.91974478
_cell_length_c 5.91974456
_cell_angle_alpha 59.61654848
_cell_angle_beta 59.61654848
_cell_angle_gamma 59.61655246
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li2V3CuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88540177
_cell_length_b 5.88540177
_cell_length_c 14.54223289
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
5.9914823417789895,
4.224417456605796,
7.301017707131215
],
[
3.4116847248761437,
2.4054782583107484,
5.884345860160568
],
[
3.4189774920211016,
2.410620173295509,
2.94871867794038
],
[
4.265923698084536,
4.785588453357107,
4.393259528302654
],
[
... | [
[
5.106725780868663,
0,
2.925628653868677
],
[
1.715320191964894,
4.8100233720873105,
2.925628653868677
],
[
0,
0,
5.91974456
]
] | [
3,
3,
23,
23,
23,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.216818 | 0 | 0.067677 | 160 | 160 | [
"Cu",
"Li",
"O",
"V"
] |
mp-862336 | mp-862336 | Sc2IrPd | # generated using pymatgen
data_Sc2IrPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62855553
_cell_length_b 4.62855553
_cell_length_c 4.62855553
_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_Sc2IrPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54576600
_cell_length_b 6.54576600
_cell_length_c 6.54576600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.008446671806945,
2.8343998236593393,
6.942833294999999
],
[
1.336148890602315,
0.9447999412197788,
2.314277764999999
],
[
2.6722977812046302,
1.8895998824395595,
4.628555529999998
],
[
0,
0,
0
]
] | [
[
4.008446671806946,
0,
2.3142777649999995
],
[
1.3361488906023147,
3.779199764879119,
2.314277764999999
],
[
0,
0,
4.62855553
]
] | [
21,
21,
77,
46
] | [
1,
1,
1
] | -1.000161 | 0 | 0 | 225 | 225 | [
"Sc",
"Ir",
"Pd"
] |
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