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-1113321 | mp-1113321 | Rb2InHgCl6 | # generated using pymatgen
data_Rb2InHgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64806695
_cell_length_b 7.64806695
_cell_length_c 7.64806695
_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_Rb2InHgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.81600001
_cell_length_b 10.81600001
_cell_length_c 10.81600001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.2078067561813897,
1.5611551288453347,
3.8240334750000002
],
[
6.623420268544169,
4.683465386536006,
11.472100425
],
[
0,
0,
0
],
[
4.41561351236278,
3.1223102576906716,
7.6480669500000005
],
[
3.260418367712478,
4.756002898442676,
5.647... | [
[
6.62342026854417,
0,
3.824033475000001
],
[
2.2078067561813888,
6.244620515381341,
3.8240334750000007
],
[
0,
0,
7.64806695
]
] | [
37,
37,
49,
80,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.659072 | 0 | 0.022442 | 225 | 225 | [
"Cl",
"Hg",
"In",
"Rb"
] |
mp-1183308 | mp-1183308 | BaMg | # generated using pymatgen
data_BaMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38482400
_cell_length_b 6.18500900
_cell_length_c 6.19698400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba... | # generated using pymatgen
data_BaMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38482400
_cell_length_b 6.18500900
_cell_length_c 6.19698400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba... | [
[
-9.22579551277106e-17,
1.5066867474269998,
1.549246
],
[
-2.8646461859966794e-16,
4.6783222525729995,
4.647738
],
[
2.192412,
1.5964745230800002,
4.647738
],
[
2.1924119999999996,
4.58853447692,
1.5492460000000003
]
] | [
[
4.384824,
0,
2.684930338212247e-16
],
[
-3.7872257372737857e-16,
6.185009,
3.7872257372737857e-16
],
[
0,
0,
6.196984
]
] | [
56,
56,
12,
12
] | [
1,
1,
1
] | -0.055348 | 0 | 0 | 51 | 51 | [
"Ba",
"Mg"
] |
mp-5229 | mp-5229 | SrTiO3 | # generated using pymatgen
data_SrTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94513000
_cell_length_b 3.94513000
_cell_length_c 3.94513000
_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_SrTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94513000
_cell_length_b 3.94513000
_cell_length_c 3.94513000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.9725649999999997,
1.972565,
1.9725650000000001
],
[
1.972565,
0,
1.9725650000000001
],
[
1.9725649999999997,
1.972565,
2.415695413360099e-16
],
[
-1.2078477066800494e-16,
1.972565,
1.9725650000000001
]
] | [
[
3.94513,
0,
2.415695413360099e-16
],
[
-2.415695413360099e-16,
3.94513,
2.415695413360099e-16
],
[
0,
0,
3.94513
]
] | [
38,
22,
8,
8,
8
] | [
1,
1,
1
] | -3.551357 | 1.8274 | 0.000892 | 221 | 221 | [
"Sr",
"Ti",
"O"
] |
mp-20146 | mp-20146 | Zr2Ni2Sn | # generated using pymatgen
data_Zr2Ni2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13211400
_cell_length_b 7.13211400
_cell_length_c 3.43447500
_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_Zr2Ni2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13211400
_cell_length_b 7.13211400
_cell_length_c 3.43447500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7172374999999995,
5.9239838131979985,
4.774187186802
],
[
1.7172374999999995,
2.3579268131979996,
5.923983813197999
],
[
1.7172374999999998,
4.774187186802,
1.208130186802
],
[
1.7172375,
1.2081301868019996,
2.3579268131979996
],
[
-5.445499509... | [
[
3.434475,
0,
2.1030094077508028e-16
],
[
-4.3671602906270126e-16,
7.132114,
4.3671602906270126e-16
],
[
0,
0,
7.132114
]
] | [
40,
40,
40,
40,
28,
28,
28,
28,
50,
50
] | [
1,
1,
1
] | -0.568963 | 0 | 0.023851 | 127 | 127 | [
"Zr",
"Ni",
"Sn"
] |
mp-1216840 | mp-1216840 | U5PS4 | # generated using pymatgen
data_U5PS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.01896734
_cell_length_b 16.01896734
_cell_length_c 16.01896661
_cell_angle_alpha 13.89680709
_cell_angle_beta 13.89680709
_cell_angle_gamma 13.89680537
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_U5PS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87580419
_cell_length_b 3.87580419
_cell_length_c 47.58571409
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.4454623414700922,
2.0089354476461345,
3.7664452074574046
],
[
2.296974894313395,
1.3392902984307564,
13.190274544971597
],
[
0,
0,
0
],
[
1.149188024499463,
0.6700536327563995,
6.5893887365899175
],
[
4.593249211284024,
2.678172113320491,
... | [
[
3.8473386159331846,
0,
0.46887657121450144
],
[
1.8950986198503026,
3.3482257460768907,
0.46887657121450144
],
[
0,
0,
16.01896661
]
] | [
92,
92,
92,
92,
92,
15,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.501821 | 0 | 0 | 166 | 166 | [
"P",
"S",
"U"
] |
mp-1105587 | mp-1105587 | Ce3Bi4Au3 | # generated using pymatgen
data_Ce3Bi4Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.95451042
_cell_length_b 8.95451042
_cell_length_c 8.95451042
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ce3Bi4Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.33977800
_cell_length_b 10.33977800
_cell_length_c 10.33977800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
6.859444628200452,
0.913915892701137,
3.7310460072580836
],
[
3.693547107492552,
2.741747678103411,
-0.7462092022456472
],
[
4.195314435543105e-16,
1.8278317854022745,
2.2386276050000005
],
[
-4.911553259150423e-17,
5.483495356206823,
-2.238627605
],
... | [
[
8.442393388554404,
0,
-2.984836807990051
],
[
-4.221196694277202,
7.311327141609095,
-2.984836806004975
],
[
0,
0,
8.95451042
]
] | [
58,
58,
58,
58,
58,
58,
83,
83,
83,
83,
83,
83,
83,
83,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.662123 | 0 | 0 | 220 | 220 | [
"Au",
"Bi",
"Ce"
] |
mp-1211055 | mp-1211055 | LiPt3O4 | # generated using pymatgen
data_LiPt3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73360400
_cell_length_b 5.73360400
_cell_length_c 5.73360400
_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_LiPt3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73360400
_cell_length_b 5.73360400
_cell_length_c 5.73360400
_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
],
[
2.866802,
2.866802,
2.8668020000000003
],
[
1.433401,
0,
2.866802
],
[
4.300203,
0,
2.8668020000000003
],
[
2.866802,
1.433401,
2.633114919816923e-16
],
[
2.8668019999999994,
4.300203,
4.388524866361538e-16
... | [
[
5.733604,
0,
3.5108198930892305e-16
],
[
-3.5108198930892305e-16,
5.733604,
3.5108198930892305e-16
],
[
0,
0,
5.733604
]
] | [
3,
3,
78,
78,
78,
78,
78,
78,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.085771 | 0 | 0.000292 | 223 | 223 | [
"Li",
"O",
"Pt"
] |
mp-548598 | mp-548598 | U(BiO3)2 | # generated using pymatgen
data_U(BiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89662144
_cell_length_b 3.89662144
_cell_length_c 9.76011900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999058
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_U(BiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89662144
_cell_length_b 3.89662144
_cell_length_c 9.76011900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
1.1025715151853066e-15,
2.2497153305401283,
6.4149260538210005
],
[
1.9483109974068067,
1.1248576652700641,
3.3451929461790004
],
[
1.1025715151853066e-15,
2.2497153305401283,
4.09251549789
],
[
1.9483109974068067,
1.124857665270... | [
[
3.896621994813612,
0,
1.1038231740523592e-15
],
[
-1.948310997406805,
3.374572995810193,
2.3859924869924756e-16
],
[
0,
0,
9.760119
]
] | [
92,
83,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.512986 | 1.6779 | 0.039863 | 164 | 164 | [
"Bi",
"O",
"U"
] |
mp-9263 | mp-9263 | KErTe2 | # generated using pymatgen
data_KErTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.63922472
_cell_length_b 8.63922472
_cell_length_c 8.63922408
_cell_angle_alpha 29.98058165
_cell_angle_beta 29.98058165
_cell_angle_gamma 29.98058485
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KErTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46916368
_cell_length_b 4.46916368
_cell_length_c 24.73470298
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1604240511263875,
1.9119393272840992,
5.4755844954748305
],
[
0,
0,
0
],
[
1.6715293180964395,
1.0112132385645964,
2.396760305014626
],
[
4.6493187841563355,
2.8126654160036026,
8.554408685935034
]
] | [
[
4.317076428174568,
0,
1.1559724554748305
],
[
2.003771674078207,
3.823878654568199,
1.1559724554748303
],
[
0,
0,
8.63922408
]
] | [
19,
68,
52,
52
] | [
1,
1,
1
] | -1.585141 | 1.3841 | 0 | 166 | 166 | [
"Er",
"K",
"Te"
] |
mp-6926 | mp-6926 | Ca(PPd)2 | # generated using pymatgen
data_Ca(PPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70875676
_cell_length_b 5.70875676
_cell_length_c 5.70875676
_cell_angle_alpha 137.13255047
_cell_angle_beta 137.13255047
_cell_angle_gamma 62.23416988
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ca(PPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17224200
_cell_length_b 4.17224200
_cell_length_c 9.77468201
_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
],
[
2.0091270037350375,
2.346801125189619,
-0.5909381993067638
],
[
1.2760308811020926,
1.490493483975897,
3.250413993332236
],
[
2.763136190739182,
0.959323652291379,
1.3297378971272513
],
[
0.5220216940979475,
2.877970956874137,
... | [
[
3.883693439059799,
0,
-1.5246404827582327
],
[
-0.5985355542226695,
3.837294609165516,
-1.5246404832162959
],
[
0,
0,
5.70875676
]
] | [
20,
15,
15,
46,
46
] | [
1,
1,
1
] | -0.848257 | 0 | 0 | 139 | 139 | [
"Ca",
"P",
"Pd"
] |
mp-1186984 | mp-1186984 | ScBr3 | # generated using pymatgen
data_ScBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.32274800
_cell_length_b 10.32274800
_cell_length_c 3.52049900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999997
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.32274800
_cell_length_b 10.32274800
_cell_length_c 3.52049900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8801247500000023,
5.959841338378331,
-3.1205644233643546e-9
],
[
2.640374250000001,
2.9799206691891653,
5.16137399843972
],
[
2.6403742500000025,
6.971020798974959,
-1.7514142044440162
],
[
2.640374250000001,
3.937482417185073,
-2.0616585539846023e-9
... | [
[
3.520499,
0,
2.155683915875729e-16
],
[
3.422649299802926e-15,
8.939762007567495,
-5.161374004680845
],
[
0,
0,
10.322748
]
] | [
21,
21,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.068746 | 2.25 | 0 | 194 | 194 | [
"Br",
"Sc"
] |
mp-31514 | mp-31514 | Ba3Nb2CoO9 | # generated using pymatgen
data_Ba3Nb2CoO9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86956034
_cell_length_b 5.85428623
_cell_length_c 7.19110699
_cell_angle_alpha 89.90355410
_cell_angle_beta 89.98560996
_cell_angle_gamma 119.99907332
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba3Nb2CoO9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86192328
_cell_length_b 5.86192328
_cell_length_c 7.19110699
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
2.922393552528927,
1.6897475760709346,
2.4018040148960833
],
[
5.851457724132386,
3.3934842060061445,
4.768119800831095
],
[
2.925327905311387,
1.6947342264491523,
5.905336064281972
],
[
5.848336528490694,
3.388821188051385,
... | [
[
5.854277935959923,
0,
-0.009854506605305407
],
[
2.91957334070139,
5.083231782077079,
-0.011328667667515183
],
[
0,
0,
7.19110699
]
] | [
56,
56,
56,
41,
41,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.021383 | 0 | 0 | 164 | 164 | [
"Ba",
"Co",
"Nb",
"O"
] |
mp-557122 | mp-557122 | RbAu(SeO4)2 | # generated using pymatgen
data_RbAu(SeO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26364265
_cell_length_b 6.26364265
_cell_length_c 7.74295498
_cell_angle_alpha 64.86889947
_cell_angle_beta 64.86889947
_cell_angle_gamma 50.75483333
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_RbAu(SeO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.31845600
_cell_length_b 5.36893200
_cell_length_c 7.74295498
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.03745008
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
3.4855280551582264,
2.7136009485629042,
5.977538474821791
],
[
0,
0,
0
],
[
1.9896958842105545,
1.2954459568344443,
2.333241557589853
],
[
4.981360226105899,
4.131755940291364,
9.621835392053727
],
[
5.502968034650312,
3.43108789376673,
8... | [
[
5.024287723205297,
0,
1.8926076410386508
],
[
1.9467683871111563,
5.4272018971258085,
2.4472007808264684
],
[
0,
0,
7.615268527778462
]
] | [
37,
79,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.164053 | 1.5095 | 0 | 12 | 12 | [
"Au",
"O",
"Rb",
"Se"
] |
mp-5848 | mp-5848 | ErZrSb | # generated using pymatgen
data_ErZrSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.79610796
_cell_length_b 8.79610796
_cell_length_c 8.79610796
_cell_angle_alpha 151.94869653
_cell_angle_beta 151.94869653
_cell_angle_gamma 40.08822727
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErZrSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26358400
_cell_length_b 4.26358400
_cell_length_c 16.52663801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6226808976152536,
2.791781887302883,
1.7028638494810122
],
[
1.2556705915324016,
1.3366316950897772,
5.026631396324376
],
[
1.8101139227681107,
4.12841358239266,
7.246148424201754
],
[
-0.1290618218057171,
2.06420679119633,
8.27945478129906
],
[
... | [
[
4.13647513275909,
0,
-1.0333063567927303
],
[
-0.2581236436114342,
4.12841358239266,
-1.033306357401881
],
[
0,
0,
8.79610796
]
] | [
68,
68,
40,
40,
51,
51
] | [
1,
1,
1
] | -0.838978 | 0 | 0 | 139 | 139 | [
"Er",
"Zr",
"Sb"
] |
mp-34212 | mp-34212 | SrRuO3 | # generated using pymatgen
data_SrRuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61581104
_cell_length_b 5.61581104
_cell_length_c 5.61581104
_cell_angle_alpha 120.34131910
_cell_angle_beta 118.86533362
_cell_angle_gamma 90.69313910
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrRuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58681400
_cell_length_b 5.71184800
_cell_length_c 7.89377200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.452431729931924,
3.4473048787536946,
6.954515142294246
],
[
4.059739790775832,
1.1801673900826877,
4.151326627793874
],
[
0.8327748929267573,
2.3137361344181904,
4.163429214793122
],
[
4.088860653280635,
4.627472268836382,
4.100539059910414
],
[
... | [
[
4.846621734854241,
0,
2.778983340501876
],
[
1.6655497858535149,
4.627472268836382,
2.7110473896594756
],
[
0,
0,
5.6158110399267684
]
] | [
38,
38,
44,
44,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.186271 | 0 | 0.00493 | 74 | 74 | [
"O",
"Ru",
"Sr"
] |
mp-2542 | mp-2542 | BeO | # generated using pymatgen
data_BeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.70971026
_cell_length_b 2.70971026
_cell_length_c 4.40203400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000641
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be... | # generated using pymatgen
data_BeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.70971026
_cell_length_b 2.70971026
_cell_length_c 4.40203400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be... | [
[
1.3548549987319916,
0.7822259992809838,
2.2008321145720005
],
[
-2.387516115431895e-17,
1.5644519985619676,
4.401849114572
],
[
1.3548549987319916,
0.7822259992809838,
3.8638501272280004
],
[
-2.387516115431895e-17,
1.5644519985619676,
1.6628331272280004... | [
[
2.709709997463983,
0,
7.675983695988902e-16
],
[
-1.3548549987319918,
2.3466779978429515,
1.659218998262871e-16
],
[
0,
0,
4.402034
]
] | [
4,
4,
8,
8
] | [
1,
1,
1
] | -3.102856 | 7.4631 | 0 | 186 | 186 | [
"Be",
"O"
] |
mp-1225533 | mp-1225533 | Er2GaCu | # generated using pymatgen
data_Er2GaCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49437500
_cell_length_b 3.49437500
_cell_length_c 7.03493000
_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_Er2GaCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49437500
_cell_length_b 3.49437500
_cell_length_c 7.03493000
_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,
5.33182269151
],
[
0,
0,
1.7031073084900001
],
[
1.7471875,
1.7471875,
3.517465
],
[
1.7471875,
1.7471875,
2.139687579385266e-16
]
] | [
[
3.494375,
0,
2.139687579385266e-16
],
[
-2.139687579385266e-16,
3.494375,
2.139687579385266e-16
],
[
0,
0,
7.03493
]
] | [
68,
68,
31,
29
] | [
1,
1,
1
] | -0.424336 | 0 | 0.025712 | 123 | 123 | [
"Cu",
"Er",
"Ga"
] |
mp-1216620 | mp-1216620 | U2Si3Rh | # generated using pymatgen
data_U2Si3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72093400
_cell_length_b 4.17896100
_cell_length_c 7.10234300
_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_U2Si3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72093400
_cell_length_b 4.17896100
_cell_length_c 7.10234300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.2794378031029057e-16,
2.0894805,
7.100240706472
],
[
0,
0,
3.554047948915
],
[
1.860467,
0,
5.905967526336
],
[
1.860467,
0,
1.1344714520760002
],
[
1.8604669999999999,
2.0894805,
4.7858712164920005
],
[
1.8604669999999999,
... | [
[
3.720934,
0,
2.2784149564692787e-16
],
[
-2.5588756062058114e-16,
4.178961,
2.5588756062058114e-16
],
[
0,
0,
7.102343
]
] | [
92,
92,
14,
14,
14,
45
] | [
1,
1,
1
] | -0.467233 | 0 | 0.037791 | 25 | 25 | [
"Rh",
"Si",
"U"
] |
mp-30151 | mp-30151 | CuAuSe4 | # generated using pymatgen
data_CuAuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53639200
_cell_length_b 4.45460000
_cell_length_c 8.21256958
_cell_angle_alpha 86.54098197
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CuAuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45460000
_cell_length_b 7.53639200
_cell_length_c 8.21256958
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.45901803
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.314152821433307,
1.884098,
2.5385687707211217
],
[
0.13233182970245097,
5.652294,
5.405234354500543
],
[
2.223242325567879,
3.768196,
8.078186352610832
],
[
2.223242325567879,
7.536392,
8.078186352610832
],
[
2.6503760876406313,
0.020823051... | [
[
4.4464846511357585,
0,
-0.2687664547783369
],
[
-4.61470916995986e-16,
7.536392,
4.61470916995986e-16
],
[
0,
0,
8.21256958
]
] | [
29,
29,
79,
79,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.393257 | 0 | 0 | 11 | 11 | [
"Cu",
"Au",
"Se"
] |
mp-3515 | mp-3515 | Y(CoB)2 | # generated using pymatgen
data_Y(CoB)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34698802
_cell_length_b 5.34698802
_cell_length_c 5.34698802
_cell_angle_alpha 141.20321710
_cell_angle_beta 141.20321710
_cell_angle_gamma 56.03086013
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Y(CoB)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55184000
_cell_length_b 3.55184000
_cell_length_c 9.44086801
_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
],
[
2.4088075913395293,
0.8310891329811165,
1.493804869367652
],
[
0.5260045974408776,
2.4932673989433494,
1.4938048694136081
],
[
1.9143192944976841,
2.1684112786436907,
0.08950340609783972
],
[
1.0204928942827232,
1.155945253280775... | [
[
3.3502090882888558,
0,
-1.1796891406553267
],
[
-0.4153968995084486,
3.3243565319244666,
-1.1796891405634147
],
[
0,
0,
5.346988020000001
]
] | [
39,
27,
27,
5,
5
] | [
1,
1,
1
] | -0.56119 | 0 | 0 | 139 | 139 | [
"Y",
"Co",
"B"
] |
mp-1246343 | mp-1246343 | SrCoN2 | # generated using pymatgen
data_SrCoN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05095117
_cell_length_b 8.04554200
_cell_length_c 5.34010058
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.86764189
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrCoN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34010058
_cell_length_b 8.04554200
_cell_length_c 6.05095117
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.86764189
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7074082852166756,
1.7520347059114167,
0.7722915765799996
],
[
2.6972543549068835,
3.6457338475073082,
4.79506257658
],
[
0.027204064906883606,
3.6457338475073082,
7.2732504234199995
],
[
0.03735799521667542,
1.752034705911417,
3.25047942342
],
[
... | [
[
5.34010058,
0,
3.269868541210962e-16
],
[
-2.605488229876441,
5.397768553418725,
3.6700845265084584e-16
],
[
0,
0,
8.045542
]
] | [
38,
38,
38,
38,
27,
27,
27,
27,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.480729 | 0 | 0.069751 | 14 | 14 | [
"Co",
"N",
"Sr"
] |
mp-973983 | mp-973983 | NiPd3 | # generated using pymatgen
data_NiPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38998034
_cell_length_b 5.38998034
_cell_length_c 4.42051400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000419
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NiPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38998034
_cell_length_b 5.38998034
_cell_length_c 4.42051400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3153855,
1.5559532344186466,
2.6949902837857675
],
[
1.105128500000001,
3.1119064688372933,
2.275715332925972e-7
],
[
1.1051285000000002,
0.7902453084627137,
1.3687451402805337
],
[
1.105128500000001,
3.0873690863305114,
2.6949903957771326
],
[
... | [
[
4.420514,
0,
2.7067841603430313e-16
],
[
1.787122155086813e-15,
4.66785970325594,
-2.6949898286426994
],
[
0,
0,
5.38998034
]
] | [
28,
28,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | 0.067701 | 0 | 0.067701 | 194 | 194 | [
"Ni",
"Pd"
] |
mp-1105134 | mp-1105134 | AsPd3 | # generated using pymatgen
data_AsPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57046835
_cell_length_b 7.57046835
_cell_length_c 7.57046835
_cell_angle_alpha 96.06787132
_cell_angle_beta 96.06787132
_cell_angle_gamma 142.05366386
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AsPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.12459800
_cell_length_b 10.12459800
_cell_length_c 4.92270200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.135236404558758,
4.831238291605072,
7.5156558097870505
],
[
1.688247286519689,
2.3279336083716213,
2.4007526344546206
],
[
3.9780840228832823,
5.437749016627295,
3.829354731401217
],
[
3.1642009241792812,
1.7214228833493954,
6.196658818145474
],
[
... | [
[
4.6552562130795785,
0,
1.6004950980552561
],
[
2.3276281059909274,
7.159171899976691,
0.8002475488389257
],
[
0,
0,
7.57046835
]
] | [
33,
33,
33,
33,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.364722 | 0 | 0 | 82 | 82 | [
"As",
"Pd"
] |
mp-1211275 | mp-1211275 | KMg3(SiO3)4 | # generated using pymatgen
data_KMg3(SiO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31933259
_cell_length_b 5.31933259
_cell_length_c 10.37244294
_cell_angle_alpha 85.73575754
_cell_angle_beta 85.73575754
_cell_angle_gamma 120.82269515
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_KMg3(SiO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25305000
_cell_length_b 9.25130599
_cell_length_c 10.37244294
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.66107373
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
5.19314644043094,
1.5323215653849327,
5.977274124017849
],
[
2.5965732202154705,
3.093331430651282,
5.581747797008924
],
[
2.59657322021547,
3.826507799944942e-17,
5.581747797008924
],
[
5.581856048070416,
3.0803379713854153,
... | [
[
5.19314644043094,
0,
0.7910526540178491
],
[
2.59657322021547,
4.625652996036214,
0.3955263270089242
],
[
0,
0,
10.37244294
]
] | [
19,
12,
12,
12,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.047869 | 1.1338 | 0.045004 | 12 | 12 | [
"K",
"Mg",
"O",
"Si"
] |
mp-1096819 | mp-1096819 | Sr2Mn2O5 | # generated using pymatgen
data_Sr2Mn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71600586
_cell_length_b 5.71600728
_cell_length_c 7.37558300
_cell_angle_alpha 89.99992146
_cell_angle_beta 89.99995249
_cell_angle_gamma 90.00636490
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sr2Mn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71600657
_cell_length_b 5.71600657
_cell_length_c 3.68779150
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.00003429984505383175,
0.000034296043468350106,
-1.8573909783599505e-11
],
[
0.00003429984505383175,
0.000034296043468350106,
3.687813626730426
],
[
2.8583261442197805,
2.8580664984422004,
0.000005827675735272392
],
[
2.8583318602256402,
2.8580664984422004,... | [
[
5.716005859998035,
0,
0.00000473974594222543
],
[
0.0006349824601926281,
5.716007244725017,
-0.000007835397572850106
],
[
0,
0,
7.375583
]
] | [
38,
38,
38,
38,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.512919 | 0 | 0.059037 | 123 | 123 | [
"Mn",
"O",
"Sr"
] |
mp-16287 | mp-16287 | NdRh3C | # generated using pymatgen
data_NdRh3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23865000
_cell_length_b 4.23865000
_cell_length_c 4.23865000
_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_NdRh3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23865000
_cell_length_b 4.23865000
_cell_length_c 4.23865000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
-1.297712288801482e-16,
2.119325,
2.119325
],
[
2.119325,
2.119325,
2.595424577602964e-16
],
[
2.119325,
0,
2.119325
],
[
2.119325,
2.119325,
2.1193250000000003
]
] | [
[
4.23865,
0,
2.595424577602964e-16
],
[
-2.595424577602964e-16,
4.23865,
2.595424577602964e-16
],
[
0,
0,
4.23865
]
] | [
60,
45,
45,
45,
6
] | [
1,
1,
1
] | -0.386476 | 0 | 0.016337 | 221 | 221 | [
"Nd",
"Rh",
"C"
] |
mp-22302 | mp-22302 | ZrVP | # generated using pymatgen
data_ZrVP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52007100
_cell_length_b 6.63663900
_cell_length_c 7.92389600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr... | # generated using pymatgen
data_ZrVP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52007100
_cell_length_b 6.63663900
_cell_length_c 7.92389600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr... | [
[
0.88001775,
0.259791233655,
6.5808748669599995
],
[
2.64005325,
6.376847766345,
1.3430211330400006
],
[
0.8800177499999998,
3.5781107336549995,
5.30496913304
],
[
2.6400532500000002,
3.058528266345,
2.6189268669600008
],
[
2.6400532500000002,
... | [
[
3.520071,
0,
2.1554218414607116e-16
],
[
-4.0637693542232454e-16,
6.636639,
4.0637693542232454e-16
],
[
0,
0,
7.923896
]
] | [
40,
40,
40,
40,
23,
23,
23,
23,
15,
15,
15,
15
] | [
1,
1,
1
] | -1.104892 | 0 | 0 | 62 | 62 | [
"Zr",
"V",
"P"
] |
mp-505313 | mp-505313 | BaGd2CoO5 | # generated using pymatgen
data_BaGd2CoO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77423250
_cell_length_b 6.77423250
_cell_length_c 6.77423250
_cell_angle_alpha 147.57291770
_cell_angle_beta 128.58206116
_cell_angle_gamma 62.11428639
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_BaGd2CoO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78297600
_cell_length_b 5.87732600
_cell_length_c 11.60633601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.8162592159096094,
1.269443253103786e-17,
6.246094905330863
],
[
0.8594845042998912,
1.558759811428163,
2.95575749146544
],
[
2.0316575907475425,
3.6846111677369495,
0.21261498113781044
],
[
3.261830263433326,
2.6216854895825565,
4.443164891632487
],
... | [
[
3.632518431819219,
0,
-1.0562751893382745
],
[
-0.7413763367717859,
5.243370979165113,
-2.5495848380584762
],
[
0,
0,
6.7742325
]
] | [
56,
64,
64,
27,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.089095 | 0 | 0.000715 | 71 | 71 | [
"Ba",
"Co",
"Gd",
"O"
] |
mp-1094233 | mp-1094233 | MgSn2 | # generated using pymatgen
data_MgSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65820414
_cell_length_b 5.65820414
_cell_length_c 6.73603203
_cell_angle_alpha 59.92154249
_cell_angle_beta 59.92154249
_cell_angle_gamma 62.19541111
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MgSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.69010200
_cell_length_b 5.84491400
_cell_length_c 6.73603203
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.82420170
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.9653842045231416,
4.285134988083189,
0.6186816240364196
],
[
4.139032581690823,
0.4044433003273943,
2.9123669440177755
],
[
-1.447553235560978,
3.5562056972458023,
3.7896290452297707
],
[
1.3927087313797242,
2.009062234537977,
3.39321462440757
],
... | [
[
5.268760832931667,
0,
-2.0628701789686987
],
[
-3.095112455763986,
4.689578288410583,
-0.6658892197324119
],
[
0,
0,
6.259807966755306
]
] | [
12,
12,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.032959 | 0 | 0.060609 | 15 | 15 | [
"Mg",
"Sn"
] |
mp-3996 | mp-3996 | GaAsO4 | # generated using pymatgen
data_GaAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11197370
_cell_length_b 5.11197370
_cell_length_c 11.64506600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999611
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GaAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11197370
_cell_length_b 5.11197370
_cell_length_c 11.64506600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3933988691924784,
2.413437447445484,
7.763377333333335
],
[
3.9493858694776756,
2.013661553465244,
3.8816886666666686
],
[
2.3251762621854453,
2.6186670324498555e-17,
11.645066
],
[
1.3954257668837033,
2.416948136953206,
1.9408482150219997
],
[
... | [
[
5.111974000570399,
0,
1.4481043771998374e-15
],
[
-2.5559870002851985,
4.427099000910728,
3.130181114515226e-16
],
[
0,
0,
11.645066
]
] | [
31,
31,
31,
33,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.941136 | 3.0868 | 0 | 152 | 152 | [
"As",
"Ga",
"O"
] |
mp-1218883 | mp-1218883 | Sr2CeEuCu2RuO10 | # generated using pymatgen
data_Sr2CeEuCu2RuO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89765054
_cell_length_b 3.89765054
_cell_length_c 14.72856415
_cell_angle_alpha 82.43435123
_cell_angle_beta 82.43435123
_cell_angle_gamma 90.07743923
_symmetry_Int_Tables_number 1
_chemical_formula_str... | # generated using pymatgen
data_Sr2CeEuCu2RuO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50838400
_cell_length_b 5.51583400
_cell_length_c 14.72856415
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.73835017
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_st... | [
[
1.6100515236046626,
1.640965177117957,
11.953629936562304
],
[
2.20905839936141,
2.2514732320219197,
1.6479240819514471
],
[
2.6783175332892104,
2.7297423349237033,
5.345274274361667
],
[
1.1214014850497038,
1.142932856220054,
8.397784475403236
],
[
... | [
[
3.86372014880062,
0,
-0.5131728205141084
],
[
-0.0734729581910393,
3.8630215004142223,
-0.5131728205141084
],
[
0,
0,
14.72856415
]
] | [
38,
38,
58,
63,
29,
29,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.441764 | 0 | 0.030723 | 8 | 8 | [
"Ce",
"Cu",
"Eu",
"O",
"Ru",
"Sr"
] |
mp-1224050 | mp-1224050 | InGa(CuTe2)2 | # generated using pymatgen
data_InGa(CuTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16975600
_cell_length_b 6.16975600
_cell_length_c 7.53564167
_cell_angle_alpha 65.83463993
_cell_angle_beta 65.83463993
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_InGa(CuTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16975600
_cell_length_b 6.16975600
_cell_length_c 12.28868800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.247908277676956,
2.7569143850808357,
5.009919623190983
],
[
0.5573190591571461,
4.135371577621253,
1.242097968521242
],
[
3.9384974961967654,
1.3784571925404179,
1.2420987881909618
],
[
0,
0,
0
],
[
1.6638616105482908,
1.9712158406478784,
... | [
[
5.629086714716576,
0,
-2.5257220468090607
],
[
-1.1332701593626635,
5.5138287701616715,
-2.5257236861484977
],
[
0,
0,
7.535642489669763
]
] | [
49,
31,
29,
29,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.482092 | 0.1835 | 0.006212 | 82 | 82 | [
"Cu",
"Ga",
"In",
"Te"
] |
mp-10857 | mp-10857 | Tm(BC)2 | # generated using pymatgen
data_Tm(BC)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33087200
_cell_length_b 5.33087200
_cell_length_c 3.48223100
_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_Tm(BC)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33087200
_cell_length_b 5.33087200
_cell_length_c 3.48223100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.482231,
2.665436,
2.6654360000000006
],
[
0,
0,
0
],
[
1.7411155,
0.7264379274399999,
3.3918739274400003
],
[
1.7411154999999998,
3.3918739274399994,
4.60443407256
],
[
1.7411154999999998,
4.60443407256,
1.9389980725600005
],
[
... | [
[
3.482231,
0,
2.1322515240208434e-16
],
[
-3.2642176657321245e-16,
5.330872,
3.2642176657321245e-16
],
[
0,
0,
5.330872
]
] | [
69,
69,
5,
5,
5,
5,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.438521 | 0 | 0.008674 | 127 | 127 | [
"Tm",
"B",
"C"
] |
mp-865809 | mp-865809 | TiTc2Sb | # generated using pymatgen
data_TiTc2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48514437
_cell_length_b 4.48514437
_cell_length_c 4.48514437
_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_TiTc2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34295200
_cell_length_b 6.34295200
_cell_length_c 6.34295200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.884248964060752,
2.7465787823041805,
6.727716555
],
[
1.2947496546869173,
0.9155262607680602,
2.242572185
],
[
2.589499309373835,
1.8310525215361209,
4.4851443699999995
]
] | [
[
3.8842489640607525,
0,
2.2425721849999998
],
[
1.2947496546869168,
3.662105043072241,
2.2425721849999998
],
[
0,
0,
4.48514437
]
] | [
22,
43,
43,
51
] | [
1,
1,
1
] | -0.400822 | 0 | 0 | 225 | 225 | [
"Ti",
"Tc",
"Sb"
] |
mp-1185018 | mp-1185018 | La2RuAu | # generated using pymatgen
data_La2RuAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19502584
_cell_length_b 5.19502584
_cell_length_c 5.19502584
_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_La2RuAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34687600
_cell_length_b 7.34687600
_cell_length_c 7.34687600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.499024350756591,
3.181290627143392,
7.792538759999999
],
[
1.499674783585531,
1.0604302090477988,
2.597512920000001
],
[
0,
0,
0
],
[
2.999349567171061,
2.120860418095596,
5.19502584
]
] | [
[
4.499024350756592,
0,
2.5975129199999993
],
[
1.49967478358553,
4.241720836191188,
2.5975129199999993
],
[
0,
0,
5.19502584
]
] | [
57,
57,
44,
79
] | [
1,
1,
1
] | -0.451111 | 0 | 0.059658 | 225 | 225 | [
"Au",
"La",
"Ru"
] |
mp-36028 | mp-36028 | Co2SnO4 | # generated using pymatgen
data_Co2SnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20421575
_cell_length_b 6.20421575
_cell_length_c 6.20421575
_cell_angle_alpha 121.24353644
_cell_angle_beta 118.92089563
_cell_angle_gamma 89.86945473
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Co2SnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08723800
_cell_length_b 6.30513400
_cell_length_c 8.78407600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.271556117716715,
1.9884041143999098,
9.248825825901518
],
[
1.8365362231446856,
3.133787661876669,
2.941991683932557
],
[
2.652210374260328,
2.9277459847670075e-16,
4.595224327373574
],
[
5.304420748520656,
1.981867559287557e-17,
6.088340779635665
],... | [
[
5.304420748520656,
0,
2.986232904524183
],
[
1.803671592340746,
5.122191776276579,
3.0003688550869287
],
[
0,
0,
6.204215750222963
]
] | [
27,
27,
27,
27,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.645159 | 0 | 0 | 74 | 74 | [
"Co",
"O",
"Sn"
] |
mp-979968 | mp-979968 | Yb2CdHg | # generated using pymatgen
data_Yb2CdHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33931805
_cell_length_b 5.33931805
_cell_length_c 5.33931805
_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_Yb2CdHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55093600
_cell_length_b 7.55093600
_cell_length_c 7.55093600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.6239850701847915,
3.26965119923302,
8.008977075
],
[
1.541328356728264,
1.0898837330776738,
2.669659025000001
],
[
3.0826567134565277,
2.1797674661553463,
5.339318050000001
],
[
0,
0,
0
]
] | [
[
4.6239850701847915,
0,
2.6696590250000005
],
[
1.541328356728264,
4.3595349323106936,
2.6696590250000005
],
[
0,
0,
5.33931805
]
] | [
70,
70,
48,
80
] | [
1,
1,
1
] | -0.513034 | 0 | 0.003879 | 225 | 225 | [
"Yb",
"Cd",
"Hg"
] |
mp-1040468 | mp-1040468 | Si3H | # generated using pymatgen
data_Si3H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.42907258
_cell_length_b 11.42907258
_cell_length_c 11.42907292
_cell_angle_alpha 19.52761338
_cell_angle_beta 19.52761338
_cell_angle_gamma 19.52761315
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Si3H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87644405
_cell_length_b 3.87644405
_cell_length_c 33.62339762
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3123940663836007,
1.950167960525312,
3.6089406369574086
],
[
2.3614858377330714,
1.3903219024327231,
9.134921922915918
],
[
3.71600551336294,
2.187793706926832,
1.263446891497202
],
[
1.957874390753732,
1.1526961560312032,
11.480415668376128
],
[
... | [
[
3.820294615278216,
0,
0.6573948199366626
],
[
1.8535852888384559,
3.340489862958035,
0.6573948199366627
],
[
0,
0,
11.42907292
]
] | [
14,
14,
14,
14,
14,
14,
1,
1
] | [
1,
1,
1
] | 0.003312 | 0.9481 | 0.044167 | 166 | 166 | [
"H",
"Si"
] |
mp-1225686 | mp-1225686 | DyGaCo4 | # generated using pymatgen
data_DyGaCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98480202
_cell_length_b 4.98480202
_cell_length_c 4.01286900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 121.20691374
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyGaCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89359200
_cell_length_b 8.68595200
_cell_length_c 4.01286900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
8.161570209623753e-16,
2.1317549328320093,
3.7837892943650924
],
[
2.0064345,
0,
1.2285867940619102e-16
],
[
1.3320204922599382e-15,
3.479160482697541,
1.1905842709186696
],
[
4.012869,
0.7843493829664783,
1.392192297811514
],
[
2.0064345,
5.... | [
[
4.012869,
0,
2.4571735881238204e-16
],
[
1.6323140419247506e-15,
4.263509865664019,
-2.4020254512698163
],
[
0,
0,
4.984802020000001
]
] | [
66,
31,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.236421 | 0 | 0.022822 | 65 | 65 | [
"Co",
"Dy",
"Ga"
] |
mp-558749 | mp-558749 | RbMnF3 | # generated using pymatgen
data_RbMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31233400
_cell_length_b 4.31233400
_cell_length_c 4.31233400
_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_RbMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31233400
_cell_length_b 4.31233400
_cell_length_c 4.31233400
_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
],
[
2.156167,
2.156167,
2.1561670000000004
],
[
2.156167,
0,
2.156167
],
[
2.156167,
2.156167,
2.6405430149771513e-16
],
[
-1.3202715074885756e-16,
2.156167,
2.156167
]
] | [
[
4.312334,
0,
2.6405430149771513e-16
],
[
-2.6405430149771513e-16,
4.312334,
2.6405430149771513e-16
],
[
0,
0,
4.312334
]
] | [
37,
25,
9,
9,
9
] | [
1,
1,
1
] | -3.014907 | 3.4282 | 0 | 221 | 221 | [
"F",
"Mn",
"Rb"
] |
mp-20103 | mp-20103 | TmInPt | # generated using pymatgen
data_TmInPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65156554
_cell_length_b 7.65156554
_cell_length_c 3.81246300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999600
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmInPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65156554
_cell_length_b 7.65156554
_cell_length_c 3.81246300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9062315000000016,
3.945574110826382,
-2.2779784586285903
],
[
1.9062315000000012,
2.680876292625223,
1.547804399663972
],
[
1.9062315,
5.1669472149612754e-17,
4.555956366351119
],
[
3.812463000000003,
6.626450403451604,
-1.814385592851539
],
[
... | [
[
3.812463,
0,
2.334460304908858e-16
],
[
2.5369820599646666e-15,
6.626450403451604,
-3.825783232613499
],
[
0,
0,
7.65156554
]
] | [
69,
69,
69,
49,
49,
49,
78,
78,
78
] | [
1,
1,
1
] | -0.994431 | 0 | 0 | 189 | 189 | [
"In",
"Pt",
"Tm"
] |
mp-30363 | mp-30363 | BaAu2 | # generated using pymatgen
data_BaAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90629962
_cell_length_b 4.90629962
_cell_length_c 4.24467500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999488
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90629962
_cell_length_b 4.90629962
_cell_length_c 4.24467500
_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
],
[
2.1223375000000004,
1.4163267762378309,
2.45314968343583
],
[
2.122337500000001,
2.8326535524756626,
-2.531283435144693e-7
]
] | [
[
4.244675,
0,
2.599113826085396e-16
],
[
1.6267513088868822e-15,
4.248980328713493,
-2.453150189692515
],
[
0,
0,
4.906299620000001
]
] | [
56,
79,
79
] | [
1,
1,
1
] | -0.740446 | 0 | 0 | 191 | 191 | [
"Ba",
"Au"
] |
mp-20761 | mp-20761 | LaCoGe | # generated using pymatgen
data_LaCoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18943500
_cell_length_b 4.18943500
_cell_length_c 7.05885200
_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_LaCoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18943500
_cell_length_b 4.18943500
_cell_length_c 7.05885200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0947175,
0,
2.1927406087240002
],
[
-1.2826445407464727e-16,
2.0947175,
4.866111391276
],
[
2.0947175,
2.0947175,
2.5652890814929455e-16
],
[
0,
0,
0
],
[
-1.2826445407464727e-16,
2.0947175,
1.243727369288
],
[
2.0947175,
0,... | [
[
4.189435,
0,
2.5652890814929455e-16
],
[
-2.5652890814929455e-16,
4.189435,
2.5652890814929455e-16
],
[
0,
0,
7.058852
]
] | [
57,
57,
27,
27,
32,
32
] | [
1,
1,
1
] | -0.617813 | 0 | 0 | 129 | 129 | [
"La",
"Co",
"Ge"
] |
mp-1101190 | mp-1101190 | VF4 | # generated using pymatgen
data_VF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17608500
_cell_length_b 4.93471300
_cell_length_c 10.39217928
_cell_angle_alpha 65.86856701
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VF... | # generated using pymatgen
data_VF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93471300
_cell_length_b 6.17608500
_cell_length_c 10.39217928
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.13143299
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
3.682632918648652,
4.154998240259999,
6.8706701739494624
],
[
3.7001448675575324,
1.06695574026,
6.858449247256638
],
[
1.221706989913257,
5.1091292597399995,
2.2942970335474295
],
[
1.2392189388221369,
2.0210867597399997,
2.2820761068546043
],
[
... | [
[
4.921851857470791,
0,
-0.3560430949763468
],
[
-3.7817613632559902e-16,
6.176085,
3.7817613632559902e-16
],
[
0,
0,
9.508789375780413
]
] | [
23,
23,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.962313 | 2.7841 | 0.045181 | 14 | 14 | [
"F",
"V"
] |
mp-867883 | mp-867883 | La3Pb | # generated using pymatgen
data_La3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09022100
_cell_length_b 5.09022100
_cell_length_c 5.09022100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_La3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09022100
_cell_length_b 5.09022100
_cell_length_c 5.09022100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
2.5451105,
2.5451105,
3.1168614273013197e-16
],
[
2.5451105,
0,
2.5451105
],
[
-1.5584307136506599e-16,
2.5451105,
2.5451105
],
[
0,
0,
0
]
] | [
[
5.090221,
0,
3.1168614273013197e-16
],
[
-3.1168614273013197e-16,
5.090221,
3.1168614273013197e-16
],
[
0,
0,
5.090221
]
] | [
57,
57,
57,
82
] | [
1,
1,
1
] | -0.375848 | 0 | 0 | 221 | 221 | [
"La",
"Pb"
] |
mp-1223787 | mp-1223787 | InAg3 | # generated using pymatgen
data_InAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08551579
_cell_length_b 3.08551579
_cell_length_c 9.47325900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999555
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_InAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08551579
_cell_length_b 3.08551579
_cell_length_c 9.47325900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5427579987685591,
0.8907116660024013,
6.456814807110901e-16
],
[
1.5427579987685591,
0.8907116660024013,
4.736629500000001
],
[
9.452719347553746e-16,
1.7814233320048025,
7.074677187495
],
[
9.452719347553746e-16,
1.7814233320048025,
2.3985818125050002... | [
[
3.085515997537117,
0,
8.740555451680822e-16
],
[
-1.5427579987685578,
2.6721349980072038,
1.8893335179710584e-16
],
[
0,
0,
9.473259
]
] | [
49,
47,
47,
47
] | [
1,
1,
1
] | 0.046174 | 0 | 0.079553 | 187 | 187 | [
"Ag",
"In"
] |
mp-5176 | mp-5176 | Y(SiNi)2 | # generated using pymatgen
data_Y(SiNi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54894728
_cell_length_b 5.54894728
_cell_length_c 5.54894728
_cell_angle_alpha 138.00680984
_cell_angle_beta 138.00680984
_cell_angle_gamma 60.89256915
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Y(SiNi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97651400
_cell_length_b 3.97651400
_cell_length_c 9.56754600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.9845269125816467,
2.3019560527594005,
-0.37815948299949903
],
[
1.181107813029812,
1.370028424370655,
3.077437664280221
],
[
0.5179858859834998,
2.753988357847543,
1.3496390906819238
],
[
2.647648839627959,
0.917996119282514,
... | [
[
3.712480316450188,
0,
-1.4248345494427666
],
[
-0.5468455908387295,
3.6719844771300565,
-1.4248345492765118
],
[
0,
0,
5.548947279999999
]
] | [
39,
14,
14,
28,
28
] | [
1,
1,
1
] | -0.830699 | 0 | 0 | 139 | 139 | [
"Y",
"Si",
"Ni"
] |
mp-1221275 | mp-1221275 | Na2Zn3GeAs4 | # generated using pymatgen
data_Na2Zn3GeAs4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.58291030
_cell_length_b 8.58291030
_cell_length_c 7.17896092
_cell_angle_alpha 65.50587103
_cell_angle_beta 65.50587103
_cell_angle_gamma 27.85161106
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Na2Zn3GeAs4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.66128600
_cell_length_b 4.13121600
_cell_length_c 7.17896092
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.28713504
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.608317856249652,
3.1957640284611144,
6.486381681495543
],
[
3.259256576644886,
6.453063324697923,
4.5617439559319015
],
[
0.40877526029402533,
3.3650249612162866,
1.648599715483206
],
[
0.591005218389708,
6.352192221192197,
2.383537189079256
],
[
... | [
[
4.0097920696631295,
0,
-0.9942400096320764
],
[
-0.7380066375980174,
6.4910620016556155,
-2.9763971818981285
],
[
0,
0,
8.5829103
]
] | [
11,
11,
30,
30,
30,
32,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.278449 | 0 | 0.042602 | 8 | 8 | [
"As",
"Ge",
"Na",
"Zn"
] |
mp-10314 | mp-10314 | Yb(ZnAs)2 | # generated using pymatgen
data_Yb(ZnAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18361263
_cell_length_b 4.18361263
_cell_length_c 6.96498100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000998
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Yb(ZnAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18361263
_cell_length_b 4.18361263
_cell_length_c 6.96498100
_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
],
[
2.688794373947887e-16,
2.415409999568576,
2.551885458628001
],
[
2.0918059994559317,
1.2077049997842875,
4.413095541372002
],
[
2.688794373947887e-16,
2.415409999568576,
5.189579483176001
],
[
2.0918059994559317,
1.20770499978428... | [
[
4.1836119989118625,
0,
1.1851208256250988e-15
],
[
-2.091805999455931,
3.623114999352862,
2.56172390810097e-16
],
[
0,
0,
6.964981
]
] | [
70,
30,
30,
33,
33
] | [
1,
1,
1
] | -0.691232 | 0.4282 | 0 | 164 | 164 | [
"Yb",
"Zn",
"As"
] |
mp-1272954 | mp-1272954 | Ca2MnWO6 | # generated using pymatgen
data_Ca2MnWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62075850
_cell_length_b 5.72751211
_cell_length_c 9.73754029
_cell_angle_alpha 106.48996845
_cell_angle_beta 90.02798005
_cell_angle_gamma 60.64733058
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ca2MnWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62061901
_cell_length_b 5.62061901
_cell_length_c 14.16164845
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.7652677881693015,
0.8700866609442215,
1.6606584258058235
],
[
5.576069218389279,
0.8724894198047871,
6.530196594395013
],
[
5.573204146740513,
3.25160305614146,
9.775136328078785
],
[
2.7628846536567098,
3.2510790753290375,
4.905514578239966
],
[
... | [
[
5.620757829781164,
0,
0.00274486356505867
],
[
2.8067406305025635,
4.720547859657558,
1.625739803278855
],
[
0,
0,
9.73754029
]
] | [
20,
20,
20,
20,
25,
25,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.75696 | 2.6787 | 0.020585 | 146 | 146 | [
"Ca",
"Mn",
"O",
"W"
] |
mp-1189617 | mp-1189617 | Gd3Cu3Sb4 | # generated using pymatgen
data_Gd3Cu3Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37332943
_cell_length_b 8.37332943
_cell_length_c 8.37332943
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Gd3Cu3Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.66868800
_cell_length_b 9.66868800
_cell_length_c 9.66868800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
6.414241190727908,
0.8545993562983819,
3.488887261494539
],
[
3.453822179622719,
2.563798068895146,
-0.697777453041402
],
[
-2.1032627820277743e-16,
1.709198712596765,
2.093332357500001
],
[
-1.0516313910138872e-16,
5.127596137790291,
-2.0933323574999987... | [
[
7.894450696280502,
0,
-2.7911098112374915
],
[
-3.9472253481402517,
6.8367948503870535,
-2.7911098093812545
],
[
0,
0,
8.37332943
]
] | [
64,
64,
64,
64,
64,
64,
29,
29,
29,
29,
29,
29,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.827454 | 0.3542 | 0 | 220 | 220 | [
"Cu",
"Gd",
"Sb"
] |
mp-4226 | mp-4226 | LiCrS2 | # generated using pymatgen
data_LiCrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50817640
_cell_length_b 3.50817640
_cell_length_c 5.97929500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000756
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiCrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50817640
_cell_length_b 3.50817640
_cell_length_c 5.97929500
_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,
2.9896475
],
[
0,
0,
0
],
[
6.49142961443938e-17,
2.0254466660535164,
1.3251492957850004
],
[
1.7540879995614607,
1.0127233330267582,
4.654145704215001
]
] | [
[
3.5081759991229204,
0,
9.937853791412984e-16
],
[
-1.7540879995614598,
3.038169999080275,
2.1481384995521423e-16
],
[
0,
0,
5.979295
]
] | [
3,
24,
16,
16
] | [
1,
1,
1
] | -1.253142 | 0.7271 | 0 | 164 | 164 | [
"Li",
"Cr",
"S"
] |
mp-643063 | mp-643063 | NbSe2 | # generated using pymatgen
data_NbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47030090
_cell_length_b 3.47030090
_cell_length_c 26.57218800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001719
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47030090
_cell_length_b 3.47030090
_cell_length_c 26.57218800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-7.205458451499086e-16,
2.0035793323118045,
13.286094
],
[
0,
0,
0
],
[
-7.205458451499086e-16,
2.0035793323118045,
6.655961083368
],
[
-7.205458451499086e-16,
2.0035793323118045,
19.916226916632002
],
[
-7.205458451499086e-16,
2.003579332311... | [
[
3.470299998322926,
0,
9.830559813503127e-16
],
[
-1.7351499991614634,
3.0053689984677066,
2.1249464446315896e-16
],
[
0,
0,
26.572188
]
] | [
41,
41,
41,
41,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.138779 | 0 | 0.017225 | 187 | 187 | [
"Nb",
"Se"
] |
mp-13053 | mp-13053 | SrSi | # generated using pymatgen
data_SrSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05866100
_cell_length_b 6.13872700
_cell_length_c 8.90659200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr... | # generated using pymatgen
data_SrSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05866100
_cell_length_b 6.13872700
_cell_length_c 8.90659200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr... | [
[
1.0146652499999997,
2.406417816362,
6.061345559232
],
[
3.0439957499999992,
3.7323091836380002,
2.8452464407680007
],
[
3.0439957499999992,
5.475781316362,
7.298542440768
],
[
1.01466525,
0.6629456836380001,
1.608049559232
],
[
1.0146652499999995... | [
[
4.058661,
0,
2.4852131012370976e-16
],
[
-3.7588861856947173e-16,
6.138727,
3.7588861856947173e-16
],
[
0,
0,
8.906592
]
] | [
38,
38,
38,
38,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.424002 | 0 | 0.00596 | 62 | 62 | [
"Sr",
"Si"
] |
mp-1210487 | mp-1210487 | Nd(BrO2)3 | # generated using pymatgen
data_Nd(BrO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46183000
_cell_length_b 5.91740199
_cell_length_c 11.27272316
_cell_angle_alpha 77.41406799
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Nd(BrO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91740199
_cell_length_b 6.46183000
_cell_length_c 11.53339977
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.46288862
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.4438021397222973,
2.0823764121399995,
2.4958249682954556
],
[
4.3314064191668935,
4.379453587859999,
7.487474904886367
],
[
4.286059481562495,
1.3180840834,
5.2180631972887435
],
[
1.4891490773266953,
5.143745916599999,
4.765236675893079
],
[
4... | [
[
5.775208558889191,
0,
-1.2894232868181774
],
[
-3.9567297130671706e-16,
6.46183,
3.9567297130671706e-16
],
[
0,
0,
11.27272316
]
] | [
60,
60,
35,
35,
35,
35,
35,
35,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.035651 | 1.7496 | 0.058785 | 13 | 13 | [
"Br",
"Nd",
"O"
] |
mp-1924 | mp-1924 | TbSi | # generated using pymatgen
data_TbSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85003300
_cell_length_b 5.72780600
_cell_length_c 7.96277400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb... | # generated using pymatgen
data_TbSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85003300
_cell_length_b 5.72780600
_cell_length_c 7.96277400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb... | [
[
0.9625082499999998,
2.2077828227,
5.410282905978
],
[
2.88752475,
3.5200231773,
2.5524910940220003
],
[
2.8875247499999994,
5.0716858227,
6.533878094022
],
[
0.96250825,
0.6561201773,
1.428895905978
],
[
0.9625082499999996,
4.991834479254,
... | [
[
3.850033,
0,
2.3574652950308406e-16
],
[
-3.5072696420185024e-16,
5.727806,
3.5072696420185024e-16
],
[
0,
0,
7.962774
]
] | [
65,
65,
65,
65,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.789088 | 0 | 0 | 62 | 62 | [
"Si",
"Tb"
] |
mp-29231 | mp-29231 | Mo3S3Br | # generated using pymatgen
data_Mo3S3Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56415841
_cell_length_b 6.56415841
_cell_length_c 6.56415790
_cell_angle_alpha 94.20850875
_cell_angle_beta 94.20850875
_cell_angle_gamma 94.20849828
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mo3S3Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.61771821
_cell_length_b 9.61771821
_cell_length_c 10.50200197
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.640140601164101,
2.9408165401925723,
4.615449427255492
],
[
4.796986364769208,
3.86161388308117,
2.2974474184854454
],
[
2.545872677038363,
5.08775135507355,
3.291613648261834
],
[
2.3878504213230953,
3.585079057144031,
0.9852698339974015
],
[
... | [
[
6.546458747209518,
0,
-0.48171931937355333
],
[
-0.5184677247223215,
6.5258955973366035,
-0.48171931937355333
],
[
0,
0,
6.5641579
]
] | [
42,
42,
42,
42,
42,
42,
16,
16,
16,
16,
16,
16,
35,
35
] | [
1,
1,
1
] | -0.977551 | 0 | 0.027137 | 148 | 148 | [
"Br",
"Mo",
"S"
] |
mp-1114583 | mp-1114583 | Rb2LiYCl6 | # generated using pymatgen
data_Rb2LiYCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41072938
_cell_length_b 7.41072938
_cell_length_c 7.41072938
_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_Rb2LiYCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.48035400
_cell_length_b 10.48035400
_cell_length_c 10.48035400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.1392933012172346,
1.5127088002376603,
3.7053646899999992
],
[
6.417879903651705,
4.538126400712984,
11.11609407
],
[
4.278586602434471,
3.025417600475322,
7.41072938
],
[
0,
0,
0
],
[
3.2162606135026195,
4.527773421684157,
5.57072679296... | [
[
6.417879903651704,
0,
3.7053646899999997
],
[
2.139293301217236,
6.0508352009506465,
3.7053646899999992
],
[
0,
0,
7.410729380000001
]
] | [
37,
37,
3,
39,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.461089 | 4.9785 | 0.004949 | 225 | 225 | [
"Cl",
"Li",
"Rb",
"Y"
] |
mp-1102677 | mp-1102677 | UGePd | # generated using pymatgen
data_UGePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51563900
_cell_length_b 6.69312700
_cell_length_c 7.71707600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U... | # generated using pymatgen
data_UGePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51563900
_cell_length_b 6.69312700
_cell_length_c 7.71707600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U... | [
[
1.1289097499999996,
6.664460337058999,
6.045495601792
],
[
1.1289097499999998,
3.317896837059,
5.530118398208
],
[
3.38672925,
0.028666662941,
1.671580398208
],
[
3.38672925,
3.375230162941,
2.1869576017920003
],
[
1.1289097499999998,
5.25260... | [
[
4.515639,
0,
2.7650314237274775e-16
],
[
-4.098358278418363e-16,
6.693127,
4.098358278418363e-16
],
[
0,
0,
7.717076
]
] | [
92,
92,
92,
92,
32,
32,
32,
32,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.461101 | 0 | 0 | 62 | 62 | [
"Ge",
"Pd",
"U"
] |
mp-1184152 | mp-1184152 | Dy2GaAg | # generated using pymatgen
data_Dy2GaAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12270296
_cell_length_b 5.12270296
_cell_length_c 5.12270296
_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_Dy2GaAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24459600
_cell_length_b 7.24459600
_cell_length_c 7.24459600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4787969664672456,
1.045667362987084,
2.5613514799999986
],
[
4.436390899401738,
3.137002088961256,
7.684054439999998
],
[
0,
0,
0
],
[
2.957593932934492,
2.0913347259741704,
5.122702959999998
]
] | [
[
4.436390899401739,
0,
2.5613514799999995
],
[
1.4787969664672453,
4.182669451948342,
2.561351479999999
],
[
0,
0,
5.122702959999999
]
] | [
66,
66,
31,
47
] | [
1,
1,
1
] | -0.463639 | 0 | 0.01779 | 225 | 225 | [
"Ag",
"Dy",
"Ga"
] |
mp-1780 | mp-1780 | ScRh | # generated using pymatgen
data_ScRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23610100
_cell_length_b 3.23610100
_cell_length_c 3.23610100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc... | # generated using pymatgen
data_ScRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23610100
_cell_length_b 3.23610100
_cell_length_c 3.23610100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc... | [
[
1.6180505,
1.6180505,
1.6180505000000003
],
[
0,
0,
0
]
] | [
[
3.236101,
0,
1.9815403656837745e-16
],
[
-1.9815403656837745e-16,
3.236101,
1.9815403656837745e-16
],
[
0,
0,
3.236101
]
] | [
21,
45
] | [
1,
1,
1
] | -1.031211 | 0 | 0 | 221 | 221 | [
"Sc",
"Rh"
] |
mp-1229141 | mp-1229141 | Ag2HgGeS4 | # generated using pymatgen
data_Ag2HgGeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71201944
_cell_length_b 7.02116500
_cell_length_c 8.15470123
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.88363953
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ag2HgGeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71201944
_cell_length_b 7.02116500
_cell_length_c 10.55121034
_cell_angle_alpha 90.00000000
_cell_angle_beta 129.38793606
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
6.532184256337743,
1.32149559164,
2.013646887494193
],
[
3.1761814571765434,
5.699669408359999,
6.084181876575057
],
[
6.408461857143866,
4.58278460715,
4.089941362641178
],
[
3.052459057982667,
2.43838039285,
8.160476351722043
],
[
6.52121683919... | [
[
6.712005598322398,
0,
0.01363125183827169
],
[
-4.299223621767713e-16,
7.021165,
4.299223621767713e-16
],
[
0,
0,
8.15470123
]
] | [
47,
47,
47,
47,
80,
80,
32,
32,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.467815 | 0.4441 | 0 | 7 | 7 | [
"Ag",
"Ge",
"Hg",
"S"
] |
mp-13401 | mp-13401 | Yb(CuGe)2 | # generated using pymatgen
data_Yb(CuGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86020855
_cell_length_b 5.86020855
_cell_length_c 5.86020855
_cell_angle_alpha 138.95994198
_cell_angle_beta 138.95994198
_cell_angle_gamma 59.43593768
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Yb(CuGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10841400
_cell_length_b 4.10841400
_cell_length_c 10.17890200
_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
],
[
2.7510452180729685,
0.9524479274262421,
1.4899622188950914
],
[
0.5576677829758547,
2.857343782278726,
1.4899622188796098
],
[
2.0535527241009524,
2.3645472246283887,
-0.37358001113763123
],
[
1.2551602769478714,
1.44524448507658... | [
[
3.8477339356215254,
0,
-1.4401420560971674
],
[
-0.5390209345727021,
3.8097917097049674,
-1.4401420561281306
],
[
0,
0,
5.860208549999999
]
] | [
70,
29,
29,
32,
32
] | [
1,
1,
1
] | -0.446478 | 0 | 0 | 139 | 139 | [
"Cu",
"Ge",
"Yb"
] |
mp-1219699 | mp-1219699 | PrYFe4 | # generated using pymatgen
data_PrYFe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23809571
_cell_length_b 5.23809571
_cell_length_c 5.23809571
_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_PrYFe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40778599
_cell_length_b 7.40778599
_cell_length_c 7.40778599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.5363239523142855,
3.2076654283403925,
7.857143565
],
[
0,
0,
0
],
[
3.0242189924254927,
3.742746790659948,
5.2380957100000005
],
[
2.2679427204994473,
1.6036744693423985,
3.9281867824653154
],
[
2.267942720499447,
1.603674469342398,
6.5... | [
[
4.5363239523142855,
0,
2.6190478550000003
],
[
1.512107984104762,
4.276887237787189,
2.6190478550000003
],
[
0,
0,
5.23809571
]
] | [
59,
39,
26,
26,
26,
26
] | [
1,
1,
1
] | 0.033234 | 0 | 0.074839 | 216 | 216 | [
"Fe",
"Pr",
"Y"
] |
mp-1209368 | mp-1209368 | Rb3HoV2O8 | # generated using pymatgen
data_Rb3HoV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07384606
_cell_length_b 6.07384606
_cell_length_c 7.87208500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000062
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Rb3HoV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07384606
_cell_length_b 6.07384606
_cell_length_c 7.87208500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.036923001540095,
1.753368334355785,
2.4508398393050004
],
[
1.485763068359953e-15,
3.50673666871157,
5.421245160695
],
[
0,
0,
0
],
[
0,
0,
3.9360425
],
[
3.036923001540095,
1.753368334355785,
5.889547625260001
],
[
1.4857630683... | [
[
6.073846003080188,
0,
1.7205805394387258e-15
],
[
-3.0369230015400936,
5.260105003067356,
3.7191580679463815e-16
],
[
0,
0,
7.872085
]
] | [
37,
37,
37,
67,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.720707 | 3.3846 | 0 | 164 | 164 | [
"Ho",
"O",
"Rb",
"V"
] |
mp-1078499 | mp-1078499 | Er3(CoGe2)2 | # generated using pymatgen
data_Er3(CoGe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67766642
_cell_length_b 5.67766642
_cell_length_c 7.99005210
_cell_angle_alpha 73.65135946
_cell_angle_beta 73.65135946
_cell_angle_gamma 43.13172995
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Er3(CoGe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.56041001
_cell_length_b 4.17388600
_cell_length_c 7.99005210
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.61801721
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.0869430014924566,
1.2436513070323498,
5.138898266582534
],
[
7.472609349347364e-16,
3.788888519581024,
1.2529962132599535
],
[
0,
0,
0
],
[
2.086943001492457,
1.9122846134758564,
2.351745589471868
],
[
7.852849260451321e-16,
3.1202552131375... | [
[
4.173886002984912,
0,
2.555768066780706e-16
],
[
-2.0869430014924557,
5.032539826613373,
-1.5981576201575116
],
[
0,
0,
7.9900521
]
] | [
68,
68,
68,
27,
27,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.713973 | 0 | 0.000467 | 12 | 12 | [
"Co",
"Er",
"Ge"
] |
mp-1104067 | mp-1104067 | TiBe12 | # generated using pymatgen
data_TiBe12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58493414
_cell_length_b 5.58493414
_cell_length_c 5.58493414
_cell_angle_alpha 97.90379147
_cell_angle_beta 97.90379147
_cell_angle_gamma 136.46716889
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiBe12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33516800
_cell_length_b 7.33516800
_cell_length_c 4.14205000
_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
],
[
2.885051777286517,
2.5933735172450945,
1.1519772060718139
],
[
0.9616839259404839,
2.5933735172450945,
5.968926542095136
],
[
3.8467357026920665,
1.0416721533626363e-17,
4.328436677953356
],
[
1.9233678513460333,
1.54377871048557... | [
[
3.8467357026920665,
0,
1.5359696079533554
],
[
1.923367851880968,
5.18674703449019,
0.7679848041902725
],
[
0,
0,
5.58493414
]
] | [
22,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4
] | [
1,
1,
1
] | -0.147715 | 0 | 0 | 139 | 139 | [
"Be",
"Ti"
] |
mp-1216530 | mp-1216530 | TlPb | # generated using pymatgen
data_TlPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14393333
_cell_length_b 6.14393333
_cell_length_c 6.14393349
_cell_angle_alpha 33.68830917
_cell_angle_beta 33.68830917
_cell_angle_gamma 33.68830412
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl... | # generated using pymatgen
data_TlPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56064828
_cell_length_b 3.56064828
_cell_length_c 17.36941583
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4778192012305142,
1.5180687591953965,
4.103734112072644
],
[
0,
0,
0
]
] | [
[
3.4078841375667057,
0,
1.0317673670726442
],
[
1.547754264894323,
3.036137518390793,
1.0317673670726442
],
[
0,
0,
6.14393349
]
] | [
81,
82
] | [
1,
1,
1
] | -0.003801 | 0 | 0 | 166 | 166 | [
"Pb",
"Tl"
] |
mp-974708 | mp-974708 | NdTmTl2 | # generated using pymatgen
data_NdTmTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42622430
_cell_length_b 5.42622430
_cell_length_c 5.42622430
_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_NdTmTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67384000
_cell_length_b 7.67384000
_cell_length_c 7.67384000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1328320602882886,
2.215246794148471,
5.4262242999999994
],
[
0,
0,
0
],
[
4.699248090432434,
3.3228701912227074,
8.13933645
],
[
1.5664160301441439,
1.107623397074234,
2.7131121499999997
]
] | [
[
4.699248090432435,
0,
2.71311215
],
[
1.5664160301441434,
4.430493588296944,
2.7131121500000006
],
[
0,
0,
5.4262243
]
] | [
60,
69,
81,
81
] | [
1,
1,
1
] | -0.33669 | 0 | 0.005064 | 225 | 225 | [
"Nd",
"Tm",
"Tl"
] |
mp-1226905 | mp-1226905 | Ce2(TlSn)3 | # generated using pymatgen
data_Ce2(TlSn)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71228200
_cell_length_b 4.83157500
_cell_length_c 9.70231100
_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_Ce2(TlSn)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71228200
_cell_length_b 4.83157500
_cell_length_c 9.70231100
_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,
7.382721295364
],
[
0,
0,
2.319589704636
],
[
2.356141,
0,
4.8511555
],
[
-1.4792432146475933e-16,
2.4157875,
1.4792432146475933e-16
],
[
-1.4792432146475933e-16,
2.4157875,
4.8511555
],
[
2.356141,
2.4157875,
7.3099... | [
[
4.712282,
0,
2.885440533989844e-16
],
[
-2.9584864292951865e-16,
4.831575,
2.9584864292951865e-16
],
[
0,
0,
9.702311
]
] | [
58,
58,
81,
81,
81,
50,
50,
50
] | [
1,
1,
1
] | -0.401744 | 0 | 0.001173 | 47 | 47 | [
"Ce",
"Sn",
"Tl"
] |
mp-1189497 | mp-1189497 | La3Ni | # generated using pymatgen
data_La3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61732600
_cell_length_b 7.16310700
_cell_length_c 10.15562000
_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_La3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61732600
_cell_length_b 7.16310700
_cell_length_c 10.15562000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1718659491339993,
4.8152697448240005,
0.6816147475400004
],
[
1.1367970508660001,
1.233716244824,
4.396195252460001
],
[
4.445460050866,
2.347837255176,
5.759424747540001
],
[
5.480528949134,
5.929390755176,
9.474005252460001
],
[
4.44546005086... | [
[
6.617326,
0,
4.0519435524072794e-16
],
[
-4.38613802975e-16,
7.163107,
4.38613802975e-16
],
[
0,
0,
10.15562
]
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.185088 | 0 | 0.003606 | 62 | 62 | [
"La",
"Ni"
] |
mp-1205672 | mp-1205672 | KTl2CrF6 | # generated using pymatgen
data_KTl2CrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33960120
_cell_length_b 6.33960120
_cell_length_c 6.33960120
_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_KTl2CrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.96555000
_cell_length_b 8.96555000
_cell_length_c 8.96555000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.660170459374874,
2.588131352122654,
6.339601199999999
],
[
5.4902556890623115,
3.8821970281839815,
9.5094018
],
[
1.8300852296874366,
1.294065676061326,
3.1698005999999976
],
[
0,
0,
0
],
[
2.6285038331840935,
4.047128286729349,
4.55270... | [
[
5.490255689062312,
0,
3.1698005999999994
],
[
1.830085229687436,
5.176262704245309,
3.1698006000000003
],
[
0,
0,
6.3396012
]
] | [
19,
81,
81,
24,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.683011 | 3.7949 | 0 | 225 | 225 | [
"Cr",
"F",
"K",
"Tl"
] |
mp-7012 | mp-7012 | KRb2YF6 | # generated using pymatgen
data_KRb2YF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75063200
_cell_length_b 6.58136500
_cell_length_c 11.42318791
_cell_angle_alpha 55.08607246
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KRb2YF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58136500
_cell_length_b 6.75063200
_cell_length_c 11.42318791
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.91392754
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-4.133569935510848e-16,
6.750632,
4.683630173545748
],
[
3.2906472489862653,
3.375316,
0.015231498461147719
],
[
3.3617318108588656,
6.455096081672,
7.058447628375813
],
[
0.07108456187260001,
3.670851918328,
2.359585956368917
],
[
6.510209936099... | [
[
6.5812944979725305,
0,
0.030462996922294865
],
[
-4.133569935510848e-16,
6.750632,
4.133569935510848e-16
],
[
0,
0,
9.367260347091497
]
] | [
19,
19,
37,
37,
37,
37,
39,
39,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.587683 | 6.6263 | 0 | 14 | 14 | [
"F",
"K",
"Rb",
"Y"
] |
mp-567318 | mp-567318 | TlSbSe2 | # generated using pymatgen
data_TlSbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15243100
_cell_length_b 9.25405500
_cell_length_c 13.02525213
_cell_angle_alpha 70.92902025
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TlSbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.25405500
_cell_length_b 4.15243100
_cell_length_c 13.02525213
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.07097975
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.0381077499999996,
5.981127791414581,
-0.26799488149557227
],
[
3.11432325,
2.765014017663871,
10.269584100634821
],
[
1.03810775,
0.4992560128876262,
4.505888461625515
],
[
3.1143232499999995,
8.246885796190826,
5.495700757513734
],
[
1.0381077... | [
[
4.152431,
0,
2.5426306664151216e-16
],
[
-5.355467285688384e-16,
8.746141809078452,
-3.023662910860751
],
[
0,
0,
13.02525213
]
] | [
81,
81,
81,
81,
51,
51,
51,
51,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.566577 | 0.8407 | 0 | 11 | 11 | [
"Sb",
"Se",
"Tl"
] |
mp-1186617 | mp-1186617 | PmNdIr2 | # generated using pymatgen
data_PmNdIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00184568
_cell_length_b 5.00184568
_cell_length_c 5.00184568
_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_PmNdIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07367800
_cell_length_b 7.07367800
_cell_length_c 7.07367800
_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
],
[
2.887816949792967,
2.041994948024058,
5.001845680000001
],
[
4.33172542468945,
3.0629924220360873,
7.50276852
],
[
1.4439084748964832,
1.0209974740120291,
2.50092284
]
] | [
[
4.331725424689449,
0,
2.5009228400000003
],
[
1.4439084748964832,
4.0839898960481165,
2.5009228400000003
],
[
0,
0,
5.001845679999999
]
] | [
61,
60,
77,
77
] | [
1,
1,
1
] | -0.59016 | 0 | 0 | 225 | 225 | [
"Ir",
"Nd",
"Pm"
] |
mp-1218018 | mp-1218018 | Ta2GaNi3 | # generated using pymatgen
data_Ta2GaNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90876012
_cell_length_b 4.90876012
_cell_length_c 7.77330200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000162
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ta2GaNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90876012
_cell_length_b 4.90876012
_cell_length_c 7.77330200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.454379999901335,
1.4170369999006431,
4.351082474594001
],
[
4.844732023037639e-16,
2.8340739998012867,
3.4222195254060006
],
[
4.844732023037639e-16,
2.8340739998012867,
0.46443147459400064
],
[
2.454379999901335,
1.4170369999006431,
7.308870525406001
... | [
[
4.908759999802669,
0,
1.3905385359050256e-15
],
[
-2.4543799999013336,
4.25111099970193,
3.0057486843700887e-16
],
[
0,
0,
7.773302
]
] | [
73,
73,
73,
73,
31,
31,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.310306 | 0 | 0.029816 | 194 | 194 | [
"Ga",
"Ni",
"Ta"
] |
mp-1211694 | mp-1211694 | KAs(HO2)2 | # generated using pymatgen
data_KAs(HO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55622069
_cell_length_b 6.55622069
_cell_length_c 6.55622069
_cell_angle_alpha 108.27210642
_cell_angle_beta 108.27210642
_cell_angle_gamma 111.89702398
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_KAs(HO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68208801
_cell_length_b 7.68208801
_cell_length_c 7.34215001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.4860165126985228,
2.653896255791857,
-2.055573220215111
],
[
3.85583046801788,
1.3269481278959285,
1.222537124479389
],
[
0,
0,
0
],
[
-0.8837974426208351,
3.980844383687786,
1.2225371250903896
],
[
-1.0968751001531467,
4.64431844763575,
... | [
[
6.225644423337237,
0,
-2.055573220826111
],
[
-3.2536113979401917,
5.307792511583714,
-2.0555732196041103
],
[
0,
0,
6.55622069
]
] | [
19,
19,
33,
33,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.712434 | 4.3888 | 0.006971 | 122 | 122 | [
"As",
"H",
"K",
"O"
] |
mp-1205553 | mp-1205553 | Sr2LuTaO6 | # generated using pymatgen
data_Sr2LuTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88124044
_cell_length_b 5.88124044
_cell_length_c 5.88124044
_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_Sr2LuTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31732999
_cell_length_b 8.31732999
_cell_length_c 8.31732999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.093303626804369,
3.6015095331554057,
8.821860659999999
],
[
1.6977678756014583,
1.2005031777184676,
2.9406202200000013
],
[
3.395535751202914,
2.4010063554369365,
5.88124044
],
[
0,
0,
0
],
[
2.512485932673582,
3.6498273850522183,
4.351... | [
[
5.093303626804369,
0,
2.9406202200000005
],
[
1.6977678756014565,
4.802012710873875,
2.94062022
],
[
0,
0,
5.881240439999999
]
] | [
38,
38,
71,
73,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.604395 | 3.4874 | 0 | 225 | 225 | [
"Lu",
"O",
"Sr",
"Ta"
] |
mp-23925 | mp-23925 | TcH4NO4 | # generated using pymatgen
data_TcH4NO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63579515
_cell_length_b 7.63579515
_cell_length_c 7.63579515
_cell_angle_alpha 131.61803707
_cell_angle_beta 131.61803707
_cell_angle_gamma 70.83296894
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_TcH4NO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25798400
_cell_length_b 6.25798400
_cell_length_c 12.44575200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.278218949977869,
2.7954941107410356,
5.071401857387898
],
[
0.5631100217604097,
4.193241166111554,
1.2535042824084326
],
[
-0.6399339422794488,
5.130475294643258,
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],
[
4.942364556074349,
1.806347656572871,
1.3550871246145635
],
... | [
[
5.708436806412787,
0,
-2.5643932926531727
],
[
-1.1519989064570495,
5.590988221482072,
-2.5643932925710318
],
[
0,
0,
7.635795150000001
]
] | [
43,
43,
1,
1,
1,
1,
1,
1,
1,
1,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.30414 | 3.3074 | 0.029849 | 88 | 88 | [
"H",
"N",
"O",
"Tc"
] |
mp-580329 | mp-580329 | Pu3Sn | # generated using pymatgen
data_Pu3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73723600
_cell_length_b 4.73723600
_cell_length_c 4.73723600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_Pu3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73723600
_cell_length_b 4.73723600
_cell_length_c 4.73723600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
2.368618,
0,
2.368618
],
[
-1.4503602260514028e-16,
2.368618,
2.368618
],
[
2.368618,
2.368618,
2.9007204521028056e-16
],
[
0,
0,
0
]
] | [
[
4.737236,
0,
2.9007204521028056e-16
],
[
-2.9007204521028056e-16,
4.737236,
2.9007204521028056e-16
],
[
0,
0,
4.737236
]
] | [
94,
94,
94,
50
] | [
1,
1,
1
] | -0.271662 | 0 | 0 | 221 | 221 | [
"Pu",
"Sn"
] |
mp-1106198 | mp-1106198 | Eu5As4 | # generated using pymatgen
data_Eu5As4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01455700
_cell_length_b 8.05322400
_cell_length_c 8.67334303
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.51768077
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Eu5As4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01455700
_cell_length_b 15.38422599
_cell_length_c 8.05322400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3398593911155727,
1.3295872824,
5.522960390407804
],
[
3.758264935139714,
6.7236367176,
4.263069469614474
],
[
0.20433666010159157,
5.3561992824,
6.114521546349597
],
[
4.893787666153695,
2.6970247175999997,
3.6715083136726805
],
[
5.7679971589... | [
[
7.107856550076246,
0,
-3.7029041534702474
],
[
-4.931177497208322e-16,
8.053224,
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],
[
0,
0,
8.67334303
]
] | [
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
33,
33,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -1.180477 | 0 | 0.031369 | 64 | 64 | [
"As",
"Eu"
] |
mp-1025212 | mp-1025212 | InAsPt5 | # generated using pymatgen
data_InAsPt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06499900
_cell_length_b 4.06499900
_cell_length_c 7.16479600
_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_InAsPt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06499900
_cell_length_b 4.06499900
_cell_length_c 7.16479600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0324995,
2.0324995,
2.489094006943596e-16
],
[
0,
0,
3.582398
],
[
-1.244547003471798e-16,
2.0324995,
2.042518549292
],
[
-1.244547003471798e-16,
2.0324995,
5.122277450708
],
[
2.0324995,
0,
2.042518549292
],
[
2.0324995,
0,... | [
[
4.064999,
0,
2.489094006943596e-16
],
[
-2.489094006943596e-16,
4.064999,
2.489094006943596e-16
],
[
0,
0,
7.164796
]
] | [
49,
33,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.333242 | 0 | 0 | 123 | 123 | [
"In",
"As",
"Pt"
] |
mp-30858 | mp-30858 | ZrPt3 | # generated using pymatgen
data_ZrPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05630100
_cell_length_b 4.05630100
_cell_length_c 4.05630100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | # generated using pymatgen
data_ZrPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05630100
_cell_length_b 4.05630100
_cell_length_c 4.05630100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
0,
0,
0
],
[
2.0281505,
2.0281505,
2.483768018014104e-16
],
[
2.0281505,
0,
2.0281505
],
[
-1.241884009007052e-16,
2.0281505,
2.0281505
]
] | [
[
4.056301,
0,
2.483768018014104e-16
],
[
-2.483768018014104e-16,
4.056301,
2.483768018014104e-16
],
[
0,
0,
4.056301
]
] | [
40,
78,
78,
78
] | [
1,
1,
1
] | -1.006948 | 0 | 0.014979 | 221 | 221 | [
"Zr",
"Pt"
] |
mp-973938 | mp-973938 | LuCoGe2 | # generated using pymatgen
data_LuCoGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.59039512
_cell_length_b 8.59039512
_cell_length_c 4.11945600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 152.62412673
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LuCoGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06555200
_cell_length_b 16.69283799
_cell_length_c 4.11945600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.43372735478487706,
1.0298639999999997,
1.7808505389465534
],
[
3.5163587527985642,
3.0895919999999997,
5.84749843448119
],
[
1.2705096457292457,
1.0298639999999997,
5.216613068954192
],
[
2.679576461854196,
3.0895919999999997,
2.411735904473551
],
... | [
[
3.950086107583441,
0,
-0.9620461465722566
],
[
6.624590497946317e-16,
4.119456,
2.5224393023141793e-16
],
[
0,
0,
8.59039512
]
] | [
71,
71,
27,
27,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.557872 | 0 | 0.060795 | 63 | 63 | [
"Co",
"Ge",
"Lu"
] |
mp-1210750 | mp-1210750 | Li2ZnPb | # generated using pymatgen
data_Li2ZnPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73395545
_cell_length_b 4.73395545
_cell_length_c 4.73395545
_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_Li2ZnPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69482400
_cell_length_b 6.69482400
_cell_length_c 6.69482400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3665752266945979,
0.9663146097972932,
2.366977725
],
[
2.733150453389196,
1.9326292195945873,
4.73395545
],
[
4.099725680083794,
2.898943829391881,
7.100933175000001
],
[
0,
0,
0
]
] | [
[
4.099725680083794,
0,
2.3669777250000004
],
[
1.366575226694598,
3.8652584391891747,
2.3669777250000004
],
[
0,
0,
4.73395545
]
] | [
3,
3,
30,
82
] | [
1,
1,
1
] | -0.219704 | 0 | 0.039099 | 216 | 216 | [
"Li",
"Pb",
"Zn"
] |
mp-567271 | mp-567271 | Np(CuSi)2 | # generated using pymatgen
data_Np(CuSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74127835
_cell_length_b 5.74127835
_cell_length_c 5.74127835
_cell_angle_alpha 139.75415165
_cell_angle_beta 139.75415165
_cell_angle_gamma 58.22677509
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Np(CuSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95040600
_cell_length_b 3.95040600
_cell_length_c 10.03183399
_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
],
[
2.6574527796633776,
0.9189204653809374,
1.5115596635534363
],
[
0.5538381565178215,
2.7567613961428123,
1.5115596639367122
],
[
1.229934062430208,
1.4077971800091804,
3.3567906036717594
],
[
1.9813568737509912,
2.2678846815145692... | [
[
3.709260091236155,
0,
-1.3590795116382015
],
[
-0.4979691550549564,
3.6756818615237505,
-1.3590795108716498
],
[
0,
0,
5.74127835
]
] | [
93,
29,
29,
14,
14
] | [
1,
1,
1
] | -0.083264 | 0 | 0.050835 | 139 | 139 | [
"Cu",
"Np",
"Si"
] |
mp-777571 | mp-777571 | Mn6O7F5 | # generated using pymatgen
data_Mn6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58187935
_cell_length_b 5.58187935
_cell_length_c 7.32999819
_cell_angle_alpha 72.55314175
_cell_angle_beta 72.55314175
_cell_angle_gamma 71.35577586
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.06841800
_cell_length_b 6.51101400
_cell_length_c 7.32999819
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.65996849
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.657809037799538,
3.5983256539086628,
8.400096165530604
],
[
2.2521135212084604,
1.7398390086656335,
6.064481046944917
],
[
4.323092729193264,
3.339745220433321,
4.495888408740563
],
[
2.0976578018759073,
1.62051638879073,
2.3757859527347396
],
[
... | [
[
5.325087472594318,
0,
1.6735652025467878
],
[
1.3445610001819168,
5.152544255760523,
1.6735652025467869
],
[
0,
0,
7.32999819
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.213458 | 0 | 0.076745 | 8 | 8 | [
"F",
"Mn",
"O"
] |
mp-1220803 | mp-1220803 | NaLaScSbO6 | # generated using pymatgen
data_NaLaScSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70402700
_cell_length_b 5.68707600
_cell_length_c 9.80458884
_cell_angle_alpha 54.72140937
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_NaLaScSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68707600
_cell_length_b 5.70402700
_cell_length_c 9.80458884
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.27859063
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.03583978628304337,
1.401331129198,
2.0031301228399254
],
[
2.879364562786102,
4.302695870802,
6.013825692191235
],
[
5.603461298676032,
1.4849464609910001,
6.0189718293951415
],
[
2.7599365221729735,
4.219080539009,
2.0082762600438313
],
[
2.83... | [
[
5.6870495530061165,
0,
0.01734391619373198
],
[
-3.49270920390004e-16,
5.704027,
3.49270920390004e-16
],
[
0,
0,
8.004047222508888
]
] | [
11,
11,
57,
57,
21,
21,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.994044 | 3.3391 | 0.016869 | 7 | 7 | [
"La",
"Na",
"O",
"Sb",
"Sc"
] |
mp-1363 | mp-1363 | Na2Au | # generated using pymatgen
data_Na2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96228146
_cell_length_b 5.96228146
_cell_length_c 5.96228146
_cell_angle_alpha 102.79886270
_cell_angle_beta 102.79886270
_cell_angle_gamma 123.84455987
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43958400
_cell_length_b 7.43958400
_cell_length_c 5.61252000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
1.2379930924847735,
0.8389626058405112,
3.641548955094322
],
[
2.870862203522309,
2.6302901469156543,
6.542880133376929
],
[
6.189980318387055,
4.421617687990798,
6.283189780394892
],
[
4.55711120734952,
2.6302901469156543,
3.381858602112285
],
[
... | [
[
4.951982273661494,
0,
2.6416381835244813
],
[
2.4759911372103347,
5.260580293831309,
1.3208190919647325
],
[
0,
0,
5.962281460000001
]
] | [
11,
11,
11,
11,
79,
79
] | [
1,
1,
1
] | -0.283101 | 0 | 0 | 140 | 140 | [
"Au",
"Na"
] |
mp-16318 | mp-16318 | RbTiS2 | # generated using pymatgen
data_RbTiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.93654361
_cell_length_b 7.93654361
_cell_length_c 7.93654342
_cell_angle_alpha 26.84818743
_cell_angle_beta 26.84818743
_cell_angle_gamma 26.84819107
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbTiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68504773
_cell_length_b 3.68504773
_cell_length_c 22.93817305
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.314628880164058,
2.585691627874297,
5.732435389042192
],
[
5.205098902989131,
3.119336802660286,
2.001593043977508
],
[
3.131389812358317,
1.8765944062187556,
2.753361962809427
],
[
2.001311953127353,
1.1993558903192132,
7.488100047605305
]
] | [
[
3.5843658887510954,
0,
0.8555091982927352
],
[
1.69008679254439,
3.1608994697885358,
0.8555091982927352
],
[
0,
0,
7.93654342
]
] | [
37,
22,
16,
16
] | [
1,
1,
1
] | -1.52055 | 0 | 0 | 160 | 160 | [
"Rb",
"Ti",
"S"
] |
mp-551101 | mp-551101 | HoBi2IO4 | # generated using pymatgen
data_HoBi2IO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93736900
_cell_length_b 3.93736900
_cell_length_c 9.68703700
_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_HoBi2IO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93736900
_cell_length_b 3.93736900
_cell_length_c 9.68703700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.9686844999999997,
1.9686845,
2.4843568830940006
],
[
1.9686844999999997,
1.9686845,
7.202680116906
],
[
0,
0,
4.8435185
],
[
-1.2054715857280037e-16,
1.9686845,
1.3709482243880002
],
[
1.9686845,
0,
8.316088... | [
[
3.937369,
0,
2.4109431714560074e-16
],
[
-2.4109431714560074e-16,
3.937369,
2.4109431714560074e-16
],
[
0,
0,
9.687037
]
] | [
67,
83,
83,
53,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.329559 | 1.4168 | 0 | 123 | 123 | [
"Ho",
"Bi",
"I",
"O"
] |
mp-12607 | mp-12607 | PrPt | # generated using pymatgen
data_PrPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84172840
_cell_length_b 5.84172840
_cell_length_c 4.59203800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 140.37598003
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_PrPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95993400
_cell_length_b 10.99191000
_cell_length_c 4.59203800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
3.2143439061353662,
1.1480095,
3.0805867016373076
],
[
0.5112005877250593,
3.4440285,
1.4189809357732965
],
[
2.189562107753673,
1.1480095,
0.23601674192281027
],
[
1.5359823861067516,
3.4440285,
4.263550895487794
]
] | [
[
3.7255444938604247,
0,
-1.3421607625893976
],
[
7.384560315975801e-16,
4.592038,
2.8118123191315064e-16
],
[
0,
0,
5.841728400000001
]
] | [
59,
59,
78,
78
] | [
1,
1,
1
] | -1.106572 | 0 | 0.004796 | 63 | 63 | [
"Pr",
"Pt"
] |
mp-1113427 | mp-1113427 | CsRb2AsF6 | # generated using pymatgen
data_CsRb2AsF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89093943
_cell_length_b 6.89093943
_cell_length_c 6.89093943
_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_CsRb2AsF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.74526000
_cell_length_b 9.74526000
_cell_length_c 9.74526000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.9784857348799054,
2.8132142419875277,
6.8909394299999995
],
[
1.9892428674399514,
1.4066071209937656,
3.4454697149999984
],
[
5.967728602319859,
4.21982136298129,
10.336409145
],
[
0,
0,
0
],
[
2.8353315147339226,
4.429878444002014,
4.9... | [
[
5.96772860231986,
0,
3.4454697149999993
],
[
1.9892428674399532,
5.626428483975053,
3.4454697150000007
],
[
0,
0,
6.89093943
]
] | [
55,
37,
37,
33,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.715837 | 3.8713 | 0.068545 | 225 | 225 | [
"As",
"Cs",
"F",
"Rb"
] |
mp-632 | mp-632 | TmCo2 | # generated using pymatgen
data_TmCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02398237
_cell_length_b 5.02398237
_cell_length_c 5.02398237
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TmCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10498400
_cell_length_b 7.10498400
_cell_length_c 7.10498400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
1.450298786861717,
1.0255161069365437,
2.511991185
],
[
2.9005975737234335,
2.0510322138730865,
5.023982369999998
],
[
5.076045754016009,
3.5893063742779017,
8.791969147499998
],
[
4.350896360585151,
1.538274160404815,
7.535973554999998
],
[
5.07... | [
[
4.350896360585151,
0,
2.5119911849999994
],
[
1.4502987868617168,
4.102064427746173,
2.511991185
],
[
0,
0,
5.023982369999999
]
] | [
69,
69,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.263912 | 0 | 0 | 227 | 227 | [
"Tm",
"Co"
] |
mp-1221842 | mp-1221842 | Mn3B4Mo3 | # generated using pymatgen
data_Mn3B4Mo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70171739
_cell_length_b 5.70171739
_cell_length_c 3.09196000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.04621753
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn3B4Mo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98949199
_cell_length_b 8.13672799
_cell_length_c 3.09196000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-3.48006627406729e-16,
5.683379528677572,
2.748112401102522
],
[
-1.7459952747497867e-16,
2.851426674148688,
5.6322544827127725
],
[
1.5459799999999997,
3.839392375375367,
3.7699176702938955
],
[
3.09196,
0.6466265842608352,
0.6349257246332835
],
[
... | [
[
3.09196,
0,
1.893279458545825e-16
],
[
-3.4907129485604e-16,
5.700766867623825,
-0.10410723524735217
],
[
0,
0,
5.70171739
]
] | [
25,
25,
25,
5,
5,
5,
5,
42,
42,
42
] | [
1,
1,
1
] | -0.424415 | 0 | 0.03167 | 38 | 38 | [
"B",
"Mn",
"Mo"
] |
mp-862717 | mp-862717 | LiAlAu2 | # generated using pymatgen
data_LiAlAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46168681
_cell_length_b 4.46168681
_cell_length_c 4.46168681
_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_LiAlAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30977800
_cell_length_b 6.30977800
_cell_length_c 6.30977800
_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
],
[
2.575956080793302,
1.8214760127676661,
4.461686809999999
],
[
3.863934121189953,
2.7322140191515,
6.692530214999999
],
[
1.2879780403966508,
0.9107380063838325,
2.230843404999999
]
] | [
[
3.863934121189954,
0,
2.2308434049999994
],
[
1.2879780403966505,
3.642952025535333,
2.2308434049999994
],
[
0,
0,
4.46168681
]
] | [
3,
13,
79,
79
] | [
1,
1,
1
] | -0.551761 | 0 | 0 | 225 | 225 | [
"Li",
"Al",
"Au"
] |
mp-1187326 | mp-1187326 | TbCdPt2 | # generated using pymatgen
data_TbCdPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82205247
_cell_length_b 4.82205247
_cell_length_c 4.82205247
_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_TbCdPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81941200
_cell_length_b 6.81941200
_cell_length_c 6.81941200
_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
],
[
2.784013291601001,
1.968594677404547,
4.822052470000001
],
[
1.3920066458005014,
0.9842973387022735,
2.4110262350000013
],
[
4.1760199374015,
2.9528920161068215,
7.233078705
]
] | [
[
4.1760199374015,
0,
2.4110262349999996
],
[
1.392006645800499,
3.937189354809096,
2.411026235
],
[
0,
0,
4.82205247
]
] | [
65,
48,
78,
78
] | [
1,
1,
1
] | -0.812292 | 0 | 0.014284 | 225 | 225 | [
"Cd",
"Pt",
"Tb"
] |
mp-1214760 | mp-1214760 | AuI2 | # generated using pymatgen
data_AuI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18808400
_cell_length_b 4.18808400
_cell_length_c 15.64139000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | # generated using pymatgen
data_AuI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18808400
_cell_length_b 4.18808400
_cell_length_c 15.64139000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
0,
0,
11.7310425
],
[
0,
0,
3.9103475
],
[
-1.2822309162900608e-16,
2.094042,
13.49340483547
],
[
2.094042,
0,
5.67270983547
],
[
2.094042,
0,
9.96868016453
],
[
-1.2822309162900608e-16,
2.094042,
2.14798516453
]
] | [
[
4.188084,
0,
2.5644618325801216e-16
],
[
-2.5644618325801216e-16,
4.188084,
2.5644618325801216e-16
],
[
0,
0,
15.64139
]
] | [
79,
79,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.205588 | 0 | 0 | 131 | 131 | [
"Au",
"I"
] |
mp-1077935 | mp-1077935 | V2CoS4 | # generated using pymatgen
data_V2CoS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18154323
_cell_length_b 6.18154323
_cell_length_c 5.77488490
_cell_angle_alpha 64.96418630
_cell_angle_beta 64.96418630
_cell_angle_gamma 30.20823944
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V2CoS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.93599001
_cell_length_b 3.22149800
_cell_length_c 5.77488490
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.99719713
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.849023616385267,
3.5744763903161294,
0.6692843654258462
],
[
0.601596266788228,
1.6160796110141977,
2.2289776449016503
],
[
0,
0,
0
],
[
1.3308548065101602,
5.073098909576222,
-1.2505857489003138
],
[
1.1197650766633356,
0.11745709175410389... | [
[
3.1102078010952763,
0,
-0.8394383884263231
],
[
-0.659587917921781,
5.190556001330327,
-2.4438428312461795
],
[
0,
0,
6.18154323
]
] | [
23,
23,
27,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.098217 | 0 | 0.016458 | 12 | 12 | [
"Co",
"S",
"V"
] |
mp-195 | mp-195 | HoPt3 | # generated using pymatgen
data_HoPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11223700
_cell_length_b 4.11223700
_cell_length_c 4.11223700
_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_HoPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11223700
_cell_length_b 4.11223700
_cell_length_c 4.11223700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
0,
0,
0
],
[
-1.2590094698463287e-16,
2.0561185,
2.0561185
],
[
2.0561185,
2.0561185,
2.5180189396926574e-16
],
[
2.0561185,
0,
2.0561185
]
] | [
[
4.112237,
0,
2.5180189396926574e-16
],
[
-2.5180189396926574e-16,
4.112237,
2.5180189396926574e-16
],
[
0,
0,
4.112237
]
] | [
67,
78,
78,
78
] | [
1,
1,
1
] | -1.024977 | 0 | 0 | 221 | 221 | [
"Ho",
"Pt"
] |
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