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-1519309 | mp-1519309 | BaSrPrNbO6 | # generated using pymatgen
data_BaSrPrNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07522855
_cell_length_b 6.13553904
_cell_length_c 8.61688589
_cell_angle_alpha 90.44648730
_cell_angle_beta 89.55683830
_cell_angle_gamma 89.76438090
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_BaSrPrNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07522855
_cell_length_b 6.13553904
_cell_length_c 8.61688589
_cell_angle_alpha 90.44648730
_cell_angle_beta 90.44316170
_cell_angle_gamma 90.23561910
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
6.036644837964383,
0.18776513022264696,
2.2028689364994536
],
[
0.06400384211182718,
5.9475342016193915,
6.413194366446332
],
[
3.1080518902772942,
3.3039532965126344,
2.169870208087136
],
[
2.9925967897989167,
2.8313460353294033,
6.44619309485865
],
... | [
[
6.075046827110181,
0,
0.04698918124030351
],
[
0.02560185296603009,
6.135299331842038,
-0.04781176829451832
],
[
0,
0,
8.61688589
]
] | [
56,
56,
38,
38,
59,
59,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.353557 | 3.0167 | 0.033964 | 2 | 2 | [
"Ba",
"Nb",
"O",
"Pr",
"Sr"
] |
mp-1078766 | mp-1078766 | GaFe3 | # generated using pymatgen
data_GaFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16428611
_cell_length_b 5.16428611
_cell_length_c 4.18263400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000146
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GaFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16428611
_cell_length_b 5.16428611
_cell_length_c 4.18263400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1369755000000015,
2.9816019319156313,
7.597660602201969e-8
],
[
1.0456585000000007,
1.490800965957816,
2.5821430929883027
],
[
3.1369755000000006,
0.7131648936920034,
1.235237866394465
],
[
3.1369755000000006,
0.7131648936920024,
3.9290431156648857
]... | [
[
4.182634,
0,
2.561124670052445e-16
],
[
1.712290174378846e-15,
4.4724028978734465,
-2.582142941035091
],
[
0,
0,
5.16428611
]
] | [
31,
31,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.120173 | 0 | 0.015154 | 194 | 194 | [
"Fe",
"Ga"
] |
mp-864944 | mp-864944 | MnBe2Pt | # generated using pymatgen
data_MnBe2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94986171
_cell_length_b 3.94986171
_cell_length_c 3.94986171
_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_MnBe2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58594800
_cell_length_b 5.58594800
_cell_length_c 5.58594800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.280453721530295,
1.6125242906761712,
3.94986171
],
[
1.1402268607651465,
0.8062621453380859,
1.9749308549999995
],
[
3.420680582295443,
2.418786436014256,
5.924792565
],
[
0,
0,
0
]
] | [
[
3.420680582295443,
0,
1.9749308550000004
],
[
1.1402268607651478,
3.225048581352341,
1.9749308550000002
],
[
0,
0,
3.9498617099999995
]
] | [
25,
4,
4,
78
] | [
1,
1,
1
] | -0.47649 | 0 | 0 | 225 | 225 | [
"Mn",
"Be",
"Pt"
] |
mp-1026023 | mp-1026023 | Mo2W(SeS2)2 | # generated using pymatgen
data_Mo2W(SeS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23291207
_cell_length_b 3.23291207
_cell_length_c 30.20289100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000141
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Mo2W(SeS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23291207
_cell_length_b 3.23291207
_cell_length_c 30.20289100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0,
0,
26.794132315958
],
[
1.6164560005498585,
0.9332613335703779,
19.684915426596003
],
[
0,
0,
12.688898972702
],
[
1.6164560005498585,
0.9332613335703779,
28.503253511866003
],
[
1.6164560005498585,
0.9332613335703779,
25.0876991773490... | [
[
3.232912001099717,
0,
9.158094347451708e-16
],
[
-1.6164560005498583,
2.799784000711133,
1.9795877092251718e-16
],
[
0,
0,
30.202891
]
] | [
42,
42,
74,
34,
34,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.102544 | 0.7707 | 0.04196 | 156 | 156 | [
"Mo",
"S",
"Se",
"W"
] |
mp-1217293 | mp-1217293 | TeMoSe | # generated using pymatgen
data_TeMoSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43926041
_cell_length_b 3.43926041
_cell_length_c 14.24481100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000783
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TeMoSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43926041
_cell_length_b 3.43926041
_cell_length_c 14.24481100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.719630001481059,
0.9928290009305967,
1.7841055985059988
],
[
4.337134355910676e-16,
1.9856580018611933,
12.460705401494002
],
[
1.719630001481059,
0.9928290009305967,
10.594521202006002
],
[
4.337134355910676e-16,
1.9856580018611933,
3.6502897979939988... | [
[
3.4392600029621176,
0,
9.742630662953392e-16
],
[
-1.7196300014810584,
2.9784870027917902,
2.1059396262703566e-16
],
[
0,
0,
14.244811
]
] | [
52,
52,
42,
42,
34,
34
] | [
1,
1,
1
] | -0.744306 | 0.8689 | 0.027911 | 164 | 164 | [
"Mo",
"Se",
"Te"
] |
mp-1218366 | mp-1218366 | SrCaMn2O6 | # generated using pymatgen
data_SrCaMn2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38068607
_cell_length_b 5.38151907
_cell_length_c 7.76148600
_cell_angle_alpha 90.00022049
_cell_angle_beta 90.00029674
_cell_angle_gamma 89.98144125
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SrCaMn2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38110257
_cell_length_b 5.38110257
_cell_length_c 7.76148600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.690343034963919,
0,
1.94076116374323
],
[
0.0008715673300773983,
2.6907593938248335,
5.821562072887401
],
[
0.0008715673300773983,
2.6907593938248335,
1.9398954560534007
],
[
2.690343034963919,
0,
5.820696969199229
],
[
0.000010764858409175985,... | [
[
5.380686069927838,
0,
-0.00002786705753954569
],
[
0.0017431346601547966,
5.381518787649667,
-0.000020709573198431005
],
[
0,
0,
7.761486
]
] | [
38,
38,
20,
20,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.459721 | 0 | 0.061175 | 121 | 121 | [
"Ca",
"Mn",
"O",
"Sr"
] |
mp-1104272 | mp-1104272 | Lu(Ni2P)2 | # generated using pymatgen
data_Lu(Ni2P)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01121500
_cell_length_b 7.01121500
_cell_length_c 3.57954200
_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_Lu(Ni2P)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01121500
_cell_length_b 7.01121500
_cell_length_c 3.57954200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-2.1465655019709774e-16,
3.5056075,
3.5056075
],
[
1.789771,
0,
1.0959186631783788e-16
],
[
1.7897709999999998,
1.1522861740349999,
4.1009998778000005
],
[
1.7897709999999993,
5.858928825965,
2.9102151222000003
],
[
3.579542,
2.35332132596499... | [
[
3.579542,
0,
2.1918373263567576e-16
],
[
-4.293131003941955e-16,
7.011215,
4.293131003941955e-16
],
[
0,
0,
7.011215
]
] | [
71,
71,
28,
28,
28,
28,
28,
28,
28,
28,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.834696 | 0 | 0 | 136 | 136 | [
"Lu",
"Ni",
"P"
] |
mp-8982 | mp-8982 | CaSiPt | # generated using pymatgen
data_CaSiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88222300
_cell_length_b 5.94328500
_cell_length_c 7.73935006
_cell_angle_alpha 62.75076206
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaSiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94328500
_cell_length_b 5.88222300
_cell_length_c 7.73935006
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.24923794
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.124422093133,
3.827826478904644,
5.119385799588711
],
[
3.698912406866999,
1.021946413794249,
2.454536479641789
],
[
0.7578009068669999,
1.7839336513161483,
0.21031284030513253
],
[
2.1833105931329992,
4.589813716426544,
2.8751621602520543
],
[
... | [
[
5.882223,
0,
3.6018227844104707e-16
],
[
-3.436212040528814e-16,
5.611760130220793,
-1.9572390840388694
],
[
0,
0,
7.286937723932713
]
] | [
20,
20,
20,
20,
14,
14,
14,
14,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.935552 | 0 | 0.016754 | 14 | 14 | [
"Ca",
"Si",
"Pt"
] |
mp-1105814 | mp-1105814 | Tl4SnSe3 | # generated using pymatgen
data_Tl4SnSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.51384500
_cell_length_b 8.51384500
_cell_length_c 8.82397214
_cell_angle_alpha 118.84403793
_cell_angle_beta 118.84403793
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Tl4SnSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.51384500
_cell_length_b 8.51384500
_cell_length_c 12.90266600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.7598382834527517,
0.04247387458214125,
0.6416121419722172
],
[
5.3135874213967424,
2.1676528035867686,
-1.8150433116346545
],
[
-1.776525316932933,
5.720762606342458,
-0.5867162108350791
],
[
1.130241340609084,
3.5955836773378307,
-0.5867159226078486
... | [
[
7.4575849506050815,
0,
-4.107308533399165
],
[
-2.26212473056826,
7.106219605511378,
-4.1073094971796555
],
[
0,
0,
8.82397165810977
]
] | [
81,
81,
81,
81,
81,
81,
81,
81,
50,
50,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.52399 | 0.2748 | 0.037064 | 140 | 140 | [
"Se",
"Sn",
"Tl"
] |
mp-759163 | mp-759163 | VOF2 | # generated using pymatgen
data_VOF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19990336
_cell_length_b 5.32783274
_cell_length_c 5.20093041
_cell_angle_alpha 86.27325391
_cell_angle_beta 117.07580583
_cell_angle_gamma 62.17782869
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_VOF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.87176173
_cell_length_b 5.42855303
_cell_length_c 5.43728613
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.80305929
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
3.171230700011492,
2.167003634017616,
0.06794577907819166
],
[
0,
0,
0
],
[
-2.056681670491454,
3.4607698136351535,
3.607978040625132
],
[
3.800346277406527,
0.8732374544000786,
-1.0451412813898924
],
[
0.40159753168909956,
2.889881374267749,... | [
[
4.598796793107911,
0,
-2.4269452010788557
],
[
-2.8551321861928387,
4.334007268035233,
-0.33805077968590436
],
[
0,
0,
5.327832739999999
]
] | [
23,
23,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.830687 | 1.1986 | 0.029656 | 15 | 15 | [
"F",
"O",
"V"
] |
mp-669 | mp-669 | ThAl2 | # generated using pymatgen
data_ThAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41422972
_cell_length_b 4.41422972
_cell_length_c 4.17017700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999587
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ThAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41422972
_cell_length_b 4.41422972
_cell_length_c 4.17017700
_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
],
[
2.085088500000001,
2.5485568231691533,
-1.837053179512904e-7
],
[
2.0850885000000003,
1.2742784115845762,
2.2071147681473406
]
] | [
[
4.170177,
0,
2.553496957463956e-16
],
[
1.4635987320933185e-15,
3.8228352347537293,
-2.2071151355579763
],
[
0,
0,
4.41422972
]
] | [
90,
13,
13
] | [
1,
1,
1
] | -0.448343 | 0 | 0 | 191 | 191 | [
"Th",
"Al"
] |
mp-866180 | mp-866180 | Li2YbPb | # generated using pymatgen
data_Li2YbPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95056064
_cell_length_b 4.95056064
_cell_length_c 4.95056064
_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_Li2YbPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00115000
_cell_length_b 7.00115000
_cell_length_c 7.00115000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.287311277215348,
3.0315868771765313,
7.425840959999999
],
[
1.4291037590717823,
1.0105289590588433,
2.4752803199999995
],
[
0,
0,
0
],
[
2.858207518143566,
2.021057918117687,
4.950560639999999
]
] | [
[
4.287311277215348,
0,
2.475280319999999
],
[
1.4291037590717819,
4.042115836235375,
2.475280319999999
],
[
0,
0,
4.950560639999999
]
] | [
3,
3,
70,
82
] | [
1,
1,
1
] | -0.414192 | 0 | 0 | 225 | 225 | [
"Yb",
"Li",
"Pb"
] |
mp-554899 | mp-554899 | CsAlF4 | # generated using pymatgen
data_CsAlF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.63109531
_cell_length_b 9.63109531
_cell_length_c 3.77101800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999523
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsAlF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.63109531
_cell_length_b 9.63109531
_cell_length_c 3.77101800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.885509,
1.0491875662932791e-15,
5.477049805272038
],
[
1.8855090000000019,
4.743264497146421,
-2.738525297523239
],
[
1.8855090000000014,
3.597509108487676,
2.077022452863423
],
[
2.5021310187158194e-15,
6.535421499468203,
3.7732266365346687
],
[
... | [
[
3.771018,
0,
2.309082561613527e-16
],
[
3.193322475136678e-15,
8.340773605634098,
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],
[
0,
0,
9.631095310000001
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] | [
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55,
55,
13,
13,
13,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.636753 | 6.984 | 0.006129 | 189 | 189 | [
"Al",
"Cs",
"F"
] |
mp-1209961 | mp-1209961 | NaTbCl4 | # generated using pymatgen
data_NaTbCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71590500
_cell_length_b 6.80510388
_cell_length_c 7.09759271
_cell_angle_alpha 89.60405263
_cell_angle_beta 92.02868814
_cell_angle_gamma 101.57398268
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaTbCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71590500
_cell_length_b 6.80510388
_cell_length_c 7.09759271
_cell_angle_alpha 89.60405263
_cell_angle_beta 92.02868814
_cell_angle_gamma 101.57398268
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8232793303914834,
1.3185928964649585,
3.864497604436954
],
[
6.252935821918282,
5.348138974006598,
3.5178642787501238
],
[
5.705940566871459,
1.9969195308216972,
0.5912477641954313
],
[
2.3702745854383074,
4.669812339649858,
6.791114118991647
],
[
... | [
[
6.711695655295514,
0,
0.23774229685171253
],
[
1.3645194970142525,
6.666731870471555,
0.04702687633536593
],
[
0,
0,
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]
] | [
11,
11,
65,
65,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.52914 | 4.746 | 0 | 2 | 2 | [
"Cl",
"Na",
"Tb"
] |
mp-1221888 | mp-1221888 | Mn3Fe9C4 | # generated using pymatgen
data_Mn3Fe9C4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45722349
_cell_length_b 5.01680241
_cell_length_c 6.74363061
_cell_angle_alpha 90.00762533
_cell_angle_beta 88.99906910
_cell_angle_gamma 90.04569534
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn3Fe9C4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45722349
_cell_length_b 5.01680241
_cell_length_c 6.74363061
_cell_angle_alpha 89.99237467
_cell_angle_beta 88.99906910
_cell_angle_gamma 89.95430466
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.988049555612664,
3.4007738615845367,
6.357824202191072
],
[
3.729229448260741,
0.9113570462920391,
3.861987902710858
],
[
1.5039099807865668,
1.6142760538231904,
2.930706629545447
],
[
0.7545736021381514,
4.136041200537904,
0.5000067851230351
],
[
... | [
[
4.456543368821851,
0,
0.07786168260297006
],
[
0.003990016256121121,
5.016800778879556,
0.0006676717575565697
],
[
0,
0,
6.74363061
]
] | [
25,
25,
25,
26,
26,
26,
26,
26,
26,
26,
26,
26,
6,
6,
6,
6
] | [
1,
1,
1
] | 0.048137 | 0 | 0.07047 | 1 | 1 | [
"C",
"Fe",
"Mn"
] |
mp-1222424 | mp-1222424 | Li3Tl2Cd | # generated using pymatgen
data_Li3Tl2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46018200
_cell_length_b 3.46018200
_cell_length_c 10.13744500
_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_Li3Tl2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46018200
_cell_length_b 3.46018200
_cell_length_c 10.13744500
_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,
8.463904892175
],
[
0,
0,
1.673540107825
],
[
0,
0,
5.0687225
],
[
1.730091,
1.730091,
3.38162862821
],
[
1.730091,
1.730091,
6.75581637179
],
[
1.730091,
1.730091,
2.1187504053836435e-16
]
] | [
[
3.460182,
0,
2.1187504053836435e-16
],
[
-2.1187504053836435e-16,
3.460182,
2.1187504053836435e-16
],
[
0,
0,
10.137445
]
] | [
3,
3,
3,
81,
81,
48
] | [
1,
1,
1
] | -0.238529 | 0 | 0.004382 | 123 | 123 | [
"Cd",
"Li",
"Tl"
] |
mp-865143 | mp-865143 | BaYbCdSb2 | # generated using pymatgen
data_BaYbCdSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.73928140
_cell_length_b 9.73928140
_cell_length_c 7.46459800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.60512968
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_BaYbCdSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77739000
_cell_length_b 18.88361601
_cell_length_c 7.46459800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.230728896389605,
3.9164879556500005,
3.0308386590835728
],
[
1.4007420830094495,
0.18418895564999999,
5.536721014205568
],
[
2.4072857765493088,
1.6683451175980002,
-0.2239895358597237
],
[
2.224185202849747,
5.400644117598,
8.791549209148863
],
[
... | [
[
4.631470979399054,
0,
-1.1717217267108597
],
[
1.200398911453092e-15,
7.464598,
4.570748023810867e-16
],
[
0,
0,
9.7392814
]
] | [
56,
56,
70,
70,
48,
48,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.938387 | 0.291 | 0 | 36 | 36 | [
"Ba",
"Cd",
"Sb",
"Yb"
] |
mp-1102554 | mp-1102554 | CuClO | # generated using pymatgen
data_CuClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24636900
_cell_length_b 6.26722900
_cell_length_c 5.38969627
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.13304132
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CuClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38969627
_cell_length_b 6.26722900
_cell_length_c 6.24636900
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.13304132
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.3013468796436563,
5.523736844926836,
2.4004865860380002
],
[
1.4423245392854471,
0.17669044425549552,
5.534101086038
],
[
4.137172674285447,
0.17669044425549552,
3.8667424139620006
],
[
1.3935012553563437,
5.523736844926836,
0.7331279139620006
],
... | [
[
5.38969627,
0,
3.300237142715964e-16
],
[
-2.5538704753582095,
5.700427289182331,
3.824797901071626e-16
],
[
0,
0,
6.267229
]
] | [
29,
29,
29,
29,
17,
17,
17,
17,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.757353 | 0.2174 | 0.070888 | 14 | 14 | [
"Cl",
"Cu",
"O"
] |
mp-1223663 | mp-1223663 | K2CaPrO4 | # generated using pymatgen
data_K2CaPrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65090400
_cell_length_b 6.17701600
_cell_length_c 6.62103036
_cell_angle_alpha 72.42192547
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2CaPrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17701600
_cell_length_b 3.65090400
_cell_length_c 6.62103036
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.57807453
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
1.8254519999999999,
2.944294153708485,
5.688285163013149
],
[
-1.8028602055436805e-16,
2.944294153708485,
2.3777699830131493
],
[
1.825452,
0,
3.3105151799999994
],
[
1.8254519999999996,
1.5461901862317031,
1.5238445517706294... | [
[
3.650904,
0,
2.2355339487971344e-16
],
[
-3.605720411087361e-16,
5.88858830741697,
-1.865490393973701
],
[
0,
0,
6.62103036
]
] | [
19,
19,
20,
59,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.547716 | 0 | 0.063931 | 10 | 10 | [
"Ca",
"K",
"O",
"Pr"
] |
mp-1215183 | mp-1215183 | ZrUAl6 | # generated using pymatgen
data_ZrUAl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17462900
_cell_length_b 4.17462900
_cell_length_c 8.33686200
_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_ZrUAl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17462900
_cell_length_b 4.17462900
_cell_length_c 8.33686200
_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,
4.168431
],
[
0,
0,
0
],
[
2.0873145,
2.0873145,
2.5562230212388584e-16
],
[
2.0873145,
2.0873145,
4.168431
],
[
2.0873145,
0,
2.09622058128
],
[
2.0873145,
0,
6.24064141872
],
[
-1.2781115106194292e-16,
... | [
[
4.174629,
0,
2.5562230212388584e-16
],
[
-2.5562230212388584e-16,
4.174629,
2.5562230212388584e-16
],
[
0,
0,
8.336862
]
] | [
40,
92,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.309207 | 0 | 0.008907 | 123 | 123 | [
"Al",
"U",
"Zr"
] |
mp-19913 | mp-19913 | Ba3(InP2)2 | # generated using pymatgen
data_Ba3(InP2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.95361685
_cell_length_b 8.95361685
_cell_length_c 7.17690925
_cell_angle_alpha 89.88478717
_cell_angle_beta 89.88478717
_cell_angle_gamma 75.64605727
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ba3(InP2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.14507800
_cell_length_b 10.98115600
_cell_length_c 7.17690925
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.14585596
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.7996629829244823,
3.484342219894653,
6.252244827837919
],
[
5.390772622515992,
5.1897568350964525,
4.935505642078284
],
[
6.85772421145854,
2.1931852273611163,
9.477430167859954
],
[
3.9111190519439343,
0.04960717249549535,
6.710316482601931
],
[
... | [
[
7.176894740122805,
0,
0.014431629609217091
],
[
0.013540865317669064,
8.674099054991105,
2.2197019903069863
],
[
0,
0,
8.953616850000001
]
] | [
56,
56,
56,
56,
56,
56,
49,
49,
49,
49,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.78845 | 1.1082 | 0 | 15 | 15 | [
"Ba",
"In",
"P"
] |
mp-7364 | mp-7364 | Ca(SiAu)2 | # generated using pymatgen
data_Ca(SiAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92873659
_cell_length_b 5.92873659
_cell_length_c 5.92873659
_cell_angle_alpha 136.62375798
_cell_angle_beta 136.62375798
_cell_angle_gamma 63.01745567
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ca(SiAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38197800
_cell_length_b 4.38197800
_cell_length_c 10.10921400
_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
],
[
2.1078647166503206,
2.472392941306118,
-0.6287081733113207
],
[
1.319869705752891,
1.5481242786458096,
3.3186887619303156
],
[
2.892820765182789,
1.0051293049879817,
1.3449902944371428
],
[
0.5349136572204226,
3.015387914963946,
... | [
[
4.071774319163972,
0,
-1.6193780004352112
],
[
-0.6440398967607606,
4.020517219951928,
-1.6193780009457945
],
[
0,
0,
5.92873659
]
] | [
20,
14,
14,
79,
79
] | [
1,
1,
1
] | -0.477669 | 0 | 0 | 139 | 139 | [
"Ca",
"Si",
"Au"
] |
mp-1023510 | mp-1023510 | YMg15 | # generated using pymatgen
data_YMg15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52416421
_cell_length_b 6.52416421
_cell_length_c 10.32318100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000209
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YMg15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52416421
_cell_length_b 6.52416421
_cell_length_c 10.32318100
_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,
5.1615905
],
[
0,
0,
0
],
[
4.861992954379976,
2.8070730592445265,
5.161590500000002
],
[
-1.6289858893136313,
2.8262325212294708,
10.323181
],
[
3.2620820019497216,
0.0359458853282857,
5.161590500000001
],
[
-2.134798385791... | [
[
6.5241640038994415,
0,
1.8481452469363537e-15
],
[
-3.2620820019497208,
5.650092003817339,
3.9948984084441105e-16
],
[
0,
0,
10.323181
]
] | [
39,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.001695 | 0 | 0.039251 | 187 | 187 | [
"Mg",
"Y"
] |
mp-22181 | mp-22181 | Gd(GePd)2 | # generated using pymatgen
data_Gd(GePd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94976199
_cell_length_b 5.94976199
_cell_length_c 5.94976199
_cell_angle_alpha 137.44624700
_cell_angle_beta 137.44624700
_cell_angle_gamma 61.75216428
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Gd(GePd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31804200
_cell_length_b 4.31804200
_cell_length_c 10.21311400
_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
],
[
2.1201299182226805,
2.4702100464075167,
-0.5054186853774288
],
[
1.293400225624133,
1.5069690795368085,
3.3213600723474483
],
[
0.5482903307120112,
2.982884344458244,
1.4079706934695588
],
[
2.8652398131348025,
0.9942947814860813... | [
[
4.023714554346198,
0,
-1.5669103014840888
],
[
-0.6101844104993842,
3.977179125944325,
-1.5669103015458918
],
[
0,
0,
5.94976199
]
] | [
64,
32,
32,
46,
46
] | [
1,
1,
1
] | -0.809402 | 0 | 0 | 139 | 139 | [
"Gd",
"Ge",
"Pd"
] |
mp-1029834 | mp-1029834 | HfMgN2 | # generated using pymatgen
data_HfMgN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43598600
_cell_length_b 6.40664800
_cell_length_c 7.43214300
_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_HfMgN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43598600
_cell_length_b 6.40664800
_cell_length_c 7.43214300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3269894999999994,
3.7646040246320003,
4.684970254338
],
[
1.1089964999999997,
2.642043975368,
2.7471727456620005
],
[
1.1089964999999995,
5.845367975367999,
0.9688987543380005
],
[
3.3269895,
0.561280024632,
6.4632442456620005
],
[
3.3269894999... | [
[
4.435986,
0,
2.716258027981235e-16
],
[
-3.922940483231896e-16,
6.406648,
3.922940483231896e-16
],
[
0,
0,
7.432143
]
] | [
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72,
72,
72,
12,
12,
12,
12,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.609678 | 1.7471 | 0.041083 | 62 | 62 | [
"Hf",
"Mg",
"N"
] |
mp-27419 | mp-27419 | LiBiF6 | # generated using pymatgen
data_LiBiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67861714
_cell_length_b 5.67861714
_cell_length_c 5.67861657
_cell_angle_alpha 54.93208303
_cell_angle_beta 54.93208303
_cell_angle_gamma 54.93208832
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiBiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23821563
_cell_length_b 5.23821563
_cell_length_c 14.41885949
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.171874103828604,
2.163656355694448,
5.255292212615191
],
[
0,
0,
0
],
[
3.6778667675600194,
0.490461950021529,
6.357058320348868
],
[
3.0590715035991707,
3.245302786407794,
7.012224841839555
],
[
1.1789176173196267,
1.6639426110959696,
... | [
[
4.647786662869423,
0,
2.415983927615191
],
[
1.695961544787784,
4.327312711388896,
2.415983927615191
],
[
0,
0,
5.67861657
]
] | [
3,
83,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.48999 | 2.5931 | 0 | 148 | 148 | [
"Bi",
"F",
"Li"
] |
mp-573677 | mp-573677 | Ba2Li3TaN4 | # generated using pymatgen
data_Ba2Li3TaN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36165554
_cell_length_b 6.36165554
_cell_length_c 11.13461078
_cell_angle_alpha 64.45389327
_cell_angle_beta 64.45389327
_cell_angle_gamma 53.41908092
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba2Li3TaN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.36569000
_cell_length_b 5.71871800
_cell_length_c 11.13461078
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.86504380
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
3.9735017735171603,
1.1031846718690153,
2.336607288384738
],
[
4.207909013483455,
4.576834439606589,
10.414443647570918
],
[
5.952936458624806,
1.7368248838687872,
5.749281274465867
],
[
2.228474328375811,
3.943194227606819,
7.0017696614897895
],
[
... | [
[
5.487873030836053,
0,
1.6084107619077321
],
[
2.693537756164563,
5.680019111475606,
0.9761651801824067
],
[
0,
0,
10.166474993865517
]
] | [
56,
56,
56,
56,
3,
3,
3,
3,
3,
3,
73,
73,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.988374 | 2.4382 | 0.008032 | 15 | 15 | [
"Ba",
"Li",
"N",
"Ta"
] |
mp-756042 | mp-756042 | VO2F | # generated using pymatgen
data_VO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06342800
_cell_length_b 5.11344300
_cell_length_c 8.42538200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VO... | # generated using pymatgen
data_VO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06342800
_cell_length_b 5.11344300
_cell_length_c 8.42538200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VO... | [
[
0.6605697534519998,
3.181609801815,
1.1033290490460004
],
[
1.871144246548,
1.931833198185,
5.316020049046001
],
[
3.1922837534519997,
4.488554698185,
7.322052950954001
],
[
4.402858246548,
0.624888301815,
3.1093619509540007
],
[
0.40387927099199... | [
[
5.063428,
0,
3.1004554464565423e-16
],
[
-3.1310808012862197e-16,
5.113443,
3.1310808012862197e-16
],
[
0,
0,
8.425382
]
] | [
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.427425 | 1.9752 | 0.038703 | 19 | 19 | [
"F",
"O",
"V"
] |
mp-777483 | mp-777483 | Ge2N2O | # generated using pymatgen
data_Ge2N2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57286188
_cell_length_b 5.57286188
_cell_length_c 5.35834863
_cell_angle_alpha 81.21232107
_cell_angle_beta 81.21232107
_cell_angle_gamma 122.19689892
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ge2N2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38679600
_cell_length_b 9.75754001
_cell_length_c 5.35834863
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.42726638
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.5000040205031233,
3.0179753495472923,
4.986612109569362
],
[
3.077255550264821,
1.50307739061434,
2.1863064725458146
],
[
5.5015996447368,
0.8028298208398066,
4.002738037455633
],
[
5.9415584734631555,
2.245582020781797,
6.76746841517088
],
[
4... | [
[
5.295448353419757,
0,
0.818612714833372
],
[
1.320529644644235,
4.527218812183826,
2.603471232445895
],
[
0,
0,
5.57286188
]
] | [
32,
32,
32,
32,
7,
7,
7,
7,
8,
8
] | [
1,
1,
1
] | -0.749444 | 2.3677 | 0.069196 | 9 | 9 | [
"Ge",
"N",
"O"
] |
mp-755362 | mp-755362 | Sm2Se2O | # generated using pymatgen
data_Sm2Se2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25456700
_cell_length_b 7.26727500
_cell_length_c 8.78017730
_cell_angle_alpha 80.08234586
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sm2Se2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26727500
_cell_length_b 7.25456700
_cell_length_c 8.78017730
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.91765414
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.995510811786,
5.398063351348048,
0.3237585237857569
],
[
6.886339688214,
1.8187258251411804,
0.9495894553427994
],
[
1.077324963201,
4.8129776806392215,
2.9095400290022337
],
[
2.5499585367989988,
1.2336401544323543,
3.5353709605592756
],
[
4.7... | [
[
7.254567,
0,
4.442141127875008e-16
],
[
-4.383424244537245e-16,
7.158675052413734,
-1.2516618631140843
],
[
0,
0,
8.7801773
]
] | [
62,
62,
62,
62,
62,
62,
62,
62,
34,
34,
34,
34,
34,
34,
34,
34,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.786031 | 2.0963 | 0.010387 | 14 | 14 | [
"O",
"Se",
"Sm"
] |
mp-29896 | mp-29896 | Y2B3C2 | # generated using pymatgen
data_Y2B3C2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07624610
_cell_length_b 7.07624610
_cell_length_c 3.65218500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 152.23212488
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y2B3C2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39597400
_cell_length_b 13.73901001
_cell_length_c 3.65218500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1991193557747053,
1.8260925,
4.851248218406849
],
[
2.0976371560451628,
1.8260925,
1.410113883367693
],
[
0.7163027711056615,
7.105134757111594e-32,
2.8979288220405635
],
[
0,
0,
0
],
[
2.5804537407142063,
3.652185,
3.363433279733979
... | [
[
3.296756511819867,
0,
-0.8148839982254578
],
[
5.873161419309265e-16,
3.652185,
2.236318335071988e-16
],
[
0,
0,
7.0762461
]
] | [
39,
39,
5,
5,
5,
6,
6
] | [
1,
1,
1
] | -0.50437 | 0 | 0 | 65 | 65 | [
"Y",
"B",
"C"
] |
mp-10445 | mp-10445 | Sc6FeTe2 | # generated using pymatgen
data_Sc6FeTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72070331
_cell_length_b 7.72070331
_cell_length_c 3.80567900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999407
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sc6FeTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72070331
_cell_length_b 7.72070331
_cell_length_c 3.80567900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.902839500000002,
5.12857220784381,
2.960981837027643
],
[
1.9028395000000007,
1.5577533932375256,
-0.8993694483996743
],
[
1.9028395,
1.9445319865403238e-16,
1.79873857435056
],
[
9.80891863039104e-16,
2.56203281219434,
1.4791899802392974
],
[
... | [
[
3.805679,
0,
2.33030630296615e-16
],
[
2.559905690713392e-15,
6.686325601081335,
-3.8603523470214713
],
[
0,
0,
7.72070331
]
] | [
21,
21,
21,
21,
21,
21,
26,
52,
52
] | [
1,
1,
1
] | -0.717098 | 0 | 0 | 189 | 189 | [
"Sc",
"Fe",
"Te"
] |
mp-1206435 | mp-1206435 | Ba2DyTaO6 | # generated using pymatgen
data_Ba2DyTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03272676
_cell_length_b 6.03272676
_cell_length_c 6.03272676
_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_Ba2DyTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.53156400
_cell_length_b 8.53156400
_cell_length_c 8.53156400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.224494628250188,
3.6942755799083984,
9.04909014
],
[
1.7414982094167277,
1.2314251933028015,
3.016363380000001
],
[
3.4829964188334577,
2.4628503866055995,
6.032726760000001
],
[
0,
0,
0
],
[
2.563220656533595,
3.7636097439921197,
4.439... | [
[
5.224494628250188,
0,
3.016363380000001
],
[
1.7414982094167293,
4.925700773211197,
3.0163633800000005
],
[
0,
0,
6.032726759999999
]
] | [
56,
56,
66,
73,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.581667 | 3.3837 | 0 | 225 | 225 | [
"Ba",
"Dy",
"O",
"Ta"
] |
mp-1208660 | mp-1208660 | SmCrSb3 | # generated using pymatgen
data_SmCrSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08666400
_cell_length_b 6.23152200
_cell_length_c 13.03769100
_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_SmCrSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08666400
_cell_length_b 6.23152200
_cell_length_c 13.03769100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5216659999999997,
3.1445444001180003,
4.02121503513
],
[
4.564998,
3.086977599882,
9.01647596487
],
[
1.521666,
0.028783400118,
9.01647596487
],
[
4.564998,
6.202738599882,
4.021215035130001
],
[
-2.8617800516686174e-16,
4.6736415000000004,... | [
[
6.086664,
0,
3.7270067925427125e-16
],
[
-3.8157067355581566e-16,
6.231522,
3.8157067355581566e-16
],
[
0,
0,
13.037691
]
] | [
62,
62,
62,
62,
24,
24,
24,
24,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.560713 | 0 | 0.01611 | 57 | 57 | [
"Cr",
"Sb",
"Sm"
] |
mp-988996 | mp-988996 | FeSbAs | # generated using pymatgen
data_FeSbAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05096300
_cell_length_b 5.56334200
_cell_length_c 6.26730600
_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_FeSbAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05096300
_cell_length_b 5.56334200
_cell_length_c 6.26730600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-9.31283192736025e-17,
1.5209008726179998,
4.3372891173
],
[
1.5254814999999997,
4.042441127381999,
1.2036361173000003
],
[
-2.407112531757021e-17,
0.393111309062,
0.359793502848
],
[
1.5254814999999997,
5.170230690937999,
3.493446502848
],
[
-1.... | [
[
3.050963,
0,
1.868176036133503e-16
],
[
-3.406564486431017e-16,
5.563342,
3.406564486431017e-16
],
[
0,
0,
6.267306
]
] | [
26,
26,
51,
51,
33,
33
] | [
1,
1,
1
] | -0.182279 | 0 | 0.027787 | 31 | 31 | [
"As",
"Fe",
"Sb"
] |
mp-610517 | mp-610517 | Ag2S | # generated using pymatgen
data_Ag2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40179500
_cell_length_b 4.36113600
_cell_length_c 8.14957718
_cell_angle_alpha 69.61127955
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag... | # generated using pymatgen
data_Ag2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36113600
_cell_length_b 7.40179500
_cell_length_c 8.14957718
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.38872045
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
3.117801182766957,
3.635665480665,
0.9866188191480335
],
[
1.1592761480554203,
3.7661295193349997,
5.950399107810354
],
[
3.0014903418325742,
2.2721364129449992,
3.7412725034507166
],
[
3.29781481346661,
7.336562980665001,
1.629765319753609
],
[
... | [
[
4.277077330822379,
0,
-0.8521248245775511
],
[
-4.532292277347441e-16,
7.401795,
4.532292277347441e-16
],
[
0,
0,
7.789142751535939
]
] | [
47,
47,
47,
47,
47,
47,
47,
47,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.198506 | 0.9339 | 0.024174 | 14 | 14 | [
"Ag",
"S"
] |
mp-22251 | mp-22251 | TbGaPt | # generated using pymatgen
data_TbGaPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45971900
_cell_length_b 6.95998700
_cell_length_c 7.69265100
_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_TbGaPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45971900
_cell_length_b 6.95998700
_cell_length_c 7.69265100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.34478925,
3.593900647242,
6.177475688436
],
[
1.1149297499999995,
6.846079852758,
2.3311501884360006
],
[
1.1149297499999997,
3.366086352758,
1.5151753115640003
],
[
3.34478925,
0.11390714724199999,
5.361500811564
],
[
3.3447892499999994,
4... | [
[
4.459719,
0,
2.7307902992233173e-16
],
[
-4.2617629008285947e-16,
6.959987,
4.2617629008285947e-16
],
[
0,
0,
7.692651
]
] | [
65,
65,
65,
65,
31,
31,
31,
31,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.096385 | 0 | 0 | 62 | 62 | [
"Ga",
"Pt",
"Tb"
] |
mp-1079449 | mp-1079449 | Nd(SiIr)2 | # generated using pymatgen
data_Nd(SiIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19043800
_cell_length_b 4.19043800
_cell_length_c 9.91976900
_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_Nd(SiIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19043800
_cell_length_b 4.19043800
_cell_length_c 9.91976900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-1.2829516209313593e-16,
2.095219,
2.5403238839030005
],
[
2.095219,
0,
7.379445116097001
],
[
0,
0,
4.9598845
],
[
2.095219,
2.095219,
4.9598845
],
[
-1.2829516209313593e-16,
2.095219,
8.63535730988
],
[
2.095219,
0,
1.28... | [
[
4.190438,
0,
2.5659032418627187e-16
],
[
-2.5659032418627187e-16,
4.190438,
2.5659032418627187e-16
],
[
0,
0,
9.919769
]
] | [
60,
60,
14,
14,
14,
14,
77,
77,
77,
77
] | [
1,
1,
1
] | -1.013159 | 0 | 0.02154 | 129 | 129 | [
"Ir",
"Nd",
"Si"
] |
mp-11639 | mp-11639 | Rb2GeS3 | # generated using pymatgen
data_Rb2GeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73421984
_cell_length_b 7.73421984
_cell_length_c 9.91373784
_cell_angle_alpha 58.68392875
_cell_angle_beta 58.68392875
_cell_angle_gamma 53.95887580
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Rb2GeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.78500000
_cell_length_b 7.01757800
_cell_length_c 9.91373784
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.67820716
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.1090236150172148,
1.3683153666509924,
6.284718685666737
],
[
8.182378988421549,
5.4595715533294085,
7.60534085812274
],
[
5.683756400680011,
2.9891259916028603,
4.540055745600282
],
[
3.607646202758752,
3.8387609283775395,
9.350003798189196
],
[
... | [
[
6.443019116563275,
0,
2.780990053748895
],
[
2.8483834868754885,
6.8278869199804,
2.2549563749893773
],
[
0,
0,
8.854113115051206
]
] | [
37,
37,
37,
37,
32,
32,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.197045 | 2.3355 | 0 | 12 | 12 | [
"Ge",
"Rb",
"S"
] |
mp-13744 | mp-13744 | Rb3GaO3 | # generated using pymatgen
data_Rb3GaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94894738
_cell_length_b 6.94894738
_cell_length_c 6.92692929
_cell_angle_alpha 82.79818927
_cell_angle_beta 82.79818927
_cell_angle_gamma 114.91519422
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Rb3GaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47600600
_cell_length_b 11.71583600
_cell_length_c 6.92692929
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.47686749
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.036214165035489,
2.298835246161861,
0.9278413752130767
],
[
1.5880734215022618,
3.8785875873847315,
2.2252872747916217
],
[
2.4334689130818328,
4.963108294887838,
-1.4201943534009225
],
[
3.1908186734559165,
1.2143145386587546,
4.573323003405621
],
... | [
[
6.872280943051975,
0,
-0.8683916330922187
],
[
-1.2479933565142258,
6.177422833546593,
-2.927427096903083
],
[
0,
0,
6.94894738
]
] | [
37,
37,
37,
37,
37,
37,
31,
31,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.829943 | 2.7414 | 0 | 12 | 12 | [
"Ga",
"O",
"Rb"
] |
mp-641065 | mp-641065 | HoMn4(CuO4)3 | # generated using pymatgen
data_HoMn4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42870403
_cell_length_b 6.42870403
_cell_length_c 6.42870403
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_HoMn4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42322800
_cell_length_b 7.42322800
_cell_length_c 7.42322800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
-1.515260071578683,
2.6245074300729203,
-1.0714506714291427
],
[
1.5152600715786826,
2.6245074300729203,
1.071450671429143
],
[
-4.440892098500626e-16,
5.249014860145841,
-3.2143520150000002
],
[
2.847537722666426e-17,
4.93208001... | [
[
6.061040286314731,
0,
-2.1429013442834295
],
[
-3.030520143157366,
5.249014860145841,
-2.1429013428582855
],
[
0,
0,
6.4287040300000005
]
] | [
67,
25,
25,
25,
25,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.844097 | 0 | 0.043948 | 204 | 204 | [
"Cu",
"Ho",
"Mn",
"O"
] |
mp-295 | mp-295 | HoAs | # generated using pymatgen
data_HoAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10105670
_cell_length_b 4.10105670
_cell_length_c 4.10105670
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho... | # generated using pymatgen
data_HoAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79977001
_cell_length_b 5.79977001
_cell_length_c 5.79977001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho... | [
[
2.367746189706918,
1.6742493868703714,
4.101056699999999
],
[
0,
0,
0
]
] | [
[
3.5516192845603776,
0,
2.0505283499999996
],
[
1.1838730948534586,
3.3484987737407437,
2.0505283499999996
],
[
0,
0,
4.1010567
]
] | [
67,
33
] | [
1,
1,
1
] | -1.518465 | 0 | 0 | 225 | 225 | [
"Ho",
"As"
] |
mp-13572 | mp-13572 | ScSiPt2 | # generated using pymatgen
data_ScSiPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29372690
_cell_length_b 5.29372690
_cell_length_c 7.02743300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 138.85907015
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScSiPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71999800
_cell_length_b 9.91240601
_cell_length_c 7.02743300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8599990010832925,
4.475619822684581,
5.2705747500000015
],
[
-8.350676930382124e-17,
0.48058318039678793,
1.75685825
],
[
3.9970455071954423e-16,
2.3071818847764196,
5.270574750000001
],
[
1.859999001083292,
2.649021118304949,
1.756858250000001
],
... | [
[
3.7199980021665824,
0,
1.0537896690223773e-15
],
[
-1.8599990010832899,
4.956203003081368,
3.2414728518226207e-16
],
[
0,
0,
7.027433
]
] | [
21,
21,
14,
14,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.121578 | 0 | 0 | 63 | 63 | [
"Sc",
"Si",
"Pt"
] |
mp-10901 | mp-10901 | Al3Pd2 | # generated using pymatgen
data_Al3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24148992
_cell_length_b 4.24148992
_cell_length_c 5.22117900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999879
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Al3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24148992
_cell_length_b 4.24148992
_cell_length_c 5.22117900
_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
],
[
2.12074499878661,
1.2244126660740562,
1.8533566884510002
],
[
1.3973455726744496e-15,
2.4488253321481124,
3.3678223115490007
],
[
2.12074499878661,
1.2244126660740562,
4.396164842673001
],
[
1.3973455726744496e-15,
2.448825332148... | [
[
4.241489997573218,
0,
1.2015163282617952e-15
],
[
-2.120744998786608,
3.6732379982221683,
2.597163527071882e-16
],
[
0,
0,
5.221179
]
] | [
13,
13,
13,
46,
46
] | [
1,
1,
1
] | -0.772917 | 0 | 0 | 164 | 164 | [
"Al",
"Pd"
] |
mp-1218416 | mp-1218416 | SrCe2(SF2)2 | # generated using pymatgen
data_SrCe2(SF2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.35041689
_cell_length_b 10.35041689
_cell_length_c 10.35041689
_cell_angle_alpha 157.65005765
_cell_angle_beta 157.65005765
_cell_angle_gamma 31.81472672
_symmetry_Int_Tables_number 1
_chemical_formula_str... | # generated using pymatgen
data_SrCe2(SF2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01194200
_cell_length_b 4.01194200
_cell_length_c 19.90811799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.891135774691489,
1.9664383821192744,
-0.7775376955907778
],
[
3.1857165515280976,
3.312567709475788,
5.775595902700447
],
[
0.5965549978548808,
0.6203090547627609,
3.019745596118
],
[
1.1411491491643382,
1.1865882485384123,
5.776466763490412
],
[
... | [
[
3.935875217817342,
0,
-0.7775376954027653
],
[
-0.15360366843436374,
3.932876764238548,
-0.7775376957787902
],
[
0,
0,
10.35041689
]
] | [
38,
58,
58,
16,
16,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.559692 | 0 | 0.008804 | 139 | 139 | [
"Ce",
"F",
"S",
"Sr"
] |
mp-1187973 | mp-1187973 | Yb3Mg | # generated using pymatgen
data_Yb3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38878485
_cell_length_b 6.38878485
_cell_length_c 6.38878485
_cell_angle_alpha 131.96359450
_cell_angle_beta 131.96359450
_cell_angle_gamma 70.28653149
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Yb3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20081400
_cell_length_b 5.20081400
_cell_length_c 10.44841399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9036050448117496,
2.3279558178029283,
-2.1168709594958846
],
[
3.3270563812347156,
1.1639779089014641,
1.077521465616325
],
[
0.4801537083887835,
3.491933726704393,
1.077521465391905
],
[
0,
0,
0
]
] | [
[
4.7505077176576815,
0,
-2.1168709592714645
],
[
-0.9432976280341825,
4.655911635605857,
-2.116870959720305
],
[
0,
0,
6.38878485
]
] | [
70,
70,
70,
12
] | [
1,
1,
1
] | 0.011392 | 0 | 0.043077 | 139 | 139 | [
"Mg",
"Yb"
] |
mp-1185334 | mp-1185334 | LiCeHg2 | # generated using pymatgen
data_LiCeHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14813759
_cell_length_b 5.14813759
_cell_length_c 5.14813759
_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_LiCeHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28056600
_cell_length_b 7.28056600
_cell_length_c 7.28056600
_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
],
[
2.9722786234117327,
2.101718370190251,
5.148137590000001
],
[
4.458417935117597,
3.152577555285377,
7.722206385000001
],
[
1.4861393117058672,
1.050859185095125,
2.574068795000001
]
] | [
[
4.4584179351175965,
0,
2.5740687950000005
],
[
1.4861393117058657,
4.2034367403805035,
2.5740687950000005
],
[
0,
0,
5.148137589999999
]
] | [
3,
58,
80,
80
] | [
1,
1,
1
] | -0.356712 | 0 | 0 | 225 | 225 | [
"Ce",
"Hg",
"Li"
] |
mp-1217672 | mp-1217672 | Tb2ZnCu | # generated using pymatgen
data_Tb2ZnCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54413900
_cell_length_b 3.54413900
_cell_length_c 7.05066800
_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_Tb2ZnCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54413900
_cell_length_b 3.54413900
_cell_length_c 7.05066800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7720695,
1.7720695,
1.73009291384
],
[
1.7720695,
1.7720695,
5.32057508616
],
[
0,
0,
3.525334
],
[
0,
0,
0
]
] | [
[
3.544139,
0,
2.1701592410416506e-16
],
[
-2.1701592410416506e-16,
3.544139,
2.1701592410416506e-16
],
[
0,
0,
7.050668
]
] | [
65,
65,
30,
29
] | [
1,
1,
1
] | -0.287042 | 0 | 0.00431 | 123 | 123 | [
"Cu",
"Tb",
"Zn"
] |
mp-1106267 | mp-1106267 | Y(Ni2B)6 | # generated using pymatgen
data_Y(Ni2B)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00917738
_cell_length_b 6.00917738
_cell_length_c 6.00917816
_cell_angle_alpha 104.33188680
_cell_angle_beta 104.33188680
_cell_angle_gamma 104.33190017
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Y(Ni2B)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.49198389
_cell_length_b 9.49198389
_cell_length_c 7.39585500
_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
],
[
4.808905847425481,
0.719997954308863,
1.5170877647525722
],
[
1.246574997083687,
4.7781002657444605,
-1.24953180886959
],
[
-0.19522713090913757,
2.749049110026662,
4.283707338374735
],
[
2.660260811983,
0.719997954308863,
4.... | [
[
5.822160477128817,
0,
-1.487501315247428
],
[
-1.9153246680621294,
5.498098220053324,
-1.4875013152474277
],
[
0,
0,
6.00917816
]
] | [
39,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.389621 | 0 | 0.00483 | 166 | 166 | [
"B",
"Ni",
"Y"
] |
mp-20016 | mp-20016 | SmCoO3 | # generated using pymatgen
data_SmCoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29703900
_cell_length_b 5.47679800
_cell_length_c 7.54325300
_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_SmCoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29703900
_cell_length_b 5.47679800
_cell_length_c 7.54325300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.727524836685,
3.0621489601739995,
1.8858132500000004
],
[
5.2180336633149995,
0.323749960174,
1.8858132500000004
],
[
2.569514163315,
2.4146490398259997,
5.65743975
],
[
0.07900533668499968,
5.1530480398259995,
5.65743975
],
[
2.6485195,
0,... | [
[
5.297039,
0,
3.2435009281543483e-16
],
[
-3.3535715701383125e-16,
5.476798,
3.3535715701383125e-16
],
[
0,
0,
7.543253
]
] | [
62,
62,
62,
62,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.572516 | 1.3324 | 0 | 62 | 62 | [
"Co",
"O",
"Sm"
] |
mp-1206512 | mp-1206512 | PrIn2Rh | # generated using pymatgen
data_PrIn2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64123359
_cell_length_b 5.64123359
_cell_length_c 8.05458000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 133.41126996
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrIn2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46171000
_cell_length_b 10.36278001
_cell_length_c 8.05458000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-7.643801981256796e-16,
4.481425665892174,
6.040935
],
[
2.2308550019327753,
0.6999643384691845,
2.013645000000001
],
[
-2.7595010676349457e-16,
1.5149244466951655,
7.640937044099999
],
[
2.2308550019327744,
3.666465557666193,
0.4136429559000025
],
[... | [
[
4.461710003865551,
0,
1.2638995788462698e-15
],
[
-2.230855001932776,
5.181390004361359,
3.454259329618016e-16
],
[
0,
0,
8.05458
]
] | [
59,
59,
49,
49,
49,
49,
45,
45
] | [
1,
1,
1
] | -0.598207 | 0 | 0 | 63 | 63 | [
"In",
"Pr",
"Rh"
] |
mp-867227 | mp-867227 | Li3Pt | # generated using pymatgen
data_Li3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30100387
_cell_length_b 4.30100387
_cell_length_c 4.30100387
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_Li3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08253800
_cell_length_b 6.08253800
_cell_length_c 6.08253800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
3.7247786131951823,
2.6338162158089387,
6.451505804999999
],
[
1.2415928710650612,
0.8779387386029803,
2.1505019350000008
],
[
2.4831857421301216,
1.7558774772059587,
4.301003869999999
],
[
0,
0,
0
]
] | [
[
3.724778613195183,
0,
2.1505019349999994
],
[
1.2415928710650603,
3.511754954411918,
2.1505019349999994
],
[
0,
0,
4.30100387
]
] | [
3,
3,
3,
78
] | [
1,
1,
1
] | -0.417718 | 0 | 0 | 225 | 225 | [
"Li",
"Pt"
] |
mp-13929 | mp-13929 | Ba2SmReO6 | # generated using pymatgen
data_Ba2SmReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06093608
_cell_length_b 6.06093608
_cell_length_c 6.06093608
_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_Ba2SmReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.57145801
_cell_length_b 8.57145801
_cell_length_c 8.57145801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.248924615993673,
3.71155018990612,
9.091404120000002
],
[
1.7496415386645576,
1.2371833966353738,
3.0304680400000015
],
[
3.499283077329115,
2.4743667932707467,
6.06093608
],
[
0,
0,
0
],
[
4.437797797234938,
1.1471065478931448,
4.43538... | [
[
5.248924615993673,
0,
3.030468040000001
],
[
1.7496415386645574,
4.948733586541493,
3.0304680400000006
],
[
0,
0,
6.060936079999999
]
] | [
56,
56,
62,
75,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.980317 | 0 | 0.003213 | 225 | 225 | [
"Ba",
"O",
"Re",
"Sm"
] |
mp-10543 | mp-10543 | K3SbO4 | # generated using pymatgen
data_K3SbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47660100
_cell_length_b 5.78026900
_cell_length_c 6.63620247
_cell_angle_alpha 71.51557624
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K3SbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78026900
_cell_length_b 7.47660100
_cell_length_c 6.63620247
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.48442376
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2312147500551665,
6.2938399985142,
2.800764641004001
],
[
-0.6589197499448332,
6.2938399985142,
4.675836358996
],
[
0.3930737500275835,
3.1469199992570998,
2.9060351830840006
],
[
3.2832082500275828,
3.1469199992571,
4.570565816916001
],
[
-0.6... | [
[
5.780269,
0,
3.5393939645303357e-16
],
[
-2.103986999944833,
6.2938399985142,
4.0635020566896297e-16
],
[
0,
0,
7.476601
]
] | [
19,
19,
19,
19,
19,
19,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.885269 | 1.8606 | 0 | 13 | 13 | [
"K",
"O",
"Sb"
] |
mp-1217755 | mp-1217755 | SrZnSi | # generated using pymatgen
data_SrZnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27149013
_cell_length_b 4.27149013
_cell_length_c 4.63219500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000199
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrZnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27149013
_cell_length_b 4.27149013
_cell_length_c 4.63219500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1357450007592664,
1.2330730005612995,
8.938608704054894e-16
],
[
0,
0,
2.3160975
],
[
-3.80121489896432e-16,
2.4661460011225995,
2.3160975000000006
]
] | [
[
4.271490001518533,
0,
1.2100146377258837e-15
],
[
-2.135745000759267,
3.6992190016838986,
2.615533357647006e-16
],
[
0,
0,
4.632195
]
] | [
38,
30,
14
] | [
1,
1,
1
] | -0.391611 | 0 | 0.02108 | 187 | 187 | [
"Si",
"Sr",
"Zn"
] |
mp-1178172 | mp-1178172 | Ho2TeO2 | # generated using pymatgen
data_Ho2TeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89233166
_cell_length_b 3.89233166
_cell_length_c 14.37815600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999423
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ho2TeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89233166
_cell_length_b 3.89233166
_cell_length_c 14.37815600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9461659997319694,
1.1236193331732167,
1.4011656803560018
],
[
1.9461659997319694,
1.1236193331732167,
5.787912319644001
],
[
1.5201425305703722e-16,
2.247238666346434,
8.590243680356
],
[
1.5201425305703722e-16,
2.247238666346434,
12.976990319644
],
... | [
[
3.892331999463938,
0,
1.1026079172761437e-15
],
[
-1.9461659997319687,
3.37085799951965,
2.3833657543194515e-16
],
[
0,
0,
14.378156
]
] | [
67,
67,
67,
67,
52,
52,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.263464 | 0.6119 | 0.071837 | 194 | 194 | [
"Ho",
"O",
"Te"
] |
mp-16252 | mp-16252 | BaCaGe | # generated using pymatgen
data_BaCaGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11124600
_cell_length_b 8.63430700
_cell_length_c 9.25700100
_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_BaCaGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11124600
_cell_length_b 8.63430700
_cell_length_c 9.25700100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2778115,
0.244963923897,
1.6281676208850004
],
[
3.8334344999999996,
8.389343076103,
7.628833379115002
],
[
1.2778114999999999,
4.562117423897,
3.0003328791150006
],
[
3.8334344999999996,
4.072189576103,
6.256668120885
],
[
3.8334344999999996,
... | [
[
5.111246,
0,
3.1297355267773567e-16
],
[
-5.286988215202792e-16,
8.634307,
5.286988215202792e-16
],
[
0,
0,
9.257001
]
] | [
56,
56,
56,
56,
20,
20,
20,
20,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.582808 | 0.1906 | 0 | 62 | 62 | [
"Ba",
"Ca",
"Ge"
] |
mp-1185803 | mp-1185803 | Mg5Cu | # generated using pymatgen
data_Mg5Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31263983
_cell_length_b 5.31263983
_cell_length_c 4.88236500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999783
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg5Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31263983
_cell_length_b 5.31263983
_cell_length_c 4.88236500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4411825,
1.5336270515138515,
2.656319856915956
],
[
1.2038651787657881e-15,
3.1444262162598804,
1.8154351636167214
],
[
5.576137788102802e-16,
1.4564549382816747,
-0.8408846874536557
],
[
4.882365,
2.0037909178854691e-16,
1.6817692645848
],
[
2... | [
[
4.882365,
0,
2.9895863347595335e-16
],
[
1.7614789575760684e-15,
4.600881154541556,
-2.656320089252135
],
[
0,
0,
5.31263983
]
] | [
12,
12,
12,
12,
12,
29
] | [
1,
1,
1
] | 0.019477 | 0 | 0.078851 | 189 | 189 | [
"Cu",
"Mg"
] |
mp-15791 | mp-15791 | LiErS2 | # generated using pymatgen
data_LiErS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55935693
_cell_length_b 6.55935693
_cell_length_c 6.55935729
_cell_angle_alpha 34.36061942
_cell_angle_beta 34.36061942
_cell_angle_gamma 34.36061665
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiErS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87500221
_cell_length_b 3.87500221
_cell_length_c 18.49809602
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6881044751831547,
1.6509767920007568,
4.424276183364706
],
[
0,
0,
0
],
[
4.0308341653729425,
2.4756529074194704,
6.640691938738205
],
[
1.3453747849933677,
0.8263006765820426,
2.2078604279912084
]
] | [
[
3.7020994269751197,
0,
1.144597538364706
],
[
1.67410952339119,
3.3019535840015126,
1.144597538364706
],
[
0,
0,
6.55935729
]
] | [
3,
68,
16,
16
] | [
1,
1,
1
] | -2.107786 | 2.1579 | 0 | 166 | 166 | [
"Li",
"Er",
"S"
] |
mp-570957 | mp-570957 | CsSiTe3 | # generated using pymatgen
data_CsSiTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.35938297
_cell_length_b 8.35938297
_cell_length_c 13.68171983
_cell_angle_alpha 84.54448273
_cell_angle_beta 84.54448273
_cell_angle_gamma 117.62240571
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CsSiTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.65797600
_cell_length_b 14.30232800
_cell_length_c 13.68171983
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.57883115
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-0.7870928633926472,
5.682606031847141,
1.7560415344425169
],
[
2.974784362148722,
2.4957898383192867,
4.966274624254866
],
[
5.3699207934565365,
2.01878110769649,
8.596901449442518
],
[
0.7746165635546387,
3.805033258436671,
11.807134539254866
],
[
... | [
[
8.32151755779412,
0,
-0.7947510141233927
],
[
-3.9693046835126577,
7.3138413158968865,
-0.7947510141233927
],
[
0,
0,
13.68171983
]
] | [
55,
55,
55,
55,
14,
14,
14,
14,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.722999 | 1.2613 | 0 | 9 | 9 | [
"Cs",
"Si",
"Te"
] |
mp-1080179 | mp-1080179 | Pr(NiBi)2 | # generated using pymatgen
data_Pr(NiBi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65198100
_cell_length_b 4.65198100
_cell_length_c 10.34937300
_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_Pr(NiBi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65198100
_cell_length_b 4.65198100
_cell_length_c 10.34937300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.4242584103360758e-16,
2.3259905,
2.387672796711
],
[
2.3259905,
0,
7.961700203289
],
[
0,
0,
0
],
[
2.3259905,
2.3259905,
2.8485168206721516e-16
],
[
-1.4242584103360758e-16,
2.3259905,
6.479380207245
],
[
2.3259905,
0,
... | [
[
4.651981,
0,
2.8485168206721516e-16
],
[
-2.8485168206721516e-16,
4.651981,
2.8485168206721516e-16
],
[
0,
0,
10.349373
]
] | [
59,
59,
28,
28,
28,
28,
83,
83,
83,
83
] | [
1,
1,
1
] | -0.340538 | 0 | 0.052506 | 129 | 129 | [
"Bi",
"Ni",
"Pr"
] |
mp-866119 | mp-866119 | Tm2RuPt | # generated using pymatgen
data_Tm2RuPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80928778
_cell_length_b 4.80928778
_cell_length_c 4.80928778
_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_Tm2RuPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80136000
_cell_length_b 6.80136000
_cell_length_c 6.80136000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.164965391590067,
2.9450752718006212,
7.213931670000001
],
[
1.3883217971966892,
0.9816917572668744,
2.4046438900000013
],
[
0,
0,
0
],
[
2.7766435943933776,
1.9633835145337488,
4.809287780000001
]
] | [
[
4.164965391590067,
0,
2.4046438900000005
],
[
1.388321797196689,
3.926767029067494,
2.4046438900000005
],
[
0,
0,
4.80928778
]
] | [
69,
69,
44,
78
] | [
1,
1,
1
] | -0.8799 | 0 | 0 | 225 | 225 | [
"Pt",
"Ru",
"Tm"
] |
mp-1228840 | mp-1228840 | AlVNi2 | # generated using pymatgen
data_AlVNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.64814800
_cell_length_b 2.64814800
_cell_length_c 6.85606100
_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_AlVNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.64814800
_cell_length_b 2.64814800
_cell_length_c 6.85606100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
3.4280305
],
[
1.324074,
1.324074,
1.6393047532830003
],
[
1.324074,
1.324074,
5.216756246717001
]
] | [
[
2.648148,
0,
1.6215229859342325e-16
],
[
-1.6215229859342325e-16,
2.648148,
1.6215229859342325e-16
],
[
0,
0,
6.856061
]
] | [
13,
23,
28,
28
] | [
1,
1,
1
] | -0.380316 | 0 | 0.053118 | 123 | 123 | [
"Al",
"Ni",
"V"
] |
mp-1101844 | mp-1101844 | DyGa4Ni | # generated using pymatgen
data_DyGa4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12481100
_cell_length_b 6.57903600
_cell_length_c 7.91008425
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.11344769
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyGa4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12481100
_cell_length_b 15.27297200
_cell_length_c 6.57903600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.520114179444296,
4.934277,
5.62853931849531
],
[
2.4620256393408138,
1.644759,
1.2060784051231879
],
[
-2.0142488447188017e-16,
3.289518,
2.0142488447188017e-16
],
[
0,
0,
0
],
[
2.2789746361508993,
4.934277,
0.5283018548841432
],
[... | [
[
3.98213981878511,
0,
-1.075466526381502
],
[
-4.0284976894376033e-16,
6.579036,
4.0284976894376033e-16
],
[
0,
0,
7.91008425
]
] | [
66,
66,
31,
31,
31,
31,
31,
31,
31,
31,
28,
28
] | [
1,
1,
1
] | -0.538281 | 0 | 0 | 63 | 63 | [
"Dy",
"Ga",
"Ni"
] |
mp-1068773 | mp-1068773 | LuAu4 | # generated using pymatgen
data_LuAu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21177079
_cell_length_b 5.21177079
_cell_length_c 5.21177079
_cell_angle_alpha 99.26758278
_cell_angle_beta 99.26758278
_cell_angle_gamma 132.68046880
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LuAu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75102200
_cell_length_b 6.75102200
_cell_length_c 4.18301600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
0,
0,
0
],
[
3.0656288169947916,
3.821289087498405,
3.426493011650986
],
[
2.681487716050115,
0.9524043517598546,
4.303273616833076
],
[
4.213617259827867,
2.8654667712360413,
6.018080663660085
],
[
1.5334992732170392,
1.9082266680222182,
... | [
[
3.8314110214496457,
0,
1.6786638920684633
],
[
1.9157055115952604,
4.77369343925826,
0.8393319464156
],
[
0,
0,
5.211770789999999
]
] | [
71,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.603988 | 0 | 0 | 87 | 87 | [
"Au",
"Lu"
] |
mp-756193 | mp-756193 | Li2MnNi3O8 | # generated using pymatgen
data_Li2MnNi3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76571156
_cell_length_b 5.76571156
_cell_length_c 5.76571137
_cell_angle_alpha 60.38882597
_cell_angle_beta 60.38882597
_cell_angle_gamma 60.38882617
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li2MnNi3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79956394
_cell_length_b 5.79956394
_cell_length_c 14.08140747
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
5.8320981345257765,
4.136112032838174,
10.022795683180231
],
[
0.838333131022891,
0.5945441367358999,
1.4407236457392743
],
[
3.335215632774334,
2.365328084787037,
5.731759664459752
],
[
0.8288649036795402,
2.365328084787037,
4.307307674729876
],
[
... | [
[
5.0127014581895875,
0,
2.8489039794597524
],
[
1.6577298073590805,
4.730656169574074,
2.8489039794597524
],
[
0,
0,
5.76571137
]
] | [
3,
3,
25,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.440424 | 0 | 0.025139 | 166 | 166 | [
"Li",
"Mn",
"Ni",
"O"
] |
mp-2987 | mp-2987 | Li2MgTl | # generated using pymatgen
data_Li2MgTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79501836
_cell_length_b 4.79501836
_cell_length_c 4.79501836
_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_Li2MgTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78118000
_cell_length_b 6.78118000
_cell_length_c 6.78118000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.152607711372797,
2.936337072319256,
7.19252754
],
[
1.3842025704575995,
0.9787790241064197,
2.3975091800000015
],
[
0,
0,
0
],
[
2.7684051409151977,
1.9575580482128385,
4.79501836
]
] | [
[
4.152607711372798,
0,
2.3975091799999997
],
[
1.3842025704575984,
3.9151160964256735,
2.3975091799999997
],
[
0,
0,
4.79501836
]
] | [
3,
3,
12,
81
] | [
1,
1,
1
] | -0.195995 | 0 | 0.016673 | 225 | 225 | [
"Li",
"Mg",
"Tl"
] |
mp-1227255 | mp-1227255 | CaCeV2O8 | # generated using pymatgen
data_CaCeV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07941717
_cell_length_b 6.07941717
_cell_length_c 6.07941717
_cell_angle_alpha 106.24416571
_cell_angle_beta 106.24416571
_cell_angle_gamma 116.13818040
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_CaCeV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29666200
_cell_length_b 7.29666200
_cell_length_c 6.43076200
_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
],
[
3.5562704803033864,
1.2061195102885696,
1.3391056030133472
],
[
-1.0046220923472593,
3.6183585308657085,
1.3391056025400676
],
[
1.2758241939780635,
2.412239020577139,
4.378814187776708
],
[
-2.0496881048951896,
3.614812539505460... | [
[
5.836716766628709,
0,
-1.7006029817500123
],
[
-3.285068378672582,
4.824478041154278,
-1.7006029826965725
],
[
0,
0,
6.07941717
]
] | [
20,
58,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.028972 | 1.623 | 0 | 119 | 119 | [
"Ca",
"Ce",
"O",
"V"
] |
mp-1208838 | mp-1208838 | SmSbPd | # generated using pymatgen
data_SmSbPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65115715
_cell_length_b 4.65115715
_cell_length_c 7.58438600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998787
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmSbPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65115715
_cell_length_b 4.65115715
_cell_length_c 7.58438600
_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,
0.10442182644800002
],
[
0,
0,
3.8966148264480003
],
[
1.979469180137121e-16,
2.685346668480869,
2.183734339050001
],
[
2.325579001382925,
1.342673334240434,
5.975927339050001
],
[
1.979469180137121e-16,
2.685346668480869,
5.2279627... | [
[
4.6511580027658495,
0,
1.3175658291888305e-15
],
[
-2.3255790013829243,
4.028020002721303,
2.848012358039413e-16
],
[
0,
0,
7.584386
]
] | [
62,
62,
51,
51,
46,
46
] | [
1,
1,
1
] | -1.084324 | 0 | 0 | 186 | 186 | [
"Pd",
"Sb",
"Sm"
] |
mp-1009730 | mp-1009730 | Ca2Sn | # generated using pymatgen
data_Ca2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35374303
_cell_length_b 5.35374303
_cell_length_c 5.35374303
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_Ca2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57133600
_cell_length_b 7.57133600
_cell_length_c 7.57133600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
1.5454924897712927,
1.092828219790159,
2.6768715150000006
],
[
4.636477469313874,
3.2784846593704833,
8.030614545
],
[
0,
0,
0
]
] | [
[
4.636477469313874,
0,
2.6768715150000006
],
[
1.5454924897712916,
4.371312879160644,
2.6768715150000006
],
[
0,
0,
5.3537430299999995
]
] | [
20,
20,
50
] | [
1,
1,
1
] | -0.617347 | 0.7772 | 0.029942 | 225 | 225 | [
"Ca",
"Sn"
] |
mp-15743 | mp-15743 | Sr2CeO4 | # generated using pymatgen
data_Sr2CeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63487800
_cell_length_b 6.15604000
_cell_length_c 10.46395400
_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_Sr2CeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63487800
_cell_length_b 6.15604000
_cell_length_c 10.46395400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8174389999999998,
2.6895430958,
1.8710700786940002
],
[
1.8174389999999998,
3.4664969041999996,
8.592883921305999
],
[
1.8174389999999996,
5.7675630958,
3.3609069213060003
],
[
1.817439,
0.3884769042,
7.103047078694
],
[
-1.8847436703557681e-16... | [
[
3.634878,
0,
2.2257208539955667e-16
],
[
-3.7694873407115363e-16,
6.15604,
3.7694873407115363e-16
],
[
0,
0,
10.463954
]
] | [
38,
38,
38,
38,
58,
58,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.493523 | 2.2917 | 0 | 55 | 55 | [
"Ce",
"O",
"Sr"
] |
mp-1221358 | mp-1221358 | Mn6BiPO12 | # generated using pymatgen
data_Mn6BiPO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95860248
_cell_length_b 6.95860248
_cell_length_c 6.95860248
_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_Mn6BiPO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.84095000
_cell_length_b 9.84095000
_cell_length_c 9.84095000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.9856918354625552,
2.8183097245754305,
3.4793012400000003
],
[
1.02031734352742,
2.818309724575431,
5.1913610011668
],
[
1.02031734352742,
2.818309724575431,
1.7672414788332007
],
[
0.03185917954904171,
0.0225278419021667,
3.479301239999999
],
[
... | [
[
6.0263265225173965,
0,
3.479301240000001
],
[
2.0087755075057974,
5.6816751329551956,
3.4793012400000007
],
[
0,
0,
6.958602479999999
]
] | [
25,
25,
25,
25,
25,
25,
83,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.1436 | 0 | 0.017043 | 216 | 216 | [
"Bi",
"Mn",
"O",
"P"
] |
mp-1206831 | mp-1206831 | Lu3Ga5Co | # generated using pymatgen
data_Lu3Ga5Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80395039
_cell_length_b 6.80395039
_cell_length_c 4.17196600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000382
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Lu3Ga5Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80395039
_cell_length_b 6.80395039
_cell_length_c 4.17196600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.171966000000001,
2.4053870462725877,
1.388751072498657
],
[
4.171966,
8.537024310900084e-17,
4.026448565744591
],
[
4.171966000000002,
3.4870066107413864,
-2.013224050388059
],
[
2.085983000000002,
4.526395389870366,
2.6133159991762462
],
[
2.0... | [
[
4.171966,
0,
2.5545924040257934e-16
],
[
2.25594339169994e-15,
5.892393657013974,
-3.4019748021448137
],
[
0,
0,
6.803950390000001
]
] | [
71,
71,
71,
31,
31,
31,
31,
31,
27
] | [
1,
1,
1
] | -0.616123 | 0 | 0 | 189 | 189 | [
"Co",
"Ga",
"Lu"
] |
mp-672286 | mp-672286 | Eu3Ga2 | # generated using pymatgen
data_Eu3Ga2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98148284
_cell_length_b 5.98148284
_cell_length_c 8.53683368
_cell_angle_alpha 76.85355195
_cell_angle_beta 76.85355195
_cell_angle_gamma 88.91789889
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Eu3Ga2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.53859600
_cell_length_b 8.37883800
_cell_length_c 8.53683368
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.58160635
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.200468962866784,
3.8655435366424333,
2.1754106984882653
],
[
1.9052379902243641,
1.4893894545498554,
4.8138727139348845
],
[
1.4225061678142268,
1.9556811982654465,
9.082289553934885
],
[
0.854423501165079,
4.8010259939915985,
3.494641706211575
],
... | [
[
5.824719584579334,
0,
1.360433286211575
],
[
-0.20174445389832266,
5.821224734907879,
1.3604332862115749
],
[
0,
0,
8.53683368
]
] | [
63,
63,
63,
63,
63,
63,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.386324 | 0 | 0 | 15 | 15 | [
"Eu",
"Ga"
] |
mp-1182070 | mp-1182070 | Bi | # generated using pymatgen
data_Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61081000
_cell_length_b 4.73200600
_cell_length_c 6.50142945
_cell_angle_alpha 89.12539285
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi
_... | # generated using pymatgen
data_Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73200600
_cell_length_b 4.61081000
_cell_length_c 6.50142945
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.87460715
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi
_... | [
[
3.4581074999999997,
0.7558356940323897,
4.92563396386979
],
[
3.4581074999999997,
1.343695283289492,
1.6835508687443463
],
[
1.1527024999999997,
3.387759417158027,
4.745648382245281
],
[
1.1527024999999997,
3.9756190064151293,
1.5035652871198368
]
] | [
[
4.61081,
0,
2.823306853988304e-16
],
[
-2.8971804271068765e-16,
4.731454700447519,
-0.0722301990103733
],
[
0,
0,
6.50142945
]
] | [
83,
83,
83,
83
] | [
1,
1,
1
] | 0.058095 | 0 | 0.058095 | 11 | 11 | [
"Bi"
] |
mp-1282757 | mp-1282757 | V3(O2F)2 | # generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67683380
_cell_length_b 7.76541065
_cell_length_c 5.58787407
_cell_angle_alpha 94.19600414
_cell_angle_beta 89.67965309
_cell_angle_gamma 89.36157379
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67683380
_cell_length_b 5.58787407
_cell_length_c 7.76541065
_cell_angle_alpha 94.19600414
_cell_angle_beta 90.63842621
_cell_angle_gamma 90.32034691
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.613159810710927,
3.8309527382969626,
4.859768760518848
],
[
2.213637670354391,
4.504590535057897,
2.4083106352752126
],
[
4.59178699072487,
0.08935397446446747,
7.525683964232348
],
[
2.287242810491381,
0.8609501199304291,
5.057416103955824
],
[
... | [
[
4.676543468873406,
0,
-0.052111194190074164
],
[
-0.035800122573678754,
5.572781243885957,
-0.4088571647837013
],
[
0,
0,
7.76541065
]
] | [
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23,
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23,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.700551 | 1.356 | 0.02823 | 1 | 1 | [
"F",
"O",
"V"
] |
mp-1224194 | mp-1224194 | Ho3(Ga2Cu)2 | # generated using pymatgen
data_Ho3(Ga2Cu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31956746
_cell_length_b 4.31956746
_cell_length_c 21.98910200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999176
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ho3(Ga2Cu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31956746
_cell_length_b 4.31956746
_cell_length_c 21.98910200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0,
0,
16.350920334384
],
[
0,
0,
9.030330485646
],
[
0,
0,
1.7147981303680035
],
[
0,
0,
20.261000462922
],
[
0,
0,
12.913122138602
],
[
0,
0,
5.599370900585999
],
[
2.15978399899578,
1.2469516661386075,
14... | [
[
4.319567997991559,
0,
1.2236340256828293e-15
],
[
-2.159783998995779,
3.740854998415823,
2.6449722317950306e-16
],
[
0,
0,
21.989102
]
] | [
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67,
67,
67,
67,
67,
31,
31,
31,
31,
31,
31,
31,
31,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.532793 | 0 | 0.02739 | 156 | 156 | [
"Cu",
"Ga",
"Ho"
] |
mp-1228879 | mp-1228879 | Ba10Ge7O3 | # generated using pymatgen
data_Ba10Ge7O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.08040285
_cell_length_b 12.08040285
_cell_length_c 5.04065500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000465
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ba10Ge7O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.08040285
_cell_length_b 12.08040285
_cell_length_c 5.04065500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.2526844962517426e-16,
0.849582377133101,
6.0401954537488205
],
[
5.040655000000002,
4.806171213386007,
8.324533511576242
],
[
5.040655000000002,
4.8061712133860075,
3.755858038137589
],
[
5.040655000000001,
2.612575398456192,
2.1203090313402448e-7
],... | [
[
5.040655,
0,
3.086511005678051e-16
],
[
4.005423788899647e-15,
10.461935265840378,
-6.040200575932221
],
[
0,
0,
12.08040285
]
] | [
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56,
56,
56,
56,
56,
56,
56,
56,
56,
32,
32,
32,
32,
32,
32,
32,
8,
8,
8
] | [
1,
1,
1
] | -1.21913 | 0 | 0.044224 | 187 | 187 | [
"Ba",
"Ge",
"O"
] |
mp-1102233 | mp-1102233 | TbTc2 | # generated using pymatgen
data_TbTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39048753
_cell_length_b 5.39048753
_cell_length_c 8.93058200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999419
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39048753
_cell_length_b 5.39048753
_cell_length_c 8.93058200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6952440016912353,
1.5560996677031584,
5.030775452240001
],
[
8.367200264727826e-16,
3.1121993354063173,
3.89980654776
],
[
8.367200264727826e-16,
3.1121993354063173,
0.5654844522400011
],
[
2.6952440016912353,
1.5560996677031584,
8.36509754776
],
[... | [
[
5.390488003382469,
0,
1.5270009730234086e-15
],
[
-2.695244001691234,
4.6682990031094755,
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],
[
0,
0,
8.930582
]
] | [
65,
65,
65,
65,
43,
43,
43,
43,
43,
43,
43,
43
] | [
1,
1,
1
] | -0.158839 | 0 | 0 | 194 | 194 | [
"Tb",
"Tc"
] |
mp-767692 | mp-767692 | Li2VF6 | # generated using pymatgen
data_Li2VF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39654252
_cell_length_b 5.39654252
_cell_length_c 9.94546386
_cell_angle_alpha 88.12654144
_cell_angle_beta 88.12654144
_cell_angle_gamma 61.27650003
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2VF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.28639201
_cell_length_b 5.50032800
_cell_length_c 9.94546386
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.17755856
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8056251426132457,
2.4057467045351273,
0.563333502793578
],
[
6.065502660475467,
4.646790970958998,
8.538443563204774
],
[
6.98802139014148,
3.090395751832791,
3.5657116332047742
],
[
3.457226773612627,
1.3064197958777428,
5.536065432793579
],
[
... | [
[
5.393657891895035,
0,
0.17642481505260713
],
[
2.5891040283288294,
4.731604990412135,
0.17642481505260713
],
[
0,
0,
9.94546386
]
] | [
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3,
3,
3,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.083405 | 2.1063 | 0.067695 | 9 | 9 | [
"F",
"Li",
"V"
] |
mp-1219830 | mp-1219830 | Pr3MgAl2 | # generated using pymatgen
data_Pr3MgAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74122000
_cell_length_b 3.74122000
_cell_length_c 11.84662400
_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_Pr3MgAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74122000
_cell_length_b 3.74122000
_cell_length_c 11.84662400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.8706099999999999,
1.87061,
2.11722864128
],
[
1.8706099999999999,
1.87061,
5.923312
],
[
1.8706099999999999,
1.87061,
9.72939535872
],
[
0,
0,
0
],
[
0,
0,
3.9501619998080004
],
[
0,
0,
7.896462000192
]
] | [
[
3.74122,
0,
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],
[
-2.2908365489530307e-16,
3.74122,
2.2908365489530307e-16
],
[
0,
0,
11.846624
]
] | [
59,
59,
59,
12,
13,
13
] | [
1,
1,
1
] | -0.262569 | 0 | 0.032658 | 123 | 123 | [
"Al",
"Mg",
"Pr"
] |
mp-1218465 | mp-1218465 | SrCa3(RuO3)4 | # generated using pymatgen
data_SrCa3(RuO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79295000
_cell_length_b 5.47316900
_cell_length_c 5.60954956
_cell_angle_alpha 89.91930960
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_SrCa3(RuO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47316900
_cell_length_b 7.79295000
_cell_length_c 5.60954956
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.08069040
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.68774932575342,
3.0521248411359894,
3.8964750000000006
],
[
0.06498174379123474,
0.28285564651290884,
3.896475
],
[
2.8022666122172324,
2.5095809648184524,
7.79295
],
[
5.42408286074395,
5.326194710777583,
6.578056732866602e-16
],
[
0.005701974... | [
[
5.473169000000001,
0,
3.351349448521261e-16
],
[
0.007899999826168591,
5.609543997162241,
3.4348584566562214e-16
],
[
0,
0,
7.79295
]
] | [
38,
20,
20,
20,
44,
44,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.210889 | 0 | 0.00693 | 6 | 6 | [
"Ca",
"O",
"Ru",
"Sr"
] |
mp-18450 | mp-18450 | Lu(FeGe)6 | # generated using pymatgen
data_Lu(FeGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09794759
_cell_length_b 5.09794759
_cell_length_c 8.13381700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999466
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Lu(FeGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09794759
_cell_length_b 5.09794759
_cell_length_c 8.13381700
_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
],
[
1.2744870003690256,
2.2074760006593652,
6.105373181272001
],
[
2.5489740007380512,
2.362550392362097e-17,
6.105373181272001
],
[
-1.2744870003690256,
2.2074760006593652,
6.105373181272
],
[
1.2744870003690256,
2.2074760006593652,... | [
[
5.0979480014761025,
0,
1.444131135027482e-15
],
[
-2.5489740007380512,
4.4149520013187304,
3.121592599157232e-16
],
[
0,
0,
8.133817
]
] | [
71,
26,
26,
26,
26,
26,
26,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.276873 | 0 | 0 | 191 | 191 | [
"Fe",
"Ge",
"Lu"
] |
mp-625136 | mp-625136 | CsHO | # generated using pymatgen
data_CsHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44572016
_cell_length_b 6.44572016
_cell_length_c 4.54656100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 139.24350602
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CsHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48900800
_cell_length_b 12.08462001
_cell_length_c 4.54656100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
3.6188812070525747,
3.3686197898760004,
3.296477717913051
],
[
0.5891789136148944,
1.095339289876,
1.5860972586621707
],
[
2.3086680240017934,
2.806305671957,
-0.2306775992207363
],
[
1.8993920966656752,
0.5330251719569999,
5.113252575795958
],
[
... | [
[
4.208060120667469,
0,
-1.5631451834247783
],
[
7.311427722236457e-16,
4.546561,
2.7839656878890945e-16
],
[
0,
0,
6.44572016
]
] | [
55,
55,
1,
1,
8,
8
] | [
1,
1,
1
] | -1.492687 | 3.4373 | 0 | 36 | 36 | [
"Cs",
"H",
"O"
] |
mp-989520 | mp-989520 | Rb2NaBiCl6 | # generated using pymatgen
data_Rb2NaBiCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74426599
_cell_length_b 7.74426599
_cell_length_c 7.74426599
_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_Rb2NaBiCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.95204599
_cell_length_b 10.95204599
_cell_length_c 10.95204599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.2355770270012796,
1.5807916756574707,
3.872132995
],
[
6.706731081003845,
4.742375026972404,
11.616398984999996
],
[
4.471154054002564,
3.161583351314937,
7.744265989999999
],
[
0,
0,
0
],
[
3.3433680400371717,
4.756513627719485,
5.7908... | [
[
6.706731081003846,
0,
3.872132994999999
],
[
2.2355770270012805,
6.323166702629871,
3.8721329949999985
],
[
0,
0,
7.744265989999999
]
] | [
37,
37,
11,
83,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.931809 | 3.797 | 0 | 225 | 225 | [
"Bi",
"Cl",
"Na",
"Rb"
] |
mp-755209 | mp-755209 | MnOF | # generated using pymatgen
data_MnOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70325497
_cell_length_b 5.70324296
_cell_length_c 5.70325665
_cell_angle_alpha 115.56810891
_cell_angle_beta 66.21292606
_cell_angle_gamma 80.49805932
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MnOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23019619
_cell_length_b 7.36986440
_cell_length_c 3.04046950
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn... | [
[
2.358323298704527,
2.3789888450114414,
-0.8910413098213052
],
[
2.1406002459822235,
4.75789204779474,
2.2980283842654035
],
[
-0.424419198284812,
4.7579015635978665,
0.6817473931708425
],
[
-0.21405613300824494,
2.3789460238973694,
3.191348931753224
],... | [
[
5.1447408454797,
0,
-2.4614268003827333
],
[
-3.00046811072918,
4.7579015635978665,
-0.941485439980267
],
[
0,
0,
5.70325665
]
] | [
25,
25,
25,
25,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.366474 | 0.0335 | 0.020603 | 65 | 65 | [
"F",
"Mn",
"O"
] |
mp-559554 | mp-559554 | Li2TeO3 | # generated using pymatgen
data_Li2TeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47641043
_cell_length_b 5.47641043
_cell_length_c 13.68186801
_cell_angle_alpha 87.85946414
_cell_angle_beta 87.85946414
_cell_angle_gamma 123.48849711
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li2TeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18515400
_cell_length_b 9.64771801
_cell_length_c 13.68186801
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.52519607
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.6379148401126367,
3.307662232419444,
13.039981802686546
],
[
1.053419588567703,
1.5161967711207143,
12.835433992825354
],
[
6.7000661660671,
3.3076622324194442,
1.4600774467582243
],
[
4.115570914522166,
1.5161967711207143,
1.2555296368970317
],
[
... | [
[
5.168990503089869,
0,
0.40909561972238473
],
[
2.584495251544934,
4.823859003540159,
0.2045478098611929
],
[
0,
0,
13.68186801
]
] | [
3,
3,
3,
3,
52,
52,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.018644 | 4.0144 | 0.002723 | 12 | 12 | [
"Li",
"O",
"Te"
] |
mp-9698 | mp-9698 | Rb6AlSb3 | # generated using pymatgen
data_Rb6AlSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33232500
_cell_length_b 10.91245500
_cell_length_c 12.54157959
_cell_angle_alpha 79.15837052
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Rb6AlSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.91245500
_cell_length_b 6.33232500
_cell_length_c 12.54157959
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.84162948
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.58308125,
9.395372799331128,
2.238221867279449
],
[
4.74924375,
1.3223041058541376,
8.250779859865311
],
[
1.58308125,
9.267457325467742,
10.480802617273156
],
[
4.74924375,
1.4502195797175228,
0.008199109871605029
],
[
1.5830812500000002,
... | [
[
6.332325,
0,
3.877430771205382e-16
],
[
-6.562684358115323e-16,
10.717676905185265,
-2.052577862855239
],
[
0,
0,
12.54157959
]
] | [
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
13,
13,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.447885 | 0.2825 | 0 | 11 | 11 | [
"Al",
"Rb",
"Sb"
] |
mp-1247201 | mp-1247201 | AlInN2 | # generated using pymatgen
data_AlInN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76307900
_cell_length_b 6.70041300
_cell_length_c 5.41111800
_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_AlInN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41111800
_cell_length_b 5.76307900
_cell_length_c 6.70041300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.024452842241999794,
3.320161679611,
2.508694930917
],
[
2.7300118422420003,
2.4429173203890002,
4.1917180690830005
],
[
2.730011842242,
5.324456820389001,
5.858901430917
],
[
0.02445284224199997,
0.438622179611,
0.8415115690830001
],
[
0.010638... | [
[
5.411118,
0,
3.313354169254314e-16
],
[
-3.528868125291665e-16,
5.763079,
3.528868125291665e-16
],
[
0,
0,
6.700413
]
] | [
13,
13,
13,
13,
49,
49,
49,
49,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.814201 | 1.5194 | 0.017421 | 33 | 33 | [
"Al",
"In",
"N"
] |
mvc-9561 | mvc-9561 | MgTi2O4 | # generated using pymatgen
data_MgTi2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12445876
_cell_length_b 6.12445876
_cell_length_c 6.12445906
_cell_angle_alpha 57.94317447
_cell_angle_beta 57.94317447
_cell_angle_gamma 57.94317757
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgTi2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93307993
_cell_length_b 5.93307993
_cell_length_c 15.23077987
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
6.969047733500791,
4.8537753883704555,
5.786164659178511
],
[
4.407767924994308,
3.0699051420098367,
4.287785733481903
],
[
1.7165094680105493,
1.1955078697027723,
3.024168992536572
],
[
1.8186288796375902,
3.004237263878952,
6.0204810457960996
],
[
... | [
[
5.190614205656839,
0,
2.8738407694321646
],
[
1.7997401278524892,
4.868614926666935,
2.8738407694321646
],
[
0,
0,
6.12445906
]
] | [
12,
12,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.196224 | 0 | 0.041031 | 160 | 160 | [
"Mg",
"O",
"Ti"
] |
mp-1105133 | mp-1105133 | Ho3Si2(SnRh3)3 | # generated using pymatgen
data_Ho3Si2(SnRh3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.81887595
_cell_length_b 9.81887595
_cell_length_c 3.50368300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999969
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Ho3Si2(SnRh3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.81887595
_cell_length_b 9.81887595
_cell_length_c 3.50368300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
1.751841500000002,
5.1013403430474655,
2.9452601834851446
],
[
1.7518415,
3.531464783248846e-16,
3.928355527827899
],
[
1.7518415000000014,
3.4020556928232124,
7.854698167679158
],
[
1.7518415000000023,
5.668930690580454,
-3.067186651468478e-8
],
[
... | [
[
3.503683,
0,
2.145387085588498e-16
],
[
3.2555835897513985e-15,
8.50339603587068,
-4.909438021007799
],
[
0,
0,
9.81887595
]
] | [
67,
67,
67,
14,
14,
50,
50,
50,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.891248 | 0 | 0 | 189 | 189 | [
"Ho",
"Rh",
"Si",
"Sn"
] |
mp-1188848 | mp-1188848 | Sm(Tl3Te2)3 | # generated using pymatgen
data_Sm(Tl3Te2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.04575400
_cell_length_b 9.04575400
_cell_length_c 9.31461195
_cell_angle_alpha 119.04968946
_cell_angle_beta 119.04968946
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Sm(Tl3Te2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.04575400
_cell_length_b 9.04575400
_cell_length_c 13.54240200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
2.7340495779830043,
3.761018295070874,
4.922283748742226
],
[
-1.9242434522900733,
6.005887372996188,
-0.5707912173050981
],
[
1.2159809651446976,
3.897926883048045,
-0.7043575238773986
],
[
4.090514582544278,
0.02253602162406498... | [
[
7.907788467644927,
0,
-4.39232819578614
],
[
-2.439689311678919,
7.522036590141748,
-4.392328201257777
],
[
0,
0,
9.314611947264185
]
] | [
62,
81,
81,
81,
81,
81,
81,
81,
81,
81,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.647835 | 0.9094 | 0.002751 | 87 | 87 | [
"Sm",
"Te",
"Tl"
] |
mp-30817 | mp-30817 | LiAl2Pd | # generated using pymatgen
data_LiAl2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31946360
_cell_length_b 4.31946360
_cell_length_c 4.31946360
_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_LiAl2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10864401
_cell_length_b 6.10864401
_cell_length_c 6.10864401
_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
],
[
3.7407652083221845,
2.6451204456313255,
6.479195399999999
],
[
1.246921736107395,
0.8817068152104423,
2.1597318
],
[
2.4938434722147895,
1.7634136304208836,
4.319463599999999
]
] | [
[
3.740765208322185,
0,
2.1597317999999994
],
[
1.2469217361073943,
3.5268272608417672,
2.1597317999999994
],
[
0,
0,
4.3194636
]
] | [
3,
13,
13,
46
] | [
1,
1,
1
] | -0.640417 | 0 | 0 | 225 | 225 | [
"Li",
"Al",
"Pd"
] |
mp-574169 | mp-574169 | TiGeTe6 | # generated using pymatgen
data_TiGeTe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72740339
_cell_length_b 7.72740339
_cell_length_c 17.82728717
_cell_angle_alpha 75.53262380
_cell_angle_beta 75.53262380
_cell_angle_gamma 29.49079998
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiGeTe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.94582399
_cell_length_b 3.93362400
_cell_length_c 17.82728717
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.97138888
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.307671736872089,
5.807290394668856,
14.470132182796737
],
[
1.4182847467910655,
1.5641448431027598,
4.9796628674776775
],
[
1.1553002066507303,
0.27507247733268636,
7.314154240284041
],
[
4.570656277012424,
7.096362760438928,
12.135640809990376
],
... | [
[
3.908899410140376,
0,
0.4403443618619287
],
[
1.8170570735227776,
7.371435237771611,
1.4397948738217254
],
[
0,
0,
17.56965581459076
]
] | [
22,
22,
32,
32,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.620539 | 0.4316 | 0 | 12 | 12 | [
"Ge",
"Te",
"Ti"
] |
mp-697084 | mp-697084 | HPbIO | # generated using pymatgen
data_HPbIO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25988600
_cell_length_b 7.94516100
_cell_length_c 10.64273300
_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_HPbIO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25988600
_cell_length_b 7.94516100
_cell_length_c 10.64273300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0649714999999995,
6.444661729022999,
1.1644852739280005
],
[
1.0649714999999997,
2.472081229023,
4.156881226072
],
[
3.1949145,
1.500499270977,
9.478247726072
],
[
3.1949144999999994,
5.473079770977,
6.485851773928
],
[
1.0649714999999997,
... | [
[
4.259886,
0,
2.6084278773163106e-16
],
[
-4.865007993680191e-16,
7.945161,
4.865007993680191e-16
],
[
0,
0,
10.642733
]
] | [
1,
1,
1,
1,
82,
82,
82,
82,
53,
53,
53,
53,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.215645 | 2.7174 | 0 | 62 | 62 | [
"H",
"I",
"O",
"Pb"
] |
mp-1076974 | mp-1076974 | Th2Tl | # generated using pymatgen
data_Th2Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36770598
_cell_length_b 6.36770598
_cell_length_c 6.36770598
_cell_angle_alpha 103.11897479
_cell_angle_beta 103.11897479
_cell_angle_gamma 123.09660361
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Th2Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91762800
_cell_length_b 7.91762800
_cell_length_c 6.06737600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
6.6681880921933985,
4.5131334477116,
6.797108387184283
],
[
1.3336408192007967,
1.085475002068767,
3.906505803816696
],
[
4.817410408615089,
2.799304224890183,
3.8449807043146764
],
[
3.1844185027791054,
2.799304224890183,
6.858633486686302
],
[
... | [
[
5.334552606972466,
0,
2.890605473662711
],
[
2.66727630442173,
5.598608449780367,
1.4453027373382683
],
[
0,
0,
6.36770598
]
] | [
90,
90,
90,
90,
81,
81
] | [
1,
1,
1
] | -0.066502 | 0 | 0.036834 | 140 | 140 | [
"Th",
"Tl"
] |
mp-1188711 | mp-1188711 | UVS3 | # generated using pymatgen
data_UVS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08649800
_cell_length_b 6.98295000
_cell_length_c 8.96812200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UV... | # generated using pymatgen
data_UVS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08649800
_cell_length_b 6.98295000
_cell_length_c 8.96812200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UV... | [
[
3.37809768747,
2.69831662425,
6.7260915
],
[
2.7084003125299994,
4.28463337575,
2.2420305000000003
],
[
0.33484868746999996,
0.79315837575,
2.2420305
],
[
5.75164931253,
6.18979162425,
6.7260915
],
[
-2.1379118415265024e-16,
3.491475,
2.1... | [
[
6.086498,
0,
3.726905146858383e-16
],
[
-4.275823683053005e-16,
6.98295,
4.275823683053005e-16
],
[
0,
0,
8.968122
]
] | [
92,
92,
92,
92,
23,
23,
23,
23,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.518968 | 0 | 0.033861 | 62 | 62 | [
"S",
"U",
"V"
] |
mp-1209072 | mp-1209072 | SbSeBr | # generated using pymatgen
data_SbSeBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08236800
_cell_length_b 8.70037700
_cell_length_c 10.86673600
_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_SbSeBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08236800
_cell_length_b 8.70037700
_cell_length_c 10.86673600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0205919999999997,
5.281355048801999,
6.864408463839999
],
[
3.061776,
3.419021951198,
4.00232753616
],
[
3.0617759999999996,
7.769210451198,
1.4310404638400007
],
[
1.020592,
0.9311665488019999,
9.43569553616
],
[
1.0205919999999995,
7.1807... | [
[
4.082368,
0,
2.499729452070791e-16
],
[
-5.3274444222126255e-16,
8.700377,
5.3274444222126255e-16
],
[
0,
0,
10.866736
]
] | [
51,
51,
51,
51,
34,
34,
34,
34,
35,
35,
35,
35
] | [
1,
1,
1
] | -0.776333 | 1.4378 | 0 | 62 | 62 | [
"Br",
"Sb",
"Se"
] |
mp-1206890 | mp-1206890 | Pu2TeO2 | # generated using pymatgen
data_Pu2TeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87685031
_cell_length_b 6.87685031
_cell_length_c 6.87685031
_cell_angle_alpha 146.31916360
_cell_angle_beta 146.31916360
_cell_angle_gamma 48.37294052
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Pu2TeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98454400
_cell_length_b 3.98454400
_cell_length_c 12.54635800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1855912281836698,
1.2996812949495347,
3.9168794601754713
],
[
2.278669376908357,
2.4979469281998647,
0.6512698943108375
],
[
0,
0,
0
],
[
2.7728992980430918,
0.9494070557873499,
2.2840746771506835
],
[
0.6913613070489337,
2.84822116736205,
... | [
[
3.8136682935401716,
0,
-1.1543504779417868
],
[
-0.34940768844814546,
3.7976282231494,
-1.1543504775719067
],
[
0,
0,
6.87685031
]
] | [
94,
94,
52,
8,
8
] | [
1,
1,
1
] | -2.891436 | 0 | 0 | 139 | 139 | [
"O",
"Pu",
"Te"
] |
mp-28490 | mp-28490 | Tl3BSe3 | # generated using pymatgen
data_Tl3BSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.47129700
_cell_length_b 5.86516100
_cell_length_c 6.91939659
_cell_angle_alpha 82.48325819
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tl3BSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86516100
_cell_length_b 10.47129700
_cell_length_c 6.91939659
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.51674181
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0442893278386547,
4.5626737699147455,
9.954370952298
],
[
3.915704672905054,
2.297262226372754,
4.7187224522980005
],
[
3.915704672905054,
2.2972622263727542,
0.5169260477020006
],
[
1.0442893278386547,
4.562673769914746,
5.752574547702
],
[
3.... | [
[
5.8651610000000005,
0,
3.591375322566945e-16
],
[
-0.9051669992562915,
6.859935996287501,
4.2369084429873055e-16
],
[
0,
0,
10.471297
]
] | [
81,
81,
81,
81,
81,
81,
5,
5,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.520621 | 1.6664 | 0 | 11 | 11 | [
"B",
"Se",
"Tl"
] |
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