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-1217815 | mp-1217815 | TaTiTe4 | # generated using pymatgen
data_TaTiTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73798286
_cell_length_b 3.73798262
_cell_length_c 14.13277958
_cell_angle_alpha 89.97112850
_cell_angle_beta 89.97112916
_cell_angle_gamma 59.94067629
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaTiTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73630655
_cell_length_b 3.73630655
_cell_length_c 14.13277958
_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,
7.066389789999999
],
[
1.8673153171200854,
1.0800087515796273,
1.8108393994196736
],
[
1.8673153170738,
1.0793848671264286,
8.80392209883935
],
[
1.6015805614563968e-7,
2.1587697342528576,
5.330741017808968
],
[
... | [
[
3.734630473989543,
0,
-4.293752902668269e-8
],
[
-1.8673149967576876,
3.2381546013792866,
0.0018835795858475944
],
[
0,
0,
14.13277958
]
] | [
73,
22,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.790693 | 0 | 0.020463 | 164 | 164 | [
"Ta",
"Te",
"Ti"
] |
mp-1078854 | mp-1078854 | ErNiGe3 | # generated using pymatgen
data_ErNiGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.97493954
_cell_length_b 10.97493954
_cell_length_c 4.07091100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 158.50639805
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_ErNiGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09297600
_cell_length_b 21.56489599
_cell_length_c 4.07091100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0354555000000003,
3.341511148728505,
6.630670755779874
],
[
2.0354555,
0.6796773678213175,
3.581054897655164
],
[
4.070911,
2.4576297856597553,
1.9737146262716923
],
[
4.070911,
1.563558730890068,
8.238011027163346
],
[
4.070911000000001,
2... | [
[
4.070911,
0,
2.492714062881875e-16
],
[
6.466564332083363e-16,
4.021188516549823,
-0.7632138865649619
],
[
0,
0,
10.97493954
]
] | [
68,
68,
28,
28,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.552305 | 0 | 0.00083 | 65 | 65 | [
"Er",
"Ge",
"Ni"
] |
mp-34783 | mp-34783 | Ga2CuO4 | # generated using pymatgen
data_Ga2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03773633
_cell_length_b 6.03773633
_cell_length_c 6.03773633
_cell_angle_alpha 123.43040421
_cell_angle_beta 121.79098109
_cell_angle_gamma 85.54100065
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ga2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72201800
_cell_length_b 5.87356000
_cell_length_c 8.86435800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.10274811763673673,
1.9051586836608483,
0.19094531629237219
],
[
3.398761323404407,
2.991099867786314,
0.278462632385675
],
[
2.519413426839154,
3.764390255414679e-17,
4.6820341165253
],
[
1.7507547205205716,
2.448129275723581,
-2.7841641906609764
],
... | [
[
5.038826853678309,
0,
-2.7114044269494006
],
[
-1.5373174126371647,
4.896258551447162,
-2.8569239543725526
],
[
0,
0,
6.03773633
]
] | [
31,
31,
31,
31,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.833723 | 0.0437 | 0.056359 | 74 | 74 | [
"Cu",
"Ga",
"O"
] |
mp-1217314 | mp-1217314 | TeMo2Se3 | # generated using pymatgen
data_TeMo2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38415594
_cell_length_b 3.38415594
_cell_length_c 14.59042700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999888
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_TeMo2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38415594
_cell_length_b 3.38415594
_cell_length_c 14.59042700
_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,
12.733736802542
],
[
0,
0,
3.6660928210090002
],
[
9.849840943880129e-16,
1.953843331913268,
10.839023952322
],
[
9.849840943880129e-16,
1.953843331913268,
2.012034473727003
],
[
9.849840943880129e-16,
1.953843331913268,
5.323083844... | [
[
3.3841559972896786,
0,
9.586533719176683e-16
],
[
-1.6920779986448378,
2.9307649978699017,
2.072197869868251e-16
],
[
0,
0,
14.590427
]
] | [
52,
42,
42,
34,
34,
34
] | [
1,
1,
1
] | -0.860644 | 0.9493 | 0.019326 | 156 | 156 | [
"Mo",
"Se",
"Te"
] |
mp-1018792 | mp-1018792 | LuS2 | # generated using pymatgen
data_LuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79471900
_cell_length_b 3.79471900
_cell_length_c 7.81157400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu... | # generated using pymatgen
data_LuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79471900
_cell_length_b 3.79471900
_cell_length_c 7.81157400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu... | [
[
-1.1617976192534112e-16,
1.8973595,
5.67702234663
],
[
1.8973595,
0,
2.1345516533700004
],
[
-1.1617976192534112e-16,
1.8973595,
2.8824473712780003
],
[
1.8973595,
0,
4.929126628722
],
[
0,
0,
0
],
[
1.8973594999999999,
1.8973... | [
[
3.794719,
0,
2.3235952385068225e-16
],
[
-2.3235952385068225e-16,
3.794719,
2.3235952385068225e-16
],
[
0,
0,
7.811574
]
] | [
71,
71,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.935816 | 0 | 0.021539 | 129 | 129 | [
"Lu",
"S"
] |
mp-1227176 | mp-1227176 | CaEuS2 | # generated using pymatgen
data_CaEuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11689700
_cell_length_b 4.11689700
_cell_length_c 5.83216000
_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_CaEuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11689700
_cell_length_b 4.11689700
_cell_length_c 5.83216000
_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
],
[
2.0584485,
2.0584485,
2.9160800000000004
],
[
0,
0,
2.91608
],
[
2.0584485,
2.0584485,
2.52087236673467e-16
]
] | [
[
4.116897,
0,
2.52087236673467e-16
],
[
-2.52087236673467e-16,
4.116897,
2.52087236673467e-16
],
[
0,
0,
5.83216
]
] | [
20,
63,
16,
16
] | [
1,
1,
1
] | -2.379089 | 0 | 0.015843 | 123 | 123 | [
"Ca",
"Eu",
"S"
] |
mp-999552 | mp-999552 | MnGaFeCo | # generated using pymatgen
data_MnGaFeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04188883
_cell_length_b 4.04188883
_cell_length_c 4.04188883
_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_MnGaFeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71609400
_cell_length_b 5.71609400
_cell_length_c 5.71609400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.333585604035042,
1.650094205092483,
4.041888830000001
],
[
0,
0,
0
],
[
1.166792802017521,
0.8250471025462415,
2.0209444150000007
],
[
3.500378406052563,
2.475141307638725,
6.062833245000001
]
] | [
[
3.5003784060525627,
0,
2.0209444150000007
],
[
1.1667928020175211,
3.3001884101849672,
2.0209444150000007
],
[
0,
0,
4.04188883
]
] | [
25,
31,
26,
27
] | [
1,
1,
1
] | -0.13432 | 0 | 0.044234 | 216 | 216 | [
"Co",
"Fe",
"Ga",
"Mn"
] |
mp-1229036 | mp-1229036 | AgSbTe3Pb | # generated using pymatgen
data_AgSbTe3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67215660
_cell_length_b 7.67215660
_cell_length_c 7.67215660
_cell_angle_alpha 146.26692663
_cell_angle_beta 131.48039639
_cell_angle_gamma 60.39633647
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_AgSbTe3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45205000
_cell_length_b 6.30459200
_cell_length_c 13.26195001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.470172404403389,
5.685754100100401,
3.7735547295858654
],
[
2.329014697482581,
3.816007772006461,
0.00966055580538452
],
[
2.668589161287804,
0.8820192004671243,
1.1296830895222285
],
[
-0.3520850621909554,
2.913490400907778,
-1.1612863906657878
],
... | [
[
4.260537076496778,
0,
-1.291732576886815
],
[
-0.7853708582377509,
5.693936286544165,
-2.5903981372951987
],
[
0,
0,
7.6721566
]
] | [
47,
51,
52,
52,
52,
82
] | [
1,
1,
1
] | -0.370029 | 0 | 0.045851 | 44 | 44 | [
"Ag",
"Pb",
"Sb",
"Te"
] |
mp-1113637 | mp-1113637 | Rb2SbAuI6 | # generated using pymatgen
data_Rb2SbAuI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.49524592
_cell_length_b 8.49524592
_cell_length_c 8.49524592
_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_Rb2SbAuI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.01409200
_cell_length_b 12.01409200
_cell_length_c 12.01409200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.4523662593720355,
1.7340848119550551,
4.247622960000002
],
[
7.357098778116105,
5.202254435865161,
12.74286888
],
[
0,
0,
0
],
[
4.90473251874407,
3.468169623910107,
8.49524592
],
[
3.6930772067785718,
5.181708999013118,
6.3965973584150... | [
[
7.357098778116105,
0,
4.247622960000001
],
[
2.452366259372035,
6.936339247820214,
4.247622960000001
],
[
0,
0,
8.495245919999999
]
] | [
37,
37,
51,
79,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.939175 | 0.5175 | 0.068316 | 225 | 225 | [
"Au",
"I",
"Rb",
"Sb"
] |
mp-27999 | mp-27999 | K5CuSb2 | # generated using pymatgen
data_K5CuSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.07547768
_cell_length_b 10.07547768
_cell_length_c 10.07547754
_cell_angle_alpha 34.62386745
_cell_angle_beta 34.62386745
_cell_angle_gamma 34.62386206
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_K5CuSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99639443
_cell_length_b 5.99639443
_cell_length_c 28.38603534
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.1545196805489,
2.5541256868889106,
6.822108216169892
],
[
3.031486538581644,
1.863704647711848,
10.425108785012993
],
[
5.2775528225161565,
3.244546726065973,
3.219107647326796
],
[
1.8013415702104756,
1.1074331400754154,
4.296276143699359
],
[
... | [
[
5.724751265915671,
0,
1.7843694461698922
],
[
2.584288095182129,
5.108251373777821,
1.7843694461698922
],
[
0,
0,
10.07547754
]
] | [
19,
19,
19,
19,
19,
29,
51,
51
] | [
1,
1,
1
] | -0.407058 | 0.9029 | 0 | 166 | 166 | [
"Cu",
"K",
"Sb"
] |
mp-1220426 | mp-1220426 | NbNi6Mo | # generated using pymatgen
data_NbNi6Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24673500
_cell_length_b 4.50952400
_cell_length_c 5.06007700
_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_NbNi6Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24673500
_cell_length_b 4.50952400
_cell_length_c 5.06007700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-9.552286025118904e-17,
1.560006694464,
9.552286025118904e-17
],
[
-9.204290220463614e-17,
1.5031746666666665,
2.5300385
],
[
2.1233675,
3.062332067444,
3.1753251883050547e-16
],
[
2.1233675,
0.705420329796,
3.771386709794
],
[
2.1233675,
0.7... | [
[
4.246735,
0,
2.6003752122885176e-16
],
[
-2.7612870661390844e-16,
4.509524,
2.7612870661390844e-16
],
[
0,
0,
5.060077
]
] | [
41,
28,
28,
28,
28,
28,
28,
42
] | [
1,
1,
1
] | -0.196137 | 0 | 0 | 25 | 25 | [
"Mo",
"Nb",
"Ni"
] |
mp-1274387 | mp-1274387 | La2ZnCoO6 | # generated using pymatgen
data_La2ZnCoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46786477
_cell_length_b 7.82856175
_cell_length_c 5.58973052
_cell_angle_alpha 89.93786310
_cell_angle_beta 90.05019982
_cell_angle_gamma 91.78988851
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La2ZnCoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59276055
_cell_length_b 5.59276055
_cell_length_c 13.24871868
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.7441586374475344,
5.588909148292069,
2.0318135215739175
],
[
0.013642854433080477,
2.793168937338953,
5.853086159085413
],
[
2.7163278832458415,
0.0008216896114822101,
5.961471491451049
],
[
5.446843675681112,
2.7965507211141016,
2.140198866063605
],... | [
[
5.465196933896198,
0,
0.17078529426958253
],
[
-0.0047104084924137896,
5.589725248178303,
-0.006062025182590933
],
[
0,
0,
7.82856175
]
] | [
57,
57,
57,
57,
30,
30,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.656313 | 0 | 0 | 148 | 148 | [
"Co",
"La",
"O",
"Zn"
] |
mp-1184950 | mp-1184950 | KZrO3 | # generated using pymatgen
data_KZrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23828500
_cell_length_b 4.23828500
_cell_length_c 4.23828500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KZrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23828500
_cell_length_b 4.23828500
_cell_length_c 4.23828500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
0,
0,
0
],
[
2.1191425,
2.1191425,
2.1191425000000006
],
[
2.1191425,
2.1191425,
2.59520107956212e-16
],
[
2.1191425,
0,
2.1191425
],
[
-1.29760053978106e-16,
2.1191425,
2.1191425
]
] | [
[
4.238285,
0,
2.59520107956212e-16
],
[
-2.59520107956212e-16,
4.238285,
2.59520107956212e-16
],
[
0,
0,
4.238285
]
] | [
19,
40,
8,
8,
8
] | [
1,
1,
1
] | -2.799207 | 0 | 0.066308 | 221 | 221 | [
"K",
"O",
"Zr"
] |
mp-1208154 | mp-1208154 | Tl2VF6 | # generated using pymatgen
data_Tl2VF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12359988
_cell_length_b 6.12359988
_cell_length_c 6.12359988
_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_Tl2VF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.66007800
_cell_length_b 8.66007800
_cell_length_c 8.66007800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.30319305869134,
3.7499237737420743,
9.18539982
],
[
1.76773101956378,
1.2499745912473585,
3.0617999399999993
],
[
0,
0,
0
],
[
2.536994527347349,
3.9119954792432083,
4.3942034198898
],
[
4.533929550907769,
1.0879028857462263,
7.85299634... | [
[
5.30319305869134,
0,
3.061799940000001
],
[
1.7677310195637799,
4.999898364989432,
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],
[
0,
0,
6.1235998799999996
]
] | [
81,
81,
23,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.592473 | 0 | 0 | 225 | 225 | [
"F",
"Tl",
"V"
] |
mp-752582 | mp-752582 | Li4VO4F | # generated using pymatgen
data_Li4VO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26241382
_cell_length_b 5.26241382
_cell_length_c 8.97108842
_cell_angle_alpha 89.59601051
_cell_angle_beta 89.59601051
_cell_angle_gamma 109.85544632
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li4VO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04766400
_cell_length_b 8.61381199
_cell_length_c 8.97108842
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.70307994
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.0038671180096227597,
1.7937301375410002,
5.206104183042349
],
[
4.211375554123863,
1.2599996645186589,
2.2983632058231427
],
[
-0.13245210516952285,
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8.62157088658289
],
[
2.521279295477472,
0.7698480156226699,
4.136026676582891
],
... | [
[
5.262283007853934,
0,
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],
[
-1.7876758162378863,
4.949326987660692,
0.03710469213912803
],
[
0,
0,
8.97108842
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.606235 | 4.0584 | 0.029151 | 9 | 9 | [
"F",
"Li",
"O",
"V"
] |
mp-1542939 | mp-1542939 | BaMo(PO4)2 | # generated using pymatgen
data_BaMo(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97427562
_cell_length_b 5.00243597
_cell_length_c 7.97844140
_cell_angle_alpha 86.29912934
_cell_angle_beta 86.81541981
_cell_angle_gamma 64.64844502
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_BaMo(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97427562
_cell_length_b 5.00243597
_cell_length_c 7.97844140
_cell_angle_alpha 86.29912934
_cell_angle_beta 86.81541981
_cell_angle_gamma 64.64844502
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
0,
0,
3.9892207
],
[
2.5900560809033504,
1.6615676463434979,
2.517615262537645
],
[
4.5037842689181815,
2.854506766899213,
6.060055654965975
],
[
4.384673865545397,
1.3222614274533333,
5.812574936279266
],
[
4.9026251... | [
[
4.966594100183695,
0,
0.2763349195213933
],
[
2.1272462496378366,
4.516074413242711,
0.3228945979822268
],
[
0,
0,
7.9784414
]
] | [
56,
42,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.813433 | 1.7042 | 0 | 2 | 2 | [
"Ba",
"Mo",
"O",
"P"
] |
mvc-16257 | mvc-16257 | YBi(WO4)2 | # generated using pymatgen
data_YBi(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36029300
_cell_length_b 5.59639606
_cell_length_c 6.36814200
_cell_angle_alpha 115.95492069
_cell_angle_beta 108.47310392
_cell_angle_gamma 90.07706128
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_YBi(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36029300
_cell_length_b 5.59639606
_cell_length_c 6.36814200
_cell_angle_alpha 115.95492069
_cell_angle_beta 108.47310392
_cell_angle_gamma 90.07706128
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.47325725954885,
1.3353101358033581,
4.14837336878415
],
[
-0.4913740132001446,
3.6635033566600645,
3.7481720154882705
],
[
0.9493084197049465,
2.9308741618313174,
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],
[
3.1943966256015153,
4.794847348560667,
-1.1677761887577776
],
... | [
[
5.084090510488131,
0,
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],
[
-0.8261954067583616,
4.96364606012742,
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],
[
0,
0,
6.368142
]
] | [
39,
83,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.402212 | 2.4616 | 0.073337 | 1 | 1 | [
"Bi",
"O",
"W",
"Y"
] |
mp-867841 | mp-867841 | GaTc | # generated using pymatgen
data_GaTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.89677634
_cell_length_b 2.89677634
_cell_length_c 4.09091500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000781
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | # generated using pymatgen
data_GaTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.89677634
_cell_length_b 2.89677634
_cell_length_c 4.09091500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | [
[
2.6418556206159535e-16,
1.6724546654911683,
2.0454575000000004
],
[
1.4483879990205126,
0.8362273327455843,
4.090915000000001
]
] | [
[
2.8967759980410253,
0,
8.205898547337238e-16
],
[
-1.4483879990205135,
2.5086819982367534,
1.7737639363133927e-16
],
[
0,
0,
4.090915
]
] | [
31,
43
] | [
1,
1,
1
] | -0.093128 | 0 | 0 | 187 | 187 | [
"Ga",
"Tc"
] |
mp-691 | mp-691 | SnSe | # generated using pymatgen
data_SnSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21940300
_cell_length_b 4.52401900
_cell_length_c 11.78980100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SnSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21940300
_cell_length_b 4.52401900
_cell_length_c 11.78980100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
1.05485075,
1.8108743253200001,
7.331817866278001
],
[
3.16455225,
2.71314467468,
4.457983133722001
],
[
3.1645522499999994,
4.07288382532,
10.352883633722001
],
[
1.05485075,
0.45113517468000003,
1.4369173662780002
],
[
1.05485075,
0.0650734... | [
[
4.219403,
0,
2.58363918913137e-16
],
[
-2.770162693815905e-16,
4.524019,
2.770162693815905e-16
],
[
0,
0,
11.789801
]
] | [
50,
50,
50,
50,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.66855 | 1.3338 | 0 | 62 | 62 | [
"Sn",
"Se"
] |
mp-996980 | mp-996980 | AgAuO2 | # generated using pymatgen
data_AgAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31339600
_cell_length_b 5.29215700
_cell_length_c 5.46531200
_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_AgAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31339600
_cell_length_b 5.29215700
_cell_length_c 5.46531200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.156698,
0,
1.320596651213749e-16
],
[
0,
0,
2.732656
],
[
2.156698,
2.6460785,
2.7326560000000004
],
[
-1.6202557826588146e-16,
2.6460785,
1.6202557826588146e-16
],
[
1.0783489999999998,
3.727938279039,
4.098984000000001
],
[
1.... | [
[
4.313396,
0,
2.641193302427498e-16
],
[
-3.240511565317629e-16,
5.292157,
3.240511565317629e-16
],
[
0,
0,
5.465312
]
] | [
47,
47,
79,
79,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.466338 | 0.027 | 0.005802 | 53 | 53 | [
"Ag",
"Au",
"O"
] |
mp-6228 | mp-6228 | Na2TiGeO5 | # generated using pymatgen
data_Na2TiGeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71854400
_cell_length_b 6.71854400
_cell_length_c 5.23806000
_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_Na2TiGeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71854400
_cell_length_b 6.71854400
_cell_length_c 5.23806000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-3.085441276698995e-16,
5.038907999999999,
1.6796360000000001
],
[
-3.0854412766989937e-16,
5.038907999999999,
5.038908
],
[
-1.0284804255663315e-16,
1.679636,
5.038908
],
[
-1.0284804255663317e-16,
1.679636,
1.679636
],
[
2.99820792534,
3.35... | [
[
5.23806,
0,
3.2073867063708925e-16
],
[
-4.113921702265327e-16,
6.718544,
4.113921702265327e-16
],
[
0,
0,
6.718544
]
] | [
11,
11,
11,
11,
22,
22,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.617617 | 3.242 | 0 | 129 | 129 | [
"Ge",
"Na",
"O",
"Ti"
] |
mp-37199 | mp-37199 | Ce(NdS2)2 | # generated using pymatgen
data_Ce(NdS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42281696
_cell_length_b 7.42281696
_cell_length_c 7.42281696
_cell_angle_alpha 109.51113607
_cell_angle_beta 109.51113607
_cell_angle_gamma 109.39141922
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ce(NdS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56690800
_cell_length_b 8.56690800
_cell_length_c 8.57956999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.6224234008709644,
1.5155476177966711,
3.711408479886032
],
[
5.244846801741929,
3.0310952355933423,
-2.279354482936924e-10
],
[
3.0251564045822126,
5.304416662288349,
-2.492139675878141
],
[
-0.8953770813763166,
6.035050044447182,
-2.4442179524829872
... | [
[
6.996573530025416,
0,
-2.479147124996635
],
[
-3.5034534565669744,
6.0621904711866845,
-2.464522710462601
],
[
0,
0,
7.42281696
]
] | [
58,
58,
60,
60,
60,
60,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.30503 | 0 | 0.037854 | 122 | 122 | [
"Ce",
"Nd",
"S"
] |
mp-21035 | mp-21035 | Sc3PbC | # generated using pymatgen
data_Sc3PbC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56455500
_cell_length_b 4.56455500
_cell_length_c 4.56455500
_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_Sc3PbC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56455500
_cell_length_b 4.56455500
_cell_length_c 4.56455500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2822775,
2.2822775,
2.7949838351410234e-16
],
[
2.2822775,
0,
2.2822775
],
[
-1.3974919175705117e-16,
2.2822775,
2.2822775
],
[
0,
0,
0
],
[
2.2822775,
2.2822775,
2.2822775000000006
]
] | [
[
4.564555,
0,
2.7949838351410234e-16
],
[
-2.7949838351410234e-16,
4.564555,
2.7949838351410234e-16
],
[
0,
0,
4.564555
]
] | [
21,
21,
21,
82,
6
] | [
1,
1,
1
] | -0.677434 | 0 | 0 | 221 | 221 | [
"Sc",
"Pb",
"C"
] |
mp-1212375 | mp-1212375 | GdGa3(BO3)4 | # generated using pymatgen
data_GdGa3(BO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07304715
_cell_length_b 6.07304715
_cell_length_c 6.07304767
_cell_angle_alpha 103.95390071
_cell_angle_beta 103.95390071
_cell_angle_gamma 103.95390283
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_GdGa3(BO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.56824413
_cell_length_b 9.56824413
_cell_length_c 7.56856951
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.010479981049021,
2.7941727332682333,
1.57206236703226
],
[
-1.4931111739943719,
5.3150977266047,
1.57206236703226
],
[
2.8553399971995796,
0.2732477399317674,
4.97226288920606
],
[
4.6692111199418544,
2.7941727332682333,
-1.8281381551415394
],
[
... | [
[
5.893831885536005,
0,
-1.4644614679677401
],
[
-1.8728719234379634,
5.588345466536467,
-1.4644614679677401
],
[
0,
0,
6.07304767
]
] | [
64,
31,
31,
31,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.777238 | 2.7294 | 0.01108 | 155 | 155 | [
"B",
"Ga",
"Gd",
"O"
] |
mp-1101968 | mp-1101968 | HoTc2 | # generated using pymatgen
data_HoTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35872167
_cell_length_b 5.35872167
_cell_length_c 8.87920200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999590
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35872167
_cell_length_b 5.35872167
_cell_length_c 8.87920200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6793610010439513,
1.5469296673882165,
5.004078508746001
],
[
1.8755131152216405e-15,
3.0938593347764334,
3.8751234912540005
],
[
1.8755131152216405e-15,
3.0938593347764334,
0.5644775087460006
],
[
2.6793610010439513,
1.5469296673882165,
8.3147244912540... | [
[
5.3587220020879,
0,
1.5180023972255527e-15
],
[
-2.679361001043947,
4.6407890021646505,
3.2812706703435296e-16
],
[
0,
0,
8.879202
]
] | [
67,
67,
67,
67,
43,
43,
43,
43,
43,
43,
43,
43
] | [
1,
1,
1
] | -0.204953 | 0 | 0 | 194 | 194 | [
"Ho",
"Tc"
] |
mvc-11645 | mvc-11645 | Zn(FeO2)2 | # generated using pymatgen
data_Zn(FeO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99808803
_cell_length_b 6.00644099
_cell_length_c 5.98949876
_cell_angle_alpha 90.06980954
_cell_angle_beta 119.92775922
_cell_angle_gamma 119.99750859
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Zn(FeO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00446794
_cell_length_b 6.00446794
_cell_length_c 14.67849440
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.9013880188506742,
4.278814623071935,
-1.497108905460282
],
[
0.8359364373212563,
0.6243907557243189,
4.4999955460142385
],
[
-0.8583936500382726,
4.902935701691388,
1.4980864067714057
],
[
-1.7267922928156778,
2.451747334390736,
-0.003146402791249091
... | [
[
5.1908298563272,
0,
-2.9882069537941436
],
[
-3.4536507226837014,
4.903220088456519,
-0.0068867724912686
],
[
0,
0,
5.99808803
]
] | [
30,
30,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.730106 | 0 | 0.014923 | 166 | 166 | [
"Fe",
"O",
"Zn"
] |
mp-1227967 | mp-1227967 | BaGa3Sn | # generated using pymatgen
data_BaGa3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40777970
_cell_length_b 6.40777970
_cell_length_c 6.40777970
_cell_angle_alpha 135.11793671
_cell_angle_beta 135.11793671
_cell_angle_gamma 65.34700762
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_BaGa3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89211400
_cell_length_b 4.89211400
_cell_length_c 10.78763199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.743647426420848,
4.44740198770717,
2.6565596976901484
],
[
1.360414657406166,
1.6161540236812872,
3.2939160053625236
],
[
3.2306871576613254,
1.1521839524899218,
1.4145501154638451
],
[
0.584220941373597,
3.379874740544913,
1.414550115216398
],
[
... | [
[
4.521648380754713,
0,
-1.86747832113838
],
[
-0.7712840518207441,
4.455381576109983,
-1.867478321633275
],
[
0,
0,
6.4077797
]
] | [
56,
31,
31,
31,
50
] | [
1,
1,
1
] | -0.407557 | 0 | 0.019365 | 107 | 107 | [
"Ba",
"Ga",
"Sn"
] |
mp-1105807 | mp-1105807 | NdGePd2 | # generated using pymatgen
data_NdGePd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80239500
_cell_length_b 7.14041100
_cell_length_c 7.59440800
_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_NdGePd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80239500
_cell_length_b 7.14041100
_cell_length_c 7.59440800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0609062608899995,
5.35530825,
0.18068615513600045
],
[
0.8402912391099996,
5.35530825,
3.9778901551360004
],
[
3.74148873911,
1.78510275,
7.413721844864
],
[
4.96210376089,
1.78510275,
3.6165178448640005
],
[
3.7325936675749993,
5.35530825,... | [
[
5.802395,
0,
3.5529422320693033e-16
],
[
-4.372240737873276e-16,
7.140411,
4.372240737873276e-16
],
[
0,
0,
7.594408
]
] | [
60,
60,
60,
60,
32,
32,
32,
32,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.869463 | 0 | 0 | 62 | 62 | [
"Ge",
"Nd",
"Pd"
] |
mp-1218708 | mp-1218708 | Sr2PtAu | # generated using pymatgen
data_Sr2PtAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12512300
_cell_length_b 6.12512300
_cell_length_c 4.60457600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 138.32750146
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sr2PtAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35739200
_cell_length_b 11.44909001
_cell_length_c 4.60457600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.5670766405179225,
2.302288,
1.4899994064725064
],
[
3.5074102345155764,
9.442086045420316e-32,
3.0906316163614793
],
[
1.7290812166854892,
2.302288,
4.543177769147965
],
[
2.341276222280814,
4.604576,
0.026603120124583646
]
] | [
[
4.072422156999901,
0,
-1.5499170439467345
],
[
7.404722957757447e-16,
4.604576,
2.8194896299153614e-16
],
[
0,
0,
6.125123
]
] | [
38,
38,
78,
79
] | [
1,
1,
1
] | -0.804821 | 0 | 0 | 38 | 38 | [
"Au",
"Pt",
"Sr"
] |
mp-1216797 | mp-1216797 | TiTl2(TeO4)3 | # generated using pymatgen
data_TiTl2(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23764182
_cell_length_b 7.23764182
_cell_length_c 7.24426565
_cell_angle_alpha 60.29513243
_cell_angle_beta 60.29513243
_cell_angle_gamma 60.28859284
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_TiTl2(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.51769600
_cell_length_b 7.26919000
_cell_length_c 7.24426565
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.96155144
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
4.167859858674607,
2.990005804394644,
10.830752115373325
],
[
7.0325143884885755,
5.2995155851052695,
8.964791141241781
],
[
1.0393627899604108,
1.0528462618095702,
5.452447439504871
],
[
7.324525107746577,
2.9713405469139396,
12.618347480534103
],
[... | [
[
6.286539107355244,
0,
3.586486465373326
],
[
2.0838194256109066,
5.9311272579294325,
3.586486465373326
],
[
0,
0,
7.24426565
]
] | [
22,
81,
81,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.762297 | 1.6344 | 0 | 5 | 5 | [
"O",
"Te",
"Ti",
"Tl"
] |
mp-570511 | mp-570511 | CdI2 | # generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33336237
_cell_length_b 4.33336237
_cell_length_c 37.01659800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000561
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33336237
_cell_length_b 4.33336237
_cell_length_c 37.01659800
_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,
35.164731635256004
],
[
-6.784706871340405e-16,
2.5018680015310886,
5.552119534019999
],
[
-6.784706871340405e-16,
2.5018680015310886,
20.36060956392
],
[
-6.784706871340405e-16,
2.5018680015310886,
12.953995486698002
],
[
-6.78470687134040... | [
[
4.333362002552012,
0,
1.2275415491524083e-15
],
[
-2.166681001276007,
3.7528020022966326,
2.653419177983044e-16
],
[
0,
0,
37.016598
]
] | [
48,
48,
48,
48,
48,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.837975 | 2.3745 | 0.001134 | 156 | 156 | [
"Cd",
"I"
] |
mp-833 | mp-833 | CaPd2 | # generated using pymatgen
data_CaPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48323549
_cell_length_b 5.48323549
_cell_length_c 5.48323549
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CaPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75446600
_cell_length_b 7.75446600
_cell_length_c 7.75446600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
1.5828737430908046,
1.1192607575016411,
2.7416177449999983
],
[
3.1657474861816097,
2.238521515003283,
5.483235489999999
],
[
5.5400581008178165,
3.9174126512557454,
9.595662107499999
],
[
4.748621229272415,
1.678891136252462,
8.224853235
],
[
5.... | [
[
4.748621229272415,
0,
2.7416177449999997
],
[
1.5828737430908042,
4.477043030006566,
2.7416177449999997
],
[
0,
0,
5.48323549
]
] | [
20,
20,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.694122 | 0 | 0 | 227 | 227 | [
"Ca",
"Pd"
] |
mp-1101996 | mp-1101996 | Ce2NCl3 | # generated using pymatgen
data_Ce2NCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.28246254
_cell_length_b 8.28246254
_cell_length_c 8.28246254
_cell_angle_alpha 136.86858780
_cell_angle_beta 130.97029254
_cell_angle_gamma 67.32799785
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ce2NCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08873600
_cell_length_b 6.87327000
_cell_length_c 13.78703000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2102237894426726,
0.4989892664002534,
5.592164890086649
],
[
2.3250994569988315,
5.652259086660064,
-2.39964668719989
],
[
0.22731300990462072,
1.649592573336891,
0.5751326351222813
],
[
4.308010236536884,
4.501655779723425,
2.617385567764479
],
[
... | [
[
5.662504126862856,
0,
-2.2380243742343544
],
[
-1.1271808804213517,
6.151248353060317,
-2.851919962878885
],
[
0,
0,
8.28246254
]
] | [
58,
58,
58,
58,
7,
7,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.419833 | 0 | 0 | 72 | 72 | [
"Ce",
"Cl",
"N"
] |
mp-1223259 | mp-1223259 | La2CoNiO6 | # generated using pymatgen
data_La2CoNiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42741630
_cell_length_b 5.42741630
_cell_length_c 5.42741624
_cell_angle_alpha 61.60239341
_cell_angle_beta 61.60239341
_cell_angle_gamma 61.60238939
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La2CoNiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55833414
_cell_length_b 5.55833414
_cell_length_c 13.13112296
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.726626165345174,
3.38378774262107,
7.92861211464312
],
[
1.5864847807549647,
1.135763135729497,
2.66122642501645
],
[
3.15655547305007,
2.259775439175284,
5.294919269829785
],
[
0,
0,
0
],
[
1.4277388239952606,
1.472560067184182,
5.3267... | [
[
4.7743268314496525,
0,
2.5812111498297847
],
[
1.5387841146504873,
4.519550878350568,
2.5812111498297847
],
[
0,
0,
5.42741624
]
] | [
57,
57,
27,
28,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.575269 | 1.0215 | 0 | 148 | 148 | [
"Co",
"La",
"Ni",
"O"
] |
mp-4370 | mp-4370 | Sr(AsPd)2 | # generated using pymatgen
data_Sr(AsPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08003341
_cell_length_b 6.08003341
_cell_length_c 6.08003341
_cell_angle_alpha 137.22633553
_cell_angle_beta 137.22633553
_cell_angle_gamma 62.08999223
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr(AsPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43432400
_cell_length_b 4.43432400
_cell_length_c 10.41829000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.1804888498400796,
2.5450328344527975,
-0.5123154335306016
],
[
1.3152063968238505,
1.535088548719039,
3.3582828451063884
],
[
2.938411254333552,
1.0200303457929591,
1.4229837059082306
],
[
0.557283992330379,
3.0600910373788777,... | [
[
4.128974885335138,
0,
-1.6170329989714323
],
[
-0.6332796386712074,
4.080121383171837,
-1.6170329994527828
],
[
0,
0,
6.080033410000001
]
] | [
38,
33,
33,
46,
46
] | [
1,
1,
1
] | -0.775655 | 0 | 0 | 139 | 139 | [
"Sr",
"As",
"Pd"
] |
mp-1247048 | mp-1247048 | MgMnCrS4 | # generated using pymatgen
data_MgMnCrS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25175254
_cell_length_b 7.25303818
_cell_length_c 7.25330594
_cell_angle_alpha 60.05230196
_cell_angle_beta 60.03248025
_cell_angle_gamma 60.03289348
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgMnCrS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25175254
_cell_length_b 7.25890526
_cell_length_c 10.25854646
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
7.324445052085118,
5.192558961372727,
12.694448777861123
],
[
1.0524221314102788,
0.7326825536905986,
1.8021775436985157
],
[
4.188694318035905,
2.96299405819953,
7.24781041066397
],
[
1.0476750060125541,
2.9625022493831334,
5.437030114111904
],
[
... | [
[
6.282256375606283,
0,
3.6223155208444555
],
[
2.09428623026465,
5.925407426471267,
3.6207837351298355
],
[
0,
0,
7.25330594
]
] | [
12,
12,
25,
25,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.115672 | 0 | 0.046856 | 74 | 74 | [
"Cr",
"Mg",
"Mn",
"S"
] |
mp-1207181 | mp-1207181 | TmNiAs | # generated using pymatgen
data_TmNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02960449
_cell_length_b 4.02960449
_cell_length_c 3.81183900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000809
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02960449
_cell_length_b 4.02960449
_cell_length_c 3.81183900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9059195000000009,
2.326493047372997,
3.284941704571497e-7
],
[
3.8118390000000004,
1.1632465236864986,
2.0148024092470855
],
[
0,
0,
0
]
] | [
[
3.811839,
0,
2.334078215107524e-16
],
[
1.3360707689165142e-15,
3.4897395710594954,
-2.0148017522587445
],
[
0,
0,
4.02960449
]
] | [
69,
28,
33
] | [
1,
1,
1
] | -1.029975 | 0 | 0.011731 | 187 | 187 | [
"As",
"Ni",
"Tm"
] |
mp-557437 | mp-557437 | KBi(PS3)2 | # generated using pymatgen
data_KBi(PS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57116300
_cell_length_b 6.75892600
_cell_length_c 10.05756110
_cell_angle_alpha 87.78096277
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_KBi(PS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75892600
_cell_length_b 7.57116300
_cell_length_c 10.05756110
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.21903723
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.738817116877831,
3.597778801785,
4.864708583787291
],
[
2.01504040796779,
7.383360301784999,
4.931148088351496
],
[
1.4222881022997147,
1.726187308185,
0.1217099079402356
],
[
5.331569422545908,
5.511768808185,
9.674146764198552
],
[
2.10945258... | [
[
6.753857524845622,
0,
-0.26170442786121395
],
[
-4.636000266886436e-16,
7.571163,
4.636000266886436e-16
],
[
0,
0,
10.0575611
]
] | [
19,
19,
83,
83,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.813461 | 2.2314 | 0 | 4 | 4 | [
"Bi",
"K",
"P",
"S"
] |
mp-29405 | mp-29405 | RbSnI3 | # generated using pymatgen
data_RbSnI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79079000
_cell_length_b 10.57289200
_cell_length_c 17.63615000
_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_RbSnI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79079000
_cell_length_b 10.57289200
_cell_length_c 17.63615000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1976975,
0.8928595836159999,
11.8555491145
],
[
1.1976974999999996,
6.179305583615999,
14.5986758855
],
[
3.5930924999999996,
9.680032416384,
5.780600885500001
],
[
3.5930924999999996,
4.393586416383999,
3.0374741145000006
],
[
3.59309249999999... | [
[
4.79079,
0,
2.9335128194435743e-16
],
[
-6.474029172765329e-16,
10.572892,
6.474029172765329e-16
],
[
0,
0,
17.63615
]
] | [
37,
37,
37,
37,
50,
50,
50,
50,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.152262 | 2.0104 | 0 | 62 | 62 | [
"I",
"Rb",
"Sn"
] |
mp-1520485 | mp-1520485 | BaSrHfZrO6 | # generated using pymatgen
data_BaSrHfZrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94184187
_cell_length_b 5.94184187
_cell_length_c 5.94184187
_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_BaSrHfZrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.40303336
_cell_length_b 8.40303336
_cell_length_c 8.40303336
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.1457860046900326,
3.6386201784511543,
8.912762805
],
[
1.715262001563344,
1.2128733928170503,
2.9709209349999997
],
[
0,
0,
0
],
[
3.4305240031266884,
2.4257467856341024,
5.941841869999999
],
[
2.5665954522115166,
3.6475262592596747,
4.... | [
[
5.145786004690033,
0,
2.9709209350000005
],
[
1.7152620015633435,
4.851493571268206,
2.970920935
],
[
0,
0,
5.941841869999999
]
] | [
56,
38,
72,
40,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.700258 | 3.3278 | 0.025802 | 216 | 216 | [
"Ba",
"Hf",
"O",
"Sr",
"Zr"
] |
mp-1104547 | mp-1104547 | HoGa3Ru | # generated using pymatgen
data_HoGa3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41460100
_cell_length_b 6.41460100
_cell_length_c 6.41460100
_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_HoGa3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41460100
_cell_length_b 6.41460100
_cell_length_c 6.41460100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2073005,
3.2073005,
3.9278102912287055e-16
],
[
3.2073005,
0,
3.2073005
],
[
-1.9639051456143527e-16,
3.2073005,
3.2073005
],
[
3.2073005,
3.2073005,
3.2073005000000006
],
[
1.354750901998,
1.354750901998,
5.059850098002
],
[
1.... | [
[
6.414601,
0,
3.9278102912287055e-16
],
[
-3.9278102912287055e-16,
6.414601,
3.9278102912287055e-16
],
[
0,
0,
6.414601
]
] | [
67,
67,
67,
31,
31,
31,
31,
31,
31,
31,
31,
31,
44,
44,
44
] | [
1,
1,
1
] | -0.586268 | 0 | 0 | 221 | 221 | [
"Ga",
"Ho",
"Ru"
] |
mp-573721 | mp-573721 | Cs2SiAs2 | # generated using pymatgen
data_Cs2SiAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.92386360
_cell_length_b 8.92386360
_cell_length_c 8.92386360
_cell_angle_alpha 137.13159322
_cell_angle_beta 128.59862509
_cell_angle_gamma 69.09748638
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs2SiAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52214000
_cell_length_b 7.74002200
_cell_length_c 14.70017400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.5032485340545856,
2.1459285005131394,
-0.00030228864762979615
],
[
-0.40652008728038136,
6.689605109482916,
-1.0354969845650006
],
[
5.159819839281798,
0.15908829919006431,
4.219343967858563
],
[
1.2500512179468308,
4.702764908159842,
3.184149271941193... | [
[
6.071054659563165,
0,
-2.383402081727657
],
[
-1.3177549075617483,
6.848693408672982,
-3.3566145349787813
],
[
0,
0,
8.9238636
]
] | [
55,
55,
55,
55,
14,
14,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.453273 | 1.1286 | 0 | 72 | 72 | [
"As",
"Cs",
"Si"
] |
mp-1217115 | mp-1217115 | Ti3WC4 | # generated using pymatgen
data_Ti3WC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.21273003
_cell_length_b 10.21273003
_cell_length_c 10.21272989
_cell_angle_alpha 17.28443533
_cell_angle_beta 17.28443533
_cell_angle_gamma 17.28443320
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ti3WC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06920818
_cell_length_b 3.06920818
_cell_length_c 30.17347454
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1264494402877514,
0.6603722068252939,
2.80136970234552
],
[
2.258246408069812,
1.3238793599750085,
5.567555888275439
],
[
3.390043375851873,
1.9873865131247235,
8.333742074205356
],
[
0,
0,
0
],
[
0.5651397130979188,
0.3313087531099057,
... | [
[
3.0343603668941213,
0,
0.46119094327543847
],
[
1.4821324492455026,
2.647758719950017,
0.46119094327543847
],
[
0,
0,
10.21272989
]
] | [
22,
22,
22,
74,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.612802 | 0 | 0.025361 | 166 | 166 | [
"C",
"Ti",
"W"
] |
mp-1206679 | mp-1206679 | YBiPt | # generated using pymatgen
data_YBiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77597315
_cell_length_b 4.77597315
_cell_length_c 4.77597315
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YBiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75424600
_cell_length_b 6.75424600
_cell_length_c 6.75424600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
2.7574093837949256,
1.9497828737888112,
4.77597315
],
[
0,
0,
0
],
[
4.1361140756923875,
2.924674310683217,
7.163959724999999
]
] | [
[
4.1361140756923875,
0,
2.3879865749999993
],
[
1.3787046918974617,
3.8995657475776224,
2.3879865749999993
],
[
0,
0,
4.77597315
]
] | [
39,
83,
78
] | [
1,
1,
1
] | -1.033041 | 0 | 0 | 216 | 216 | [
"Bi",
"Pt",
"Y"
] |
mp-1023938 | mp-1023938 | Te2Mo | # generated using pymatgen
data_Te2Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55871064
_cell_length_b 3.55871064
_cell_length_c 25.34664500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001184
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Te2Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55871064
_cell_length_b 3.55871064
_cell_length_c 25.34664500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7793550015638275,
1.0273113342690552,
23.319648452705
],
[
4.114271888457665e-16,
2.0546226685381104,
5.646345373425003
],
[
4.114271888457665e-16,
2.0546226685381104,
2.026996547295001
],
[
1.7793550015638275,
1.0273113342690552,
19.700299626575
],
... | [
[
3.558710003127654,
0,
1.0081004974084344e-15
],
[
-1.779355001563827,
3.081934002807166,
2.1790817971838142e-16
],
[
0,
0,
25.346645
]
] | [
52,
52,
52,
52,
42,
42
] | [
1,
1,
1
] | -0.555512 | 1.2398 | 0.001199 | 164 | 164 | [
"Mo",
"Te"
] |
mp-31496 | mp-31496 | Li2Sn2Au | # generated using pymatgen
data_Li2Sn2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.47604356
_cell_length_b 10.47604356
_cell_length_c 10.47604356
_cell_angle_alpha 154.43942366
_cell_angle_beta 154.43942366
_cell_angle_gamma 36.46122357
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Li2Sn2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63487400
_cell_length_b 4.63487400
_cell_length_c 19.90039800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.3908575864685897,
1.4643611302577852,
6.131646073201852
],
[
0.2027031761121771,
2.59287618131958,
0.8936242934204925
],
[
1.7084651501188621,
4.1782141250511895,
7.53183052310141
],
[
2.8966195604752745,
3.0496990739893945,
2.2938087428827685
],
[... | [
[
4.520047394184757,
0,
-1.025294372394974
],
[
-0.23257024724089273,
4.514060204247181,
-1.0252943715204075
],
[
0,
0,
10.47604356
]
] | [
3,
3,
3,
3,
50,
50,
50,
50,
79,
79
] | [
1,
1,
1
] | -0.444322 | 0 | 0 | 141 | 141 | [
"Li",
"Sn",
"Au"
] |
mp-1934 | mp-1934 | LiZn | # generated using pymatgen
data_LiZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36608597
_cell_length_b 4.36608597
_cell_length_c 4.36608597
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li... | # generated using pymatgen
data_LiZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17457799
_cell_length_b 6.17457799
_cell_length_c 6.17457799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li... | [
[
3.781141365126822,
2.6736706999061366,
6.549128955
],
[
0,
0,
0
],
[
1.2603804550422744,
0.8912235666353795,
2.1830429850000015
],
[
2.520760910084548,
1.7824471332707583,
4.36608597
]
] | [
[
3.781141365126823,
0,
2.1830429849999997
],
[
1.2603804550422737,
3.564894266541515,
2.1830429849999997
],
[
0,
0,
4.36608597
]
] | [
3,
3,
30,
30
] | [
1,
1,
1
] | -0.218674 | 0 | 0 | 227 | 227 | [
"Li",
"Zn"
] |
mp-989573 | mp-989573 | Rb2BrCl6F | # generated using pymatgen
data_Rb2BrCl6F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24850636
_cell_length_b 7.24850636
_cell_length_c 7.24850636
_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_Rb2BrCl6F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.25093600
_cell_length_b 10.25093600
_cell_length_c 10.25093600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
6.27739064725307,
4.438785494829658,
10.872759539999999
],
[
2.092463549084357,
1.47959516494322,
3.6242531800000006
],
[
4.184927098168713,
2.95919032988644,
7.248506359999999
],
[
5.194833705498787,
1.5309667090700494,
8.997715914795199
],
[
3.... | [
[
6.277390647253072,
0,
3.6242531799999993
],
[
2.0924635490843557,
5.918380659772877,
3.6242531800000006
],
[
0,
0,
7.248506359999999
]
] | [
37,
37,
35,
17,
17,
17,
17,
17,
17,
9
] | [
1,
1,
1
] | -1.181535 | 1.239 | 0 | 225 | 225 | [
"Rb",
"Br",
"Cl",
"F"
] |
mp-5683 | mp-5683 | U(MnSi)2 | # generated using pymatgen
data_U(MnSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81931041
_cell_length_b 5.81931041
_cell_length_c 5.81931041
_cell_angle_alpha 141.17228952
_cell_angle_beta 141.17228952
_cell_angle_gamma 56.07759416
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_U(MnSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86855200
_cell_length_b 3.86855200
_cell_length_c 10.27259001
_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
],
[
2.623152778069401,
0.90508560296318,
1.6237902541048657
],
[
0.5722682131385465,
2.71525680888954,
1.6237902541847156
],
[
1.9689193567316097,
2.2307427635688786,
-0.23257329976842742
],
[
1.2265016344763375,
1.3895996482838413,
... | [
[
3.648595060534828,
0,
-1.2858649509350595
],
[
-0.45317406932688076,
3.62034241185272,
-1.2858649507753594
],
[
0,
0,
5.81931041
]
] | [
92,
25,
25,
14,
14
] | [
1,
1,
1
] | -0.355995 | 0 | 0.038531 | 139 | 139 | [
"Mn",
"Si",
"U"
] |
mp-1223979 | mp-1223979 | In2Bi | # generated using pymatgen
data_In2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56720320
_cell_length_b 8.47995476
_cell_length_c 3.34286013
_cell_angle_alpha 80.16162567
_cell_angle_beta 77.22850153
_cell_angle_gamma 22.60987280
_symmetry_Int_Tables_number 1
_chemical_formula_structural I... | # generated using pymatgen
data_In2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40167600
_cell_length_b 5.03230600
_cell_length_c 16.37876000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9113061557493707,
1.0788368845249057,
5.254913706587712
],
[
1.8317659430925772,
2.16851016615794,
2.0826557314241896
],
[
0,
0,
0
]
] | [
[
3.293698948393703,
0,
-0.5711926629686053
],
[
-0.5506268495517546,
3.2473470506828446,
-0.5711926590194919
],
[
0,
0,
8.479954760000002
]
] | [
49,
49,
83
] | [
1,
1,
1
] | 0.046432 | 0 | 0.047208 | 69 | 69 | [
"Bi",
"In"
] |
mp-989611 | mp-989611 | YReN3 | # generated using pymatgen
data_YReN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47111706
_cell_length_b 5.47111706
_cell_length_c 5.47111716
_cell_angle_alpha 60.99983681
_cell_angle_beta 60.99983681
_cell_angle_gamma 60.99983482
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YReN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55359011
_cell_length_b 5.55359011
_cell_length_c 13.29928606
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.760666203822364,
3.3921576215380225,
8.082033589859467
],
[
1.586888734607455,
1.1307192071793413,
2.6940111966198224
],
[
0,
0,
0
],
[
3.17377746921491,
2.261438414358682,
5.388022393239645
],
[
2.731929858249725,
3.3921576215380225,
3... | [
[
4.785139246007084,
0,
2.652463813239645
],
[
1.562415692422735,
4.522876828717363,
2.652463813239645
],
[
0,
0,
5.47111716
]
] | [
39,
39,
75,
75,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.85556 | 0 | 0.032463 | 167 | 167 | [
"N",
"Re",
"Y"
] |
mp-1218096 | mp-1218096 | TaAlCu | # generated using pymatgen
data_TaAlCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98079558
_cell_length_b 4.98076941
_cell_length_c 8.09193700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 61.14926344
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaAlCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06705227
_cell_length_b 8.57658197
_cell_length_c 8.09193700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.06869728968312357,
2.9020609880354487,
4.5464386195760005
],
[
2.4931550320565163,
1.4696870584400612,
3.509667283388
],
[
2.4931550320565163,
1.4696870584400612,
0.5363012166120003
],
[
0.06869728968312357,
2.9020609880354487,
7.591466880424
],
[
... | [
[
4.98076941,
0,
3.0498416576237753e-16
],
[
-2.4033806624997354,
4.362577907713496,
3.049857682127142e-16
],
[
0,
0,
8.091937
]
] | [
73,
73,
73,
73,
13,
13,
13,
13,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.238064 | 0 | 0 | 38 | 38 | [
"Al",
"Cu",
"Ta"
] |
mp-1178267 | mp-1178267 | La2EuO4 | # generated using pymatgen
data_La2EuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28787665
_cell_length_b 7.28787665
_cell_length_c 7.28787665
_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_La2EuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.30661400
_cell_length_b 10.30661400
_cell_length_c 10.30661400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.2076575456982885,
5.206710571079507,
10.931814975
],
[
6.311486318547432,
2.2314473876055034,
10.931814975
],
[
7.363400704972004,
5.206710571079507,
12.7537841375
],
[
7.363400704972004,
5.206710571079507,
9.109845812500001
],
[
2.103828772849... | [
[
6.311486318547432,
0,
3.643938325000001
],
[
2.1038287728491443,
5.950526366948009,
3.6439383250000006
],
[
0,
0,
7.287876649999999
]
] | [
57,
57,
57,
57,
63,
63,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.588863 | 0 | 0.070227 | 227 | 227 | [
"Eu",
"La",
"O"
] |
mp-8285 | mp-8285 | ZnGeO3 | # generated using pymatgen
data_ZnGeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52456300
_cell_length_b 5.52456300
_cell_length_c 5.52456282
_cell_angle_alpha 54.33987945
_cell_angle_beta 54.33987945
_cell_angle_gamma 54.33987931
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZnGeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04537596
_cell_length_b 5.04537596
_cell_length_c 14.08260294
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.8793143468181333,
2.6359100727880684,
3.491045395391253
],
[
2.2624077399286535,
1.537257055572971,
6.641269582026793
],
[
5.181482263650186,
3.5207049673431765,
6.478590400517825
],
[
0.9602398230965998,
0.6524621610178635,
3.6537245769002187
],
[... | [
[
4.488649379873805,
0,
2.3038760787090227
],
[
1.6530727068729818,
4.173167128361039,
2.3038760787090227
],
[
0,
0,
5.52456282
]
] | [
30,
30,
32,
32,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.966392 | 2.3118 | 0.035234 | 148 | 148 | [
"Zn",
"Ge",
"O"
] |
mp-1188739 | mp-1188739 | ErAl | # generated using pymatgen
data_ErAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58738100
_cell_length_b 5.82207000
_cell_length_c 11.32674400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | # generated using pymatgen
data_ErAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58738100
_cell_length_b 5.82207000
_cell_length_c 11.32674400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | [
[
4.19053575,
0.9370912768499999,
5.483582592488
],
[
1.3968452499999997,
4.884978723150001,
5.843161407512
],
[
1.39684525,
0.9370912768499999,
0.17978940751200015
],
[
4.19053575,
4.884978723150001,
11.146954592488
],
[
4.19053575,
2.31956508... | [
[
5.587381,
0,
3.4212841286333685e-16
],
[
-3.5649896949559155e-16,
5.82207,
3.5649896949559155e-16
],
[
0,
0,
11.326744
]
] | [
68,
68,
68,
68,
68,
68,
68,
68,
13,
13,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.41187 | 0 | 0 | 57 | 57 | [
"Al",
"Er"
] |
mp-5603 | mp-5603 | NbCoTe2 | # generated using pymatgen
data_NbCoTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.60677626
_cell_length_b 8.60677626
_cell_length_c 6.37525600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 126.14714805
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NbCoTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79508800
_cell_length_b 15.34740999
_cell_length_c 6.37525600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.187628000000001,
2.0398565749160764,
7.570714702505159
],
[
5.494569816409076e-16,
1.4351498558584213,
7.877850700632991
],
[
3.187628000000002,
4.910156286632918,
6.1128635837711425
],
[
6.375256000000002,
5.5148630056905725,
-2.8010486743566885
],
... | [
[
6.375256,
0,
3.9037184270724794e-16
],
[
2.6608601698866198e-15,
6.950012861548994,
-3.5299742337236975
],
[
0,
0,
8.60677626
]
] | [
41,
41,
41,
41,
27,
27,
27,
27,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.588771 | 0 | 0.000241 | 64 | 64 | [
"Co",
"Nb",
"Te"
] |
mp-600089 | mp-600089 | CsPbBr3 | # generated using pymatgen
data_CsPbBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01733400
_cell_length_b 6.01733400
_cell_length_c 6.01733400
_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_CsPbBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01733400
_cell_length_b 6.01733400
_cell_length_c 6.01733400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.008667,
3.008667,
3.0086670000000004
],
[
0,
0,
0
],
[
0,
0,
3.008667
],
[
-1.842277205625135e-16,
3.008667,
1.842277205625135e-16
],
[
3.008667,
0,
1.842277205625135e-16
]
] | [
[
6.017334,
0,
3.68455441125027e-16
],
[
-3.68455441125027e-16,
6.017334,
3.68455441125027e-16
],
[
0,
0,
6.017334
]
] | [
55,
82,
35,
35,
35
] | [
1,
1,
1
] | -1.628029 | 3.1527 | 0.008864 | 221 | 221 | [
"Cs",
"Pb",
"Br"
] |
mp-16253 | mp-16253 | BaCaSi | # generated using pymatgen
data_BaCaSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07254700
_cell_length_b 8.57783600
_cell_length_c 9.19073200
_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_BaCaSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07254700
_cell_length_b 8.57783600
_cell_length_c 9.19073200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.26813675,
0.244288191444,
1.6152251953400003
],
[
3.8044102499999997,
8.333547808556,
7.575506804660001
],
[
1.2681367499999998,
4.533206191444,
2.980140804660001
],
[
3.8044102499999997,
4.044629808556,
6.210591195340001
],
[
3.80441025,
3... | [
[
5.072547,
0,
3.1060392235372546e-16
],
[
-5.252409700505467e-16,
8.577836,
5.252409700505467e-16
],
[
0,
0,
9.190732
]
] | [
56,
56,
56,
56,
20,
20,
20,
20,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.39371 | 0.1767 | 0 | 62 | 62 | [
"Ba",
"Ca",
"Si"
] |
mp-754538 | mp-754538 | HgPtO2 | # generated using pymatgen
data_HgPtO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96125045
_cell_length_b 7.96125045
_cell_length_c 7.96125127
_cell_angle_alpha 23.19899086
_cell_angle_beta 23.19899086
_cell_angle_gamma 23.19899067
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HgPtO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20152609
_cell_length_b 3.20152609
_cell_length_c 23.23110650
_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
],
[
2.3190728575433703,
1.376532346788581,
4.62435503432951
],
[
0.5834509020836214,
0.3463190200638455,
5.118772935343374
],
[
4.0546948130031195,
2.4067456735133166,
4.129937133315647
]
] | [
[
3.1361413233278017,
0,
0.6437293993295106
],
[
1.5020043917589387,
2.753064693577162,
0.6437293993295105
],
[
0,
0,
7.96125127
]
] | [
80,
78,
8,
8
] | [
1,
1,
1
] | -0.681513 | 0 | 0.02363 | 166 | 166 | [
"Hg",
"Pt",
"O"
] |
mp-1029520 | mp-1029520 | Mg2CrN3 | # generated using pymatgen
data_Mg2CrN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76861806
_cell_length_b 5.76861806
_cell_length_c 5.02302100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.62886484
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg2CrN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80094800
_cell_length_b 9.97280400
_cell_length_c 5.02302100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3818663279899996,
4.967438820915206,
1.0181153986902127
],
[
2.38186632799,
3.340794343198919,
3.814590484054045
],
[
4.89337682799,
0.046909225978692425,
1.8986141665103313
],
[
4.89337682799,
1.6735537036949795,
-0.8978609188535029
],
[
2.407... | [
[
5.023021,
0,
3.0757132948499684e-16
],
[
-3.070402642719697e-16,
5.014348046893898,
-2.8518884947994567
],
[
0,
0,
5.76861806
]
] | [
12,
12,
12,
12,
24,
24,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.866689 | 0 | 0 | 36 | 36 | [
"Mg",
"Cr",
"N"
] |
mp-1187836 | mp-1187836 | YCdRh2 | # generated using pymatgen
data_YCdRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71064638
_cell_length_b 4.71064638
_cell_length_c 4.71064638
_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_YCdRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66186000
_cell_length_b 6.66186000
_cell_length_c 6.66186000
_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
],
[
2.7196929555501352,
1.9231133316147844,
4.710646379999999
],
[
4.079539433325203,
2.8846699974221766,
7.06596957
],
[
1.3598464777750676,
0.9615566658073917,
2.35532319
]
] | [
[
4.079539433325204,
0,
2.3553231900000005
],
[
1.359846477775067,
3.8462266632295687,
2.35532319
],
[
0,
0,
4.710646379999999
]
] | [
39,
48,
45,
45
] | [
1,
1,
1
] | -0.540243 | 0 | 0.008476 | 225 | 225 | [
"Cd",
"Rh",
"Y"
] |
mp-1228472 | mp-1228472 | Ba2NaLaTi4O12 | # generated using pymatgen
data_Ba2NaLaTi4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.87606107
_cell_length_b 8.87606107
_cell_length_c 8.87606107
_cell_angle_alpha 143.04778763
_cell_angle_beta 143.04778763
_cell_angle_gamma 53.25359295
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Ba2NaLaTi4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62581000
_cell_length_b 5.62581000
_cell_length_c 15.86941600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
1.1730230556808978,
1.3121874525080703,
3.510661090074583
],
[
3.567096053860568,
3.990287028970553,
1.7996586101880485
],
[
0,
0,
0
],
[
2.370059554770733,
2.6512372407393117,
-1.7828706848686848
],
[
4.46152526404721,
2.006398016572215,
... | [
[
5.335832668613847,
0,
-1.782870685394227
],
[
-0.5957135590723818,
5.302474481478622,
-1.7828706843431417
],
[
0,
0,
8.87606107
]
] | [
56,
56,
11,
57,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.448365 | 1.7685 | 0.024472 | 139 | 139 | [
"Ba",
"La",
"Na",
"O",
"Ti"
] |
mp-13933 | mp-13933 | Ba2HoReO6 | # generated using pymatgen
data_Ba2HoReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97343303
_cell_length_b 5.97343303
_cell_length_c 5.97343303
_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_Ba2HoReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44771000
_cell_length_b 8.44771000
_cell_length_c 8.44771000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7243815839283512,
1.2193219113489364,
2.9867165150000003
],
[
5.1731447517850535,
3.657965734046809,
8.960149544999998
],
[
3.4487631678567023,
2.4386438226978724,
5.973433029999999
],
[
0,
0,
0
],
[
5.272482926071998,
3.7282084307157985,
... | [
[
5.173144751785053,
0,
2.9867165149999995
],
[
1.7243815839283523,
4.877287645395746,
2.9867165149999995
],
[
0,
0,
5.97343303
]
] | [
56,
56,
67,
75,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.052296 | 0 | 0 | 225 | 225 | [
"Ba",
"Ho",
"O",
"Re"
] |
mp-1076977 | mp-1076977 | DyAlGe | # generated using pymatgen
data_DyAlGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60446612
_cell_length_b 5.60446612
_cell_length_c 5.75123200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 137.19676248
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyAlGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09017400
_cell_length_b 10.43602600
_cell_length_c 5.75123200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.783714480925339e-16,
3.2419723481445226,
4.313424
],
[
2.045086999523985,
1.9760406505558283,
1.4378080000000009
],
[
0,
0,
2.875616
],
[
0,
0,
0
],
[
2.0450869995239844,
1.1104557822794194,
4.313424
],
[
-1.0435116852047914e-16... | [
[
4.090173999047969,
0,
1.1586519944877329e-15
],
[
-2.045086999523985,
5.218012998700352,
3.431745747393893e-16
],
[
0,
0,
5.751232
]
] | [
66,
66,
13,
13,
32,
32
] | [
1,
1,
1
] | -0.655159 | 0 | 0 | 63 | 63 | [
"Al",
"Dy",
"Ge"
] |
mp-2360 | mp-2360 | CaGe | # generated using pymatgen
data_CaGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90698875
_cell_length_b 5.90698875
_cell_length_c 4.02001800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 134.29177674
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CaGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58838400
_cell_length_b 10.88654200
_cell_length_c 4.02001800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
1.0050045000000007,
1.5359247987420757,
3.6441827517769325
],
[
3.015013500000001,
2.6922561926224207,
0.48074168351767077
],
[
1.0050045000000003,
0.32483423284256857,
0.7707117623734434
],
[
3.0150135000000016,
3.903346758521928,
3.3542126729211605
]... | [
[
4.020018,
0,
2.4615510881073724e-16
],
[
1.6187881396936028e-15,
4.228180991364496,
-1.782064314705397
],
[
0,
0,
5.90698875
]
] | [
20,
20,
32,
32
] | [
1,
1,
1
] | -0.661394 | 0 | 0 | 63 | 63 | [
"Ca",
"Ge"
] |
mp-999290 | mp-999290 | PuCoC2 | # generated using pymatgen
data_PuCoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74748992
_cell_length_b 3.74748992
_cell_length_c 3.63160300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 105.81000047
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PuCoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52051000
_cell_length_b 5.97827000
_cell_length_c 3.63160300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-3.468562555528284e-19,
0.005664592530586368,
3.7399986272939163
],
[
1.8158015,
1.40438626069575,
1.8902215473029853
],
[
1.8158014999999998,
3.0698089162048676,
0.8449672101195108
],
[
1.8158014999999998,
1.9563577143986288,
0.003023421726066326
]
] | [
[
3.631603,
0,
2.2237154948619627e-16
],
[
-2.2078692269435395e-16,
3.605724080576937,
-1.0209968438977712
],
[
0,
0,
3.74748992
]
] | [
94,
27,
6,
6
] | [
1,
1,
1
] | -0.136163 | 0 | 0 | 38 | 38 | [
"C",
"Co",
"Pu"
] |
mp-757069 | mp-757069 | Li3VFe3O8 | # generated using pymatgen
data_Li3VFe3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.43461576
_cell_length_b 10.43461671
_cell_length_c 14.77094927
_cell_angle_alpha 19.31496691
_cell_angle_beta 19.31496124
_cell_angle_gamma 33.29076465
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li3VFe3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97793502
_cell_length_b 5.97793502
_cell_length_c 14.77094927
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.8711492738795846,
2.4428264061223546,
4.492228211170842
],
[
1.1517501883419165e-15,
0,
3.0064193374873622
],
[
2.5935108595202783,
0,
4.492227209308305
],
[
0,
0,
0
],
[
2.5935108595202774,
8.171869802249501e-17,
7.498646546795673
],... | [
[
5.187021719040554,
0,
2.9716157436418897
],
[
1.7422985477591695,
4.88565281224471,
2.971617747366961
],
[
0,
0,
6.012838674974729
]
] | [
3,
3,
3,
23,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.025872 | 1.3278 | 0.075494 | 166 | 166 | [
"Fe",
"Li",
"O",
"V"
] |
mp-2482 | mp-2482 | CaC2 | # generated using pymatgen
data_CaC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21923469
_cell_length_b 4.21923469
_cell_length_c 4.21923469
_cell_angle_alpha 125.15171863
_cell_angle_beta 125.15171863
_cell_angle_gamma 81.28688642
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88653800
_cell_length_b 3.88653800
_cell_length_c 6.40292200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca... | [
[
0,
0,
0
],
[
1.5090330504074887,
1.9887684375043722,
-1.311014532940238
],
[
1.0119168548000026,
1.333614463686867,
1.9501739830040246
]
] | [
[
3.4497743349961687,
0,
-1.7900376201220047
],
[
-0.9288244297886779,
3.3223829011912396,
-1.7900376198142103
],
[
0,
0,
4.21923469
]
] | [
20,
6,
6
] | [
1,
1,
1
] | 0.021012 | 1.5112 | 0.021012 | 139 | 139 | [
"Ca",
"C"
] |
mp-1228028 | mp-1228028 | Ba3SrAg4 | # generated using pymatgen
data_Ba3SrAg4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98871300
_cell_length_b 6.62181500
_cell_length_c 8.65604956
_cell_angle_alpha 89.27260094
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ba3SrAg4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62181500
_cell_length_b 4.98871300
_cell_length_c 8.65604956
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.72739906
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4943564999999994,
4.184000939346792,
1.509114294778476
],
[
4.988713,
0.8560720894206478,
2.77880279770765
],
[
4.988713,
2.4430608078336915,
7.047423681565873
],
[
2.4943564999999994,
5.742034794335185,
5.824490564696095
],
[
2.4943565,
2.... | [
[
4.988713,
0,
3.054705703657395e-16
],
[
-4.0543655171217745e-16,
6.621281368545742,
-0.08406505084770148
],
[
0,
0,
8.65604956
]
] | [
56,
56,
56,
38,
47,
47,
47,
47
] | [
1,
1,
1
] | -0.286057 | 0 | 0.004492 | 6 | 6 | [
"Ag",
"Ba",
"Sr"
] |
mp-1523171 | mp-1523171 | NaEuZrSbO6 | # generated using pymatgen
data_NaEuZrSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76711170
_cell_length_b 5.76711170
_cell_length_c 5.76711170
_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_NaEuZrSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15592758
_cell_length_b 8.15592758
_cell_length_c 8.15592758
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.99446523866246,
3.531620238658714,
8.650667550000001
],
[
1.6648217462208197,
1.1772067462195699,
2.8835558499999996
],
[
3.32964349244164,
2.354413492439142,
5.7671117
],
[
0,
0,
0
],
[
2.476588729788788,
3.5608151072297685,
4.28957750... | [
[
4.99446523866246,
0,
2.8835558500000005
],
[
1.6648217462208204,
4.708826984878286,
2.8835558500000005
],
[
0,
0,
5.7671117
]
] | [
11,
63,
40,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.801596 | 0.0907 | 0.048432 | 216 | 216 | [
"Eu",
"Na",
"O",
"Sb",
"Zr"
] |
mp-1225534 | mp-1225534 | DyMnAl | # generated using pymatgen
data_DyMnAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41546924
_cell_length_b 5.41546924
_cell_length_c 5.41546924
_cell_angle_alpha 119.50584155
_cell_angle_beta 118.84083209
_cell_angle_gamma 91.43882822
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyMnAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45586800
_cell_length_b 5.51007400
_cell_length_c 7.56186599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.596270852566351,
2.804211339928507,
2.6779777402003804
],
[
0.038295585768283,
1.6490312941605403,
-0.0656742184043626
],
[
1.6345664383346339,
4.453242634089047,
-0.09543109820398277
],
[
-0.7219898579795228,
4.453242634089047,
3.9458961110033006
],... | [
[
4.713112592628313,
0,
-2.6671851784145666
],
[
-3.0785461542936794,
4.453242634089047,
-0.1359805397894162
],
[
0,
0,
5.41546924
]
] | [
66,
66,
25,
25,
13,
13
] | [
1,
1,
1
] | -0.235001 | 0 | 0.042083 | 74 | 74 | [
"Al",
"Dy",
"Mn"
] |
mp-1246731 | mp-1246731 | Sr3CoN3 | # generated using pymatgen
data_Sr3CoN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59178729
_cell_length_b 7.59313962
_cell_length_c 5.27765400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.02562364
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sr3CoN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59246345
_cell_length_b 7.59246345
_cell_length_c 5.27765400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3194135000000013,
4.194388668278646,
3.0597631240465715
],
[
1.3194135000000002,
0.5512624731214606,
2.429830828641159
],
[
1.3194135000000005,
1.829481665177543,
5.90168515891575
],
[
3.9582405000000005,
2.3797645894636,
0.7397471381491738
],
[
... | [
[
5.277654,
0,
3.2316310390536127e-16
],
[
2.5169597384540596e-15,
6.574153257742246,
-3.792277027804255
],
[
0,
0,
7.59178729
]
] | [
38,
38,
38,
38,
38,
38,
27,
27,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.67066 | 0 | 0.007088 | 176 | 176 | [
"Co",
"N",
"Sr"
] |
mp-561419 | mp-561419 | V2FeS4 | # generated using pymatgen
data_V2FeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29322759
_cell_length_b 6.29322759
_cell_length_c 5.83325016
_cell_angle_alpha 65.02777910
_cell_angle_beta 65.02777910
_cell_angle_gamma 29.45377667
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V2FeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.17297201
_cell_length_b 3.19962600
_cell_length_c 5.83325016
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.88199482
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.6002694097455562,
1.6466215516056668,
2.2837240090299984
],
[
1.8469382934130056,
3.6015244473351142,
0.7334461924472298
],
[
0,
0,
0
],
[
2.4064420893746594,
2.9539924495478043,
2.8620774890556433
],
[
0.040765613783902435,
2.2941535493929... | [
[
3.0945136809905436,
0,
-0.8133828314598852
],
[
-0.6473059778319817,
5.248145998940782,
-2.462674557062886
],
[
0,
0,
6.293227589999999
]
] | [
23,
23,
26,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.097846 | 0 | 0.034772 | 12 | 12 | [
"V",
"Fe",
"S"
] |
mp-1206602 | mp-1206602 | Tm(AlGe)2 | # generated using pymatgen
data_Tm(AlGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28561932
_cell_length_b 4.28561932
_cell_length_c 6.52420600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998943
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Tm(AlGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28561932
_cell_length_b 4.28561932
_cell_length_c 6.52420600
_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
],
[
5.233891099168214e-16,
2.474303336276812,
4.218192768270001
],
[
2.1428100023470353,
1.237151668138406,
2.3060132317300006
],
[
5.233891099168214e-16,
2.474303336276812,
1.649404091478001
],
[
2.1428100023470353,
1.23715166813840... | [
[
4.28562000469407,
0,
1.2140173418566286e-15
],
[
-2.1428100023470344,
3.7114550044152184,
2.624184991301028e-16
],
[
0,
0,
6.524206
]
] | [
69,
13,
13,
32,
32
] | [
1,
1,
1
] | -0.381224 | 0 | 0 | 164 | 164 | [
"Al",
"Ge",
"Tm"
] |
mp-380 | mp-380 | ZnSe | # generated using pymatgen
data_ZnSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05352694
_cell_length_b 4.05352694
_cell_length_c 6.66241700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998271
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | # generated using pymatgen
data_ZnSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05352694
_cell_length_b 4.05352694
_cell_length_c 6.66241700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
2.0267639996708127,
1.1701523330529868,
6.658526148472
],
[
-4.952334777599389e-18,
2.3403046661059745,
3.327317648472
],
[
2.0267639996708127,
1.1701523330529868,
4.167901476528
],
[
-4.952334777599389e-18,
2.3403046661059745,
0.8366929765280007
]
] | [
[
4.053527999341624,
0,
1.1482710276487583e-15
],
[
-2.0267639996708127,
3.510456999158961,
2.4820693961642827e-16
],
[
0,
0,
6.662417
]
] | [
30,
30,
34,
34
] | [
1,
1,
1
] | -0.946335 | 1.2003 | 0.005197 | 186 | 186 | [
"Zn",
"Se"
] |
mp-36843 | mp-36843 | Mn2NiO4 | # generated using pymatgen
data_Mn2NiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99010334
_cell_length_b 6.02942768
_cell_length_c 6.01754143
_cell_angle_alpha 119.93497121
_cell_angle_beta 89.99988146
_cell_angle_gamma 119.78493474
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Mn2NiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99010334
_cell_length_b 6.01754143
_cell_length_c 8.56286511
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.445482941673436,
4.874363723983098,
6.038920903882317
],
[
3.504094273298726,
1.2798429602976955,
5.936542689699
],
[
3.474790304713169,
3.077091033638407,
9.002421075643575
],
[
0.8754091529966294,
3.077164884650346,
7.514613939824335
],
[
1.7... | [
[
5.198814720114112,
0,
2.9755106334550345
],
[
-1.7186537790232508,
4.923400795910366,
3.002858413652684
],
[
0,
0,
6.029384488739558
]
] | [
25,
25,
25,
25,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.774507 | 0 | 0.012463 | 74 | 74 | [
"Mn",
"Ni",
"O"
] |
mp-29964 | mp-29964 | La3(TaN3)2 | # generated using pymatgen
data_La3(TaN3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.49780834
_cell_length_b 10.49780834
_cell_length_c 10.49780834
_cell_angle_alpha 157.53962906
_cell_angle_beta 157.53962906
_cell_angle_gamma 31.97405234
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_La3(TaN3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08892000
_cell_length_b 4.08892000
_cell_length_c 20.18359201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.6955525369354117,
0.7235359516782737,
3.5031097831942564
],
[
3.1569636608845872,
3.2839743736050275,
5.402055003695196
],
[
0,
0,
0
],
[
2.315631911023667,
2.4087942312180335,
1.1647367173794418
],
[
1.5368842867963324,
1.5987160940652672,... | [
[
4.010628181113709,
0,
-0.7963217763574543
],
[
-0.15811198329370918,
4.007510325283301,
-0.7963217767530956
],
[
0,
0,
10.49780834
]
] | [
57,
57,
57,
73,
73,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.616739 | 0 | 0 | 139 | 139 | [
"La",
"Ta",
"N"
] |
mp-28109 | mp-28109 | SbAsO3 | # generated using pymatgen
data_SbAsO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.65246300
_cell_length_b 4.65862600
_cell_length_c 6.96863735
_cell_angle_alpha 53.92102797
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SbAsO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65862600
_cell_length_b 13.65246300
_cell_length_c 6.96863735
_cell_angle_alpha 90.00000000
_cell_angle_beta 126.07897203
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.1733149439936011,
1.9047125752358818,
4.805079920091
],
[
2.2252294433540167,
0.9113349237009281,
11.631311420090999
],
[
4.2771439427144315,
3.7273824226377372,
8.847383079909001
],
[
1.878599555366813,
4.72076007417269,
2.021151579909001
],
[
... | [
[
4.658626,
0,
2.852585709662319e-16
],
[
-0.554797001279172,
5.632094997873618,
3.4653552096096716e-16
],
[
0,
0,
13.652463
]
] | [
51,
51,
51,
51,
33,
33,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.699755 | 3.5748 | 0 | 14 | 14 | [
"As",
"O",
"Sb"
] |
mp-1103872 | mp-1103872 | HoGa6 | # generated using pymatgen
data_HoGa6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02466700
_cell_length_b 6.02466700
_cell_length_c 7.58631500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_HoGa6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02466700
_cell_length_b 6.02466700
_cell_length_c 7.58631500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
3.0123335,
0,
1.8445222893696717e-16
],
[
-1.8445222893696717e-16,
3.0123335,
1.8445222893696717e-16
],
[
3.0123335,
3.0123335,
1.2270712786200004
],
[
0,
0,
1.22707127862
],
[
0,
0,
6.3592437213799995
],
[
3.0123335,
3.012333... | [
[
6.024667,
0,
3.6890445787393434e-16
],
[
-3.6890445787393434e-16,
6.024667,
3.6890445787393434e-16
],
[
0,
0,
7.586315
]
] | [
67,
67,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.293609 | 0 | 0.010692 | 125 | 125 | [
"Ga",
"Ho"
] |
mp-3043 | mp-3043 | Sr(Mo3S4)2 | # generated using pymatgen
data_Sr(Mo3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61934390
_cell_length_b 6.61934390
_cell_length_c 6.61934342
_cell_angle_alpha 89.11382211
_cell_angle_beta 89.11382211
_cell_angle_gamma 89.11382889
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sr(Mo3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.28849355
_cell_length_b 9.28849355
_cell_length_c 11.64100832
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
3.9344953837715155,
5.104919251760271,
3.0369932151922647
],
[
5.149649514914284,
2.89768297178032,
3.9809955736964997
],
[
2.9567588624802337,
3.856288909051325,
5.210604052622459
],
[
3.762596708818013,
2.7614955846837455,
... | [
[
6.618552177755351,
0,
0.10237546970394197
],
[
0.10080339354289573,
6.61778449373507,
0.10237546970394197
],
[
0,
0,
6.61934342
]
] | [
38,
42,
42,
42,
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.160515 | 0 | 0.000121 | 148 | 148 | [
"Mo",
"S",
"Sr"
] |
mp-1213139 | mp-1213139 | DyNi4Sn | # generated using pymatgen
data_DyNi4Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03121900
_cell_length_b 8.91029267
_cell_length_c 8.91029267
_cell_angle_alpha 120.00000497
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyNi4Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.91029234
_cell_length_b 8.91029234
_cell_length_c 4.03121900
_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
],
[
2.0156094999999996,
2.572179806974031,
4.4551465581182494
],
[
2.0156094999999996,
5.144359613948063,
4.4623649726868875e-7
],
[
4.031219,
1.3687597624831607,
2.370761689437045
],
[
4.031219,
6.3477796584389345,
2.08438531491... | [
[
4.031219,
0,
2.468409722505997e-16
],
[
-4.725017651163307e-16,
7.7165394209220945,
-4.455145665645255
],
[
0,
0,
8.91029267
]
] | [
66,
66,
66,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
50,
50,
50
] | [
1,
1,
1
] | -0.361179 | 0 | 0.032487 | 191 | 191 | [
"Dy",
"Ni",
"Sn"
] |
mp-20838 | mp-20838 | CaIn4Ir | # generated using pymatgen
data_CaIn4Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29695500
_cell_length_b 7.59448500
_cell_length_c 8.79013400
_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_CaIn4Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29695500
_cell_length_b 7.59448500
_cell_length_c 8.79013400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.8683991498005795e-16,
3.05132737227,
2.1975335
],
[
-2.781881723410713e-16,
4.54315762773,
6.5926005000000005
],
[
0,
0,
0
],
[
2.1484775,
2.39328043599,
4.967568427420001
],
[
2.1484775,
0.511207568805,
2.1975335
],
[
0,
0... | [
[
4.296955,
0,
2.631126093415107e-16
],
[
-4.650280873211293e-16,
7.594485,
4.650280873211293e-16
],
[
0,
0,
8.790134
]
] | [
20,
20,
49,
49,
49,
49,
49,
49,
49,
49,
77,
77
] | [
1,
1,
1
] | -0.332252 | 0 | 0 | 51 | 51 | [
"Ca",
"In",
"Ir"
] |
mp-543029 | mp-543029 | La2TeI2 | # generated using pymatgen
data_La2TeI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.53216978
_cell_length_b 11.53216978
_cell_length_c 11.53217007
_cell_angle_alpha 22.69527568
_cell_angle_beta 22.69527568
_cell_angle_gamma 22.69527747
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_La2TeI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53817185
_cell_length_b 4.53817185
_cell_length_c 33.69174185
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.7477850335387927,
0.44332784322632957,
7.805997421322819
],
[
5.836800436925896,
3.4603743495631463,
5.512047204721056
],
[
3.292292735232344,
1.951851096394738,
6.659022313021936
],
[
1.8455868769310768,
1.094164783914769,
2.3357098131882905
],
[
... | [
[
4.449456757048429,
0,
0.8929372780219362
],
[
2.135128713416259,
3.903702192789475,
0.8929372780219362
],
[
0,
0,
11.53217007
]
] | [
57,
57,
52,
53,
53
] | [
1,
1,
1
] | -1.741802 | 0 | 0 | 166 | 166 | [
"I",
"La",
"Te"
] |
mp-1205644 | mp-1205644 | Er2CdPd2 | # generated using pymatgen
data_Er2CdPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67924200
_cell_length_b 7.67924200
_cell_length_c 3.70352000
_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_Er2CdPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67924200
_cell_length_b 7.67924200
_cell_length_c 3.70352000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8517599999999999,
5.183403878338,
1.3437828783380006
],
[
1.8517599999999999,
2.495838121662,
6.335459121662001
],
[
1.85176,
1.3437828783380001,
2.4958381216620005
],
[
1.8517599999999996,
6.335459121662001,
5.183403878338001
],
[
0,
0,
... | [
[
3.70352,
0,
2.267751956789103e-16
],
[
-4.70217956758896e-16,
7.679242,
4.70217956758896e-16
],
[
0,
0,
7.679242
]
] | [
68,
68,
68,
68,
48,
48,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.818641 | 0 | 0 | 127 | 127 | [
"Cd",
"Er",
"Pd"
] |
mp-1102196 | mp-1102196 | ErGaIr | # generated using pymatgen
data_ErGaIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36322900
_cell_length_b 6.75462900
_cell_length_c 7.68431800
_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_ErGaIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36322900
_cell_length_b 6.75462900
_cell_length_c 7.68431800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0908072499999995,
6.646933195224,
2.3598847950720003
],
[
1.0908072499999997,
3.269618695224,
1.4822742049280004
],
[
3.2724217499999995,
0.107695804776,
5.324433204928
],
[
3.2724217499999995,
3.485010304776,
6.202043795072001
],
[
1.090807249... | [
[
4.363229,
0,
2.671707214398453e-16
],
[
-4.136017392138944e-16,
6.754629,
4.136017392138944e-16
],
[
0,
0,
7.684318
]
] | [
68,
68,
68,
68,
31,
31,
31,
31,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.899016 | 0 | 0 | 62 | 62 | [
"Er",
"Ga",
"Ir"
] |
mp-20210 | mp-20210 | Ag2PbO2 | # generated using pymatgen
data_Ag2PbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32259953
_cell_length_b 6.32259953
_cell_length_c 6.22081352
_cell_angle_alpha 62.38755491
_cell_angle_beta 62.38755491
_cell_angle_gamma 91.25004145
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ag2PbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.84343599
_cell_length_b 9.03851199
_cell_length_c 6.22081352
_cell_angle_alpha 90.00000000
_cell_angle_beta 131.50922688
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.8226456015722263,
2.670990814783631,
0.20905847013887735
],
[
5.679439696854839e-17,
0,
3.161299765
],
[
1.066505067947873,
2.670990814783631,
1.6506962788712094
],
[
1.0665050679478725,
2.670990814783631,
4.8119960438712095
],
[
3.742049788123... | [
[
5.512281067248707,
0,
-2.8832756174646645
],
[
-3.379270931352961,
5.341981629567262,
-0.13793135479291624
],
[
0,
0,
6.32259953
]
] | [
47,
47,
47,
47,
82,
82,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.821468 | 1.53 | 0.002938 | 15 | 15 | [
"Ag",
"O",
"Pb"
] |
mp-1219389 | mp-1219389 | Sm2FeGe4 | # generated using pymatgen
data_Sm2FeGe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22373700
_cell_length_b 4.26713900
_cell_length_c 8.18905715
_cell_angle_alpha 74.89794413
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sm2FeGe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26713900
_cell_length_b 15.81246800
_cell_length_c 4.22373700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.05593425,
0.42501979551336366,
1.5749690369398073
],
[
3.1678027499999994,
3.7052188086155,
5.541146834416904
],
[
1.0559342499999997,
1.2539208663805497,
4.646575430531941
],
[
1.0559342499999995,
1.8609478110126632,
6.896005064133508
],
[
3.1... | [
[
4.223737,
0,
2.586292998745122e-16
],
[
-2.522629219654261e-16,
4.119766158553819,
-1.1117562881116125
],
[
0,
0,
8.189056889668738
]
] | [
62,
62,
26,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.594304 | 0 | 0.000338 | 38 | 38 | [
"Fe",
"Ge",
"Sm"
] |
mp-570007 | mp-570007 | SmOs2 | # generated using pymatgen
data_SmOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34798760
_cell_length_b 5.34798760
_cell_length_c 9.02846800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999500
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34798760
_cell_length_b 5.34798760
_cell_length_c 9.02846800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.673994002087009,
1.5438310013497252,
5.092904627992001
],
[
1.5060536524686982e-15,
3.0876620026994503,
3.935563372008
],
[
1.5060536524686982e-15,
3.0876620026994503,
0.5786706279920006
],
[
2.673994002087009,
1.5438310013497252,
8.449797372008002
]... | [
[
5.347988004174016,
0,
1.5149617030901336e-15
],
[
-2.6739940020870057,
4.631493004049177,
3.274697948109867e-16
],
[
0,
0,
9.028468
]
] | [
62,
62,
62,
62,
76,
76,
76,
76,
76,
76,
76,
76
] | [
1,
1,
1
] | -0.182457 | 0 | 0 | 194 | 194 | [
"Os",
"Sm"
] |
mp-15316 | mp-15316 | SrMgF4 | # generated using pymatgen
data_SrMgF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78532819
_cell_length_b 7.78532819
_cell_length_c 5.60093100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 149.64145125
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrMgF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07702200
_cell_length_b 15.02741600
_cell_length_c 5.60093100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6323834881095047,
4.20069825,
1.917322849158233
],
[
1.3023964057468915,
1.40023275,
4.800477550742923
],
[
0.3478620860761624,
1.40023275,
1.282178089247392
],
[
3.586917807780234,
4.20069825,
5.435622310653764
],
[
0,
0,
0
],
[
... | [
[
3.934779893856395,
0,
-1.0675277900988434
],
[
9.006984000376014e-16,
5.600931,
3.4295811106975924e-16
],
[
0,
0,
7.78532819
]
] | [
38,
38,
12,
12,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.974438 | 6.3708 | 0.056548 | 63 | 63 | [
"Sr",
"Mg",
"F"
] |
mp-22242 | mp-22242 | NaZr2FeF11 | # generated using pymatgen
data_NaZr2FeF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77706242
_cell_length_b 5.77706242
_cell_length_c 7.93713489
_cell_angle_alpha 69.12445909
_cell_angle_beta 69.12445909
_cell_angle_gamma 73.05544680
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_NaZr2FeF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.28453600
_cell_length_b 6.87715000
_cell_length_c 7.93713489
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.32393520
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
3.1780710646379897,
2.6263819786867666,
3.9047789770985326
],
[
3.2366632478482384,
2.6748030023031277,
8.149543084517473
],
[
0,
0,
3.968567445
],
[
1.834522832977196,
4.118787478089985,
4.445332314189505
],
[
2.0240... | [
[
5.3978368494283355,
0,
2.0585935858080027
],
[
1.0168974630578926,
5.301184980989895,
2.0585935858080022
],
[
0,
0,
7.93713489
]
] | [
11,
40,
40,
26,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.640754 | 3.418 | 0 | 12 | 12 | [
"F",
"Fe",
"Na",
"Zr"
] |
mp-1078224 | mp-1078224 | CeAl4Si2Rh | # generated using pymatgen
data_CeAl4Si2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24537600
_cell_length_b 4.24537600
_cell_length_c 7.90682000
_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_CeAl4Si2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24537600
_cell_length_b 4.24537600
_cell_length_c 7.90682000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
3.95341
],
[
-1.2997715323942485e-16,
2.122688,
6.556896528219999
],
[
2.122688,
0,
6.556896528219999
],
[
-1.2997715323942485e-16,
2.122688,
1.34992347178
],
[
2.122688,
0,
1.34992347178
],
[
2.122688,
2.122688,
5.0... | [
[
4.245376,
0,
2.599543064788497e-16
],
[
-2.599543064788497e-16,
4.245376,
2.599543064788497e-16
],
[
0,
0,
7.90682
]
] | [
58,
13,
13,
13,
13,
14,
14,
45
] | [
1,
1,
1
] | -0.616986 | 0 | 0 | 123 | 123 | [
"Al",
"Ce",
"Rh",
"Si"
] |
mp-2930 | mp-2930 | Mn3ZnC | # generated using pymatgen
data_Mn3ZnC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87553700
_cell_length_b 3.87553700
_cell_length_c 3.87553700
_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_Mn3ZnC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87553700
_cell_length_b 3.87553700
_cell_length_c 3.87553700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.186540995506784e-16,
1.9377685,
1.9377685000000002
],
[
1.9377684999999998,
1.9377685,
2.373081991013568e-16
],
[
1.9377685,
0,
1.9377685000000002
],
[
0,
0,
0
],
[
1.9377684999999998,
1.9377685,
1.9377685000000002
]
] | [
[
3.875537,
0,
2.373081991013568e-16
],
[
-2.373081991013568e-16,
3.875537,
2.373081991013568e-16
],
[
0,
0,
3.875537
]
] | [
25,
25,
25,
30,
6
] | [
1,
1,
1
] | -0.031874 | 0 | 0.042397 | 221 | 221 | [
"Mn",
"Zn",
"C"
] |
mp-1221658 | mp-1221658 | Mn6Zn2CN | # generated using pymatgen
data_Mn6Zn2CN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88002900
_cell_length_b 3.88002900
_cell_length_c 7.60355000
_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_Mn6Zn2CN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88002900
_cell_length_b 3.88002900
_cell_length_c 7.60355000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
1.8916339796500001
],
[
0,
0,
5.71191602035
],
[
-1.1879162738622265e-16,
1.9400145,
1.1879162738622265e-16
],
[
-1.1879162738622265e-16,
1.9400145,
3.801775
],
[
1.9400145,
0,
1.1879162738622265e-16
],
[
1.9400145,
0,
... | [
[
3.880029,
0,
2.375832547724453e-16
],
[
-2.375832547724453e-16,
3.880029,
2.375832547724453e-16
],
[
0,
0,
7.60355
]
] | [
25,
25,
25,
25,
25,
25,
30,
30,
6,
7
] | [
1,
1,
1
] | -0.145503 | 0 | 0.029726 | 123 | 123 | [
"C",
"Mn",
"N",
"Zn"
] |
mp-756823 | mp-756823 | LiMg2Mn3O8 | # generated using pymatgen
data_LiMg2Mn3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95617999
_cell_length_b 5.95617999
_cell_length_c 5.95618007
_cell_angle_alpha 59.97429965
_cell_angle_beta 59.97429965
_cell_angle_gamma 59.97429855
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LiMg2Mn3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95386607
_cell_length_b 5.95386607
_cell_length_c 14.59243500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.8062739137253396,
0.5700110493189928,
4.558949101800748
],
[
6.069503380986447,
4.290953647571208,
7.350404944627586
],
[
3.4391127021858097,
2.431347717851387,
5.952555799538172
],
[
2.579774567517134,
0.020802897132003006,
7.441744233197059
],
[
... | [
[
5.156866822655296,
0,
2.9757766331019884
],
[
1.7198457049602474,
4.861625878009611,
2.9757766331019884
],
[
0,
0,
5.95618007
]
] | [
3,
12,
12,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.313887 | 0 | 0.024941 | 160 | 160 | [
"Li",
"Mg",
"Mn",
"O"
] |
mp-1186107 | mp-1186107 | NaBiPd2 | # generated using pymatgen
data_NaBiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79333262
_cell_length_b 4.79333262
_cell_length_c 4.79333262
_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_NaBiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77879600
_cell_length_b 6.77879600
_cell_length_c 6.77879600
_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
],
[
2.7674318784724146,
1.956869847739669,
4.793332619999999
],
[
4.151147817708622,
2.935304771609504,
7.18999893
],
[
1.383715939236207,
0.9784349238698348,
2.3966663099999996
]
] | [
[
4.151147817708622,
0,
2.3966663099999996
],
[
1.3837159392362062,
3.913739695479339,
2.39666631
],
[
0,
0,
4.793332619999999
]
] | [
11,
83,
46,
46
] | [
1,
1,
1
] | -0.273207 | 0 | 0.024243 | 225 | 225 | [
"Bi",
"Na",
"Pd"
] |
mp-1104271 | mp-1104271 | Ag3SbS3 | # generated using pymatgen
data_Ag3SbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60327417
_cell_length_b 7.60327417
_cell_length_c 7.60327403
_cell_angle_alpha 106.89475806
_cell_angle_beta 106.89475806
_cell_angle_gamma 106.89475975
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ag3SbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.21557587
_cell_length_b 12.21557587
_cell_length_c 8.52215454
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.7884876121831814,
0.31055329710685514,
-0.38797627083146297
],
[
-1.5559051171953733,
4.11123746502665,
2.700410331182793
],
[
-0.01566401031351617,
0.7929349357830033,
3.7377286735791744
],
[
2.8771149972864545,
3.628855826350501,
-2.2735312363123965
... | [
[
7.275118196054286,
0,
-2.2096228948915706
],
[
-2.9804056878587906,
6.6366050584872935,
-2.2096228948915706
],
[
0,
0,
7.60327403
]
] | [
47,
47,
47,
47,
47,
47,
51,
51,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.3207 | 1.8641 | 0.02853 | 161 | 161 | [
"Ag",
"S",
"Sb"
] |
mp-8422 | mp-8422 | Sr(AlSe2)2 | # generated using pymatgen
data_Sr(AlSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37864337
_cell_length_b 6.37864337
_cell_length_c 11.14119100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 121.21620653
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Sr(AlSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26102800
_cell_length_b 11.11521000
_cell_length_c 11.14119100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
5.557605000117178,
8.355893250000001
],
[
0,
5.557605000117178,
2.7852977500000025
],
[
3.1231854667453605,
2.882801962425781,
11.141191000000001
],
[
0.007328533274046243,
2.6748030376913956,
6.168632113108502e-16
],
[
-0.0073285332740443965,... | [
[
6.26102800003881,
0,
1.7736048836741508e-15
],
[
-3.130514000019405,
5.557605000117178,
3.905792592986493e-16
],
[
0,
0,
11.141191
]
] | [
38,
38,
13,
13,
13,
13,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.536603 | 2.9762 | 0 | 66 | 66 | [
"Al",
"Se",
"Sr"
] |
mp-1105223 | mp-1105223 | ZrF4 | # generated using pymatgen
data_ZrF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70632500
_cell_length_b 5.65933000
_cell_length_c 8.09868783
_cell_angle_alpha 74.08859907
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr... | # generated using pymatgen
data_ZrF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65933000
_cell_length_b 5.70632500
_cell_length_c 8.09868783
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.91140093
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
1.151236295717421,
3.8086466769750005,
5.096792966080967
],
[
4.291266532372709,
0.9554841769750001,
5.499730153377127
],
[
4.291266532372709,
1.897678323025,
1.4503862383771269
],
[
1.151236295717421,
4.750840823024999,
1.0474490510809673
],
[
4... | [
[
5.44250282809013,
0,
-1.551508625541906
],
[
-3.49411632307226e-16,
5.706325,
3.49411632307226e-16
],
[
0,
0,
8.09868783
]
] | [
40,
40,
40,
40,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.002495 | 5.3495 | 0 | 14 | 14 | [
"F",
"Zr"
] |
mp-1113737 | mp-1113737 | Rb2LuAgCl6 | # generated using pymatgen
data_Rb2LuAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54163323
_cell_length_b 7.54163323
_cell_length_c 7.54163323
_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_Rb2LuAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.66548000
_cell_length_b 10.66548000
_cell_length_c 10.66548000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.1770819877349634,
1.539429436726481,
3.7708166149999998
],
[
6.53124596320489,
4.618288310179443,
11.312449845
],
[
0,
0,
0
],
[
4.354163975469927,
3.078858873452962,
7.5416332299999995
],
[
3.2304848783204023,
4.667981092396974,
5.5953... | [
[
6.531245963204892,
0,
3.7708166149999998
],
[
2.177081987734962,
6.157717746905924,
3.770816614999999
],
[
0,
0,
7.54163323
]
] | [
37,
37,
71,
47,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.182883 | 3.7147 | 0 | 225 | 225 | [
"Ag",
"Cl",
"Lu",
"Rb"
] |
mp-865616 | mp-865616 | Yb2AgIr | # generated using pymatgen
data_Yb2AgIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90868153
_cell_length_b 4.90868153
_cell_length_c 4.90868153
_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_Yb2AgIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94192399
_cell_length_b 6.94192399
_cell_length_c 6.94192399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4170143013558218,
1.001980421527019,
2.454340765
],
[
4.251042904067466,
3.005941264581059,
7.363022295
],
[
2.8340286027116437,
2.0039608430540388,
4.908681529999999
],
[
0,
0,
0
]
] | [
[
4.251042904067467,
0,
2.454340765
],
[
1.4170143013558212,
4.007921686108079,
2.4543407650000004
],
[
0,
0,
4.90868153
]
] | [
70,
70,
47,
77
] | [
1,
1,
1
] | -0.482157 | 0 | 0 | 225 | 225 | [
"Ag",
"Ir",
"Yb"
] |
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