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-997012 | mp-997012 | CuPdO2 | # generated using pymatgen
data_CuPdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26444000
_cell_length_b 4.29629100
_cell_length_c 5.29134700
_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_CuPdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26444000
_cell_length_b 4.29629100
_cell_length_c 5.29134700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.3153597553388952e-16,
2.1481455,
1.3153597553388952e-16
],
[
0,
0,
2.6456735
],
[
2.13222,
2.1481455,
2.6456735000000005
],
[
2.13222,
0,
1.3056081990389847e-16
],
[
3.2774225686799996,
1.07407275,
1.3228367500000002
],
[
0.987... | [
[
4.26444,
0,
2.6112163980779694e-16
],
[
-2.6307195106777904e-16,
4.296291,
2.6307195106777904e-16
],
[
0,
0,
5.291347
]
] | [
29,
29,
46,
46,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.884184 | 0 | 0 | 53 | 53 | [
"Cu",
"Pd",
"O"
] |
mp-1227696 | mp-1227696 | BaSr2ScInO6 | # generated using pymatgen
data_BaSr2ScInO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.82990427
_cell_length_b 10.82990427
_cell_length_c 10.82990427
_cell_angle_alpha 157.86093517
_cell_angle_beta 157.86093517
_cell_angle_gamma 31.51056500
_symmetry_Int_Tables_number 1
_chemical_formula_str... | # generated using pymatgen
data_BaSr2ScInO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15868600
_cell_length_b 4.15868600
_cell_length_c 20.84605400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.2516243943291838,
1.3004832831054896,
6.397588452570812
],
[
1.9571691282844692,
2.0335699312638007,
10.003929830363841
],
[
2.678096332600979,
2.782639525782278,
2.858993333743966
],
[
3.534290363554005,
3.6722562745401053,
7.235367803914687
],
[
... | [
[
4.081313234452199,
0,
-0.7984682419076093
],
[
-0.1562123512615514,
4.078322623160307,
-0.7984682421874135
],
[
0,
0,
10.82990427
]
] | [
56,
38,
38,
21,
49,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.988638 | 1.676 | 0.035473 | 107 | 107 | [
"Ba",
"In",
"O",
"Sc",
"Sr"
] |
mp-866009 | mp-866009 | DyZrRu2 | # generated using pymatgen
data_DyZrRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71905530
_cell_length_b 4.71905530
_cell_length_c 4.71905530
_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_DyZrRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67375201
_cell_length_b 6.67375201
_cell_length_c 6.67375201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7245478477757294,
1.9265462588294309,
4.719055299999999
],
[
0,
0,
0
],
[
4.086821771663595,
2.889819388244147,
7.078582949999999
],
[
1.3622739238878645,
0.963273129414715,
2.3595276499999995
]
] | [
[
4.086821771663596,
0,
2.3595276499999995
],
[
1.3622739238878638,
3.8530925176588635,
2.35952765
],
[
0,
0,
4.719055299999999
]
] | [
66,
40,
44,
44
] | [
1,
1,
1
] | -0.497251 | 0 | 0.001464 | 225 | 225 | [
"Dy",
"Ru",
"Zr"
] |
mp-1079489 | mp-1079489 | Zr2InAu2 | # generated using pymatgen
data_Zr2InAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64674300
_cell_length_b 7.64674300
_cell_length_c 3.60755600
_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_Zr2InAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64674300
_cell_length_b 7.64674300
_cell_length_c 3.60755600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-7.981601215690699e-17,
1.303494398752,
2.519877101248
],
[
3.6075559999999998,
6.343248601248,
5.126865898752
],
[
-3.139299956282177e-16,
5.1268658987519995,
1.3034943987520002
],
[
-1.5429797131440367e-16,
2.519877101248,
6.343248601248
],
[
1... | [
[
3.607556,
0,
2.2089909540724147e-16
],
[
-4.682279669426214e-16,
7.646743,
4.682279669426214e-16
],
[
0,
0,
7.646743
]
] | [
40,
40,
40,
40,
49,
49,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.467589 | 0 | 0.044373 | 127 | 127 | [
"Au",
"In",
"Zr"
] |
mp-1008601 | mp-1008601 | ZrAg2 | # generated using pymatgen
data_ZrAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18967576
_cell_length_b 5.18967576
_cell_length_c 5.18967576
_cell_angle_alpha 139.61864978
_cell_angle_beta 139.61864978
_cell_angle_gamma 58.43278475
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58238600
_cell_length_b 3.58238600
_cell_length_c 9.05891600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
0,
0,
0
],
[
1.951937907719323,
2.2364540846949845,
0.11820169237021717
],
[
0.9556131886340911,
1.0949042029755112,
2.598585578505945
]
] | [
[
3.362245541107533,
0,
-1.2364442446071429
],
[
-0.45469444475411924,
3.3313582876704957,
-1.236444244516695
],
[
0,
0,
5.18967576
]
] | [
40,
47,
47
] | [
1,
1,
1
] | -0.047648 | 0 | 0.033223 | 139 | 139 | [
"Zr",
"Ag"
] |
mp-676851 | mp-676851 | KNO3 | # generated using pymatgen
data_KNO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64186479
_cell_length_b 4.64186479
_cell_length_c 4.64186514
_cell_angle_alpha 74.26838355
_cell_angle_beta 74.26838355
_cell_angle_gamma 74.26839020
_symmetry_Int_Tables_number 1
_chemical_formula_structural KN... | # generated using pymatgen
data_KNO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60443790
_cell_length_b 5.60443790
_cell_length_c 9.98463906
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
2.710505227317901,
2.1825844058738966,
3.579488931138263
],
[
0,
0,
0
],
[
0.2157616721822255,
0.988265488642077,
3.875890799083261
],
[
4.4094662019093915,
4.365168811747794,
3.283087063193266
],
[
1.7488019189757331,
3.376903323105717,
... | [
[
4.467991116204255,
0,
1.2585563611382633
],
[
0.9530193384315476,
4.365168811747794,
1.2585563611382635
],
[
0,
0,
4.64186514
]
] | [
19,
7,
8,
8,
8
] | [
1,
1,
1
] | -1.415635 | 3.048 | 0.011055 | 155 | 155 | [
"K",
"N",
"O"
] |
mp-1223109 | mp-1223109 | La4Fe(CoO4)3 | # generated using pymatgen
data_La4Fe(CoO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46941700
_cell_length_b 5.54494140
_cell_length_c 7.88373830
_cell_angle_alpha 90.44726059
_cell_angle_beta 91.43887247
_cell_angle_gamma 90.18971390
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_La4Fe(CoO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46941700
_cell_length_b 5.54494140
_cell_length_c 7.88373830
_cell_angle_alpha 90.44726059
_cell_angle_beta 91.43887247
_cell_angle_gamma 90.18971390
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.7606000832582165,
0.004807288134398732,
5.876966446090576
],
[
5.456065757860636,
2.759383389144872,
1.8093305865623668
],
[
2.726545341735144,
5.539931044505431,
1.9127167970868568
],
[
0.031079667132723695,
2.7853549434949567,
5.980352656615066
],
... | [
[
5.467692403272761,
0,
-0.13733937193076048
],
[
0.019453021720598564,
5.544738332639829,
0.043284315108195665
],
[
0,
0,
7.8837383
]
] | [
57,
57,
57,
57,
26,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.652019 | 0.0376 | 0.014922 | 2 | 2 | [
"Co",
"Fe",
"La",
"O"
] |
mp-27888 | mp-27888 | Zr3GeO8 | # generated using pymatgen
data_Zr3GeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41236974
_cell_length_b 6.41236974
_cell_length_c 6.41236974
_cell_angle_alpha 133.40036990
_cell_angle_beta 133.40036990
_cell_angle_gamma 68.02608705
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Zr3GeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07273000
_cell_length_b 5.07273000
_cell_length_c 10.63055800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2782479063026106,
1.144550223584091,
1.199704372507978
],
[
0.5166697384452954,
3.433650670752273,
1.1997043719843807
],
[
1.897458822373953,
2.2891004471681815,
-2.0064804977538206
],
[
0,
0,
0
],
[
3.3207540697895883,
4.006168427191718,
... | [
[
4.659036990231268,
0,
-2.006480497230224
],
[
-0.8641193454833622,
4.578200894336365,
-2.006480498277418
],
[
0,
0,
6.41236974
]
] | [
40,
40,
40,
32,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.385544 | 3.9783 | 0.003475 | 121 | 121 | [
"Zr",
"Ge",
"O"
] |
mp-1223517 | mp-1223517 | KBa(FeAs)4 | # generated using pymatgen
data_KBa(FeAs)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13170472
_cell_length_b 7.13170472
_cell_length_c 5.47902700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 134.81163920
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_KBa(FeAs)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48002400
_cell_length_b 13.16868201
_cell_length_c 5.47902700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
2.7395135000000006,
2.5297140133826757,
6.078987864467058
],
[
1.3695266308660006,
2.529714013382675,
2.5131355044670562
],
[
4.109500369134,
1.2430821196541958e-16,
3.56585236
],
[
1.3695266308660001,
1.2430821196541958e-16,
... | [
[
5.479027,
0,
3.3549364389959627e-16
],
[
8.136180804250133e-16,
5.059428026765351,
-2.1054337110658863
],
[
0,
0,
7.13170472
]
] | [
19,
56,
26,
26,
26,
26,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.412046 | 0 | 0.013251 | 65 | 65 | [
"As",
"Ba",
"Fe",
"K"
] |
mp-754806 | mp-754806 | Ni5O6 | # generated using pymatgen
data_Ni5O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09762773
_cell_length_b 5.09762773
_cell_length_c 5.20180964
_cell_angle_alpha 79.09548468
_cell_angle_beta 79.09548468
_cell_angle_gamma 118.17569021
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ni5O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23754000
_cell_length_b 8.74708000
_cell_length_c 5.20180964
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.60703881
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
-0.04640761388046341,
2.812446724940428,
4.23747698714202
],
[
-1.3389021494480324,
3.531979201199827,
1.6365721671420197
],
[
3.7074644894354196,
0.7226638935771548,
1.6365721671420195
],
[
2.41496995386785,
1.4421963698365534,
... | [
[
5.005583982743357,
0,
-0.96433265285798
],
[
-2.637021642755969,
4.2546430947769815,
-0.96433265285798
],
[
0,
0,
5.20180964
]
] | [
28,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.068339 | 0 | 0.040715 | 12 | 12 | [
"Ni",
"O"
] |
mp-31167 | mp-31167 | Er5Si3 | # generated using pymatgen
data_Er5Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.35733352
_cell_length_b 8.35733352
_cell_length_c 6.28230800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999622
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Er5Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.35733352
_cell_length_b 8.35733352
_cell_length_c 6.28230800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5705769999999992,
3.6321604408650926e-16,
6.330471208061999
],
[
4.7117309999999994,
4.0250905491952604e-17,
2.026862311938
],
[
4.711731,
1.7553143189711073,
7.343902248226867
],
[
1.570577,
1.7553143189711073,
1.0134310401648678
],
[
1.570577... | [
[
6.282308,
0,
3.846804191728905e-16
],
[
2.7709891592170128e-15,
7.23766341190025,
-4.178667237493584
],
[
0,
0,
8.35733352
]
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.672258 | 0 | 0 | 193 | 193 | [
"Er",
"Si"
] |
mp-1104210 | mp-1104210 | Ho3Ga9Pd2 | # generated using pymatgen
data_Ho3Ga9Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.17666706
_cell_length_b 8.17666706
_cell_length_c 8.17666706
_cell_angle_alpha 149.49923982
_cell_angle_beta 109.12994550
_cell_angle_gamma 79.08607114
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ho3Ga9Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30154200
_cell_length_b 9.48132600
_cell_length_c 12.61081800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.8243900832781614,
3.789179929181078,
5.993862054399373
],
[
2.0294274961822216,
6.061422300593379,
8.909674839498924
],
[
3.6193526703741017,
1.5169375577687767,
3.0780492692998216
],
[
2.8836913703962934,
6.966414878159269,
5.776353138375901
],
[
... | [
[
4.150065687857944,
0,
1.1314673461792117
],
[
1.4987144786983788,
7.578359858362156,
2.6795897034049845
],
[
0,
0,
8.17666705921455
]
] | [
67,
67,
67,
31,
31,
31,
31,
31,
31,
31,
31,
31,
46,
46
] | [
1,
1,
1
] | -0.647112 | 0 | 0.001255 | 71 | 71 | [
"Ga",
"Ho",
"Pd"
] |
mp-11345 | mp-11345 | ZrP | # generated using pymatgen
data_ZrP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70740396
_cell_length_b 3.70740396
_cell_length_c 12.63453500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999929
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | # generated using pymatgen
data_ZrP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70740396
_cell_length_b 3.70740396
_cell_length_c 12.63453500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
1.853701999893274,
1.0702353333218797,
7.7785272799600005
],
[
3.809025687533923e-16,
2.1404706666437603,
1.461259779959999
],
[
3.809025687533923e-16,
2.1404706666437603,
4.856007720040001
],
[
1.853701999893274,
1.0702353333218797,
11.17327522004
],
... | [
[
3.707403999786547,
0,
1.0502220785043193e-15
],
[
-1.853701999893273,
3.21070599996564,
2.2701301963801107e-16
],
[
0,
0,
12.634535
]
] | [
40,
40,
40,
40,
15,
15,
15,
15
] | [
1,
1,
1
] | -1.374097 | 0 | 0 | 194 | 194 | [
"Zr",
"P"
] |
mp-1215225 | mp-1215225 | ZrTaCN | # generated using pymatgen
data_ZrTaCN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61471463
_cell_length_b 5.61471463
_cell_length_c 5.61471476
_cell_angle_alpha 33.26857369
_cell_angle_beta 33.26857369
_cell_angle_gamma 33.26856768
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrTaCN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21455630
_cell_length_b 3.21455630
_cell_length_c 15.89732899
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1353180729485095,
0.6945149622353025,
1.8146738965239262
],
[
3.345892045382754,
2.046802691608163,
5.645056728955038
],
[
0.024282169837140457,
0.01485427799421428,
5.533439529882894
],
[
2.2183871203068932,
1.3570673133757991,
3.8042313230912335
]
... | [
[
3.080032007998731,
0,
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],
[
1.4025542643181341,
2.7421594968089864,
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],
[
0,
0,
5.61471476
]
] | [
40,
73,
6,
7
] | [
1,
1,
1
] | -1.144614 | 0 | 0.073596 | 160 | 160 | [
"C",
"N",
"Ta",
"Zr"
] |
mp-1891 | mp-1891 | SmAl4 | # generated using pymatgen
data_SmAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45074238
_cell_length_b 6.45074238
_cell_length_c 6.45074238
_cell_angle_alpha 141.71116976
_cell_angle_beta 141.71116976
_cell_angle_gamma 55.26411277
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23104600
_cell_length_b 4.23104600
_cell_length_c 11.42999600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.3709102384326364,
1.5474001522014693,
3.94904943767323
],
[
0.6379906284892644,
2.975937396855982,
1.8377983192068763
],
[
2.8773621309808504,
0.9919791322853271,
1.8377983190793612
],
[
2.1444425210374782,
2.4205163769398395,
... | [
[
3.997047882226644,
0,
-1.3875728709843962
],
[
-0.48169512275652876,
3.967916529141309,
-1.3875728707293666
],
[
0,
0,
6.45074238
]
] | [
62,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.284238 | 0 | 0.069758 | 139 | 139 | [
"Sm",
"Al"
] |
mp-1078367 | mp-1078367 | InNi2SbO6 | # generated using pymatgen
data_InNi2SbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28642894
_cell_length_b 5.28634413
_cell_length_c 5.64426112
_cell_angle_alpha 62.06167628
_cell_angle_beta 62.05260244
_cell_angle_gamma 59.99856683
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_InNi2SbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28635048
_cell_length_b 5.28635048
_cell_length_c 14.24000333
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.297010403106559,
3.462451102385192,
3.1798878127153714
],
[
4.660352438997526,
0.007087674619054272,
2.4951079983008366
],
[
6.122867935391771,
2.2093929475786016,
5.379005072393275
],
[
2.7398738825407585,
1.3252643848586343,
6.117181619820989
],
... | [
[
4.670753424224321,
0,
2.4756280646120468
],
[
2.990797640572341,
4.358963480352839,
0.001053984170312642
],
[
0,
0,
5.642360299975523
]
] | [
49,
28,
28,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.680866 | 0 | 0 | 146 | 146 | [
"In",
"Ni",
"O",
"Sb"
] |
mp-616564 | mp-616564 | RbPbIO6 | # generated using pymatgen
data_RbPbIO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55962656
_cell_length_b 5.55962656
_cell_length_c 12.43273900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000668
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_RbPbIO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55962656
_cell_length_b 5.55962656
_cell_length_c 12.43273900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
0,
0,
6.2163695
],
[
-3.0183124887840994e-15,
3.209851999040738,
9.32455425
],
[
2.779812999327349,
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3.10818475
],
[
2.779812999327349,
1.604925999520369,
9.32455425
],
[
-3.0183124887840994e-15,
... | [
[
5.559625998654701,
0,
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],
[
-2.779812999327353,
4.814777998561107,
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],
[
0,
0,
12.432739
]
] | [
37,
37,
82,
82,
53,
53,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.248388 | 1.3957 | 0 | 182 | 182 | [
"I",
"O",
"Pb",
"Rb"
] |
mp-1105638 | mp-1105638 | Tm(BRh)4 | # generated using pymatgen
data_Tm(BRh)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32592900
_cell_length_b 5.32592900
_cell_length_c 7.44522200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tm(BRh)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32592900
_cell_length_b 5.32592900
_cell_length_c 7.44522200
_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
],
[
2.6629645,
2.6629645,
3.7226110000000006
],
[
4.428733652518,
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],
[
0.8971953474819999,
2.6629645,
1.1039626277160002
],
[
-1.0812217703321517e-16,
1.7657691525180002,
4.826573627716001
],
[
... | [
[
5.325929,
0,
3.261190951168032e-16
],
[
-3.261190951168032e-16,
5.325929,
3.261190951168032e-16
],
[
0,
0,
7.445222
]
] | [
69,
69,
5,
5,
5,
5,
5,
5,
5,
5,
45,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.578826 | 0 | 0.01455 | 137 | 137 | [
"B",
"Rh",
"Tm"
] |
mp-19317 | mp-19317 | Yb(FeO2)2 | # generated using pymatgen
data_Yb(FeO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.78858234
_cell_length_b 8.78858234
_cell_length_c 8.78858159
_cell_angle_alpha 22.75647913
_cell_angle_beta 22.75647913
_cell_angle_gamma 22.75648298
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Yb(FeO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46771164
_cell_length_b 3.46771164
_cell_length_c 25.67250488
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
3.93972070642675,
2.3360209191383263,
6.788534593334759
],
[
1.0907781608988012,
0.6467668121352417,
3.3683005844968896
],
[
4.370759001873539,
2.5916010858925014,
4.646624561390666
],
[
0.6597398654520114,
0.39118664538106596,
... | [
[
3.39955761904223,
0,
0.6841267939158251
],
[
1.6309412482833214,
2.982787731273568,
0.6841267939158251
],
[
0,
0,
8.78858159
]
] | [
70,
26,
26,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.212094 | 0 | 0.044322 | 166 | 166 | [
"Yb",
"Fe",
"O"
] |
mp-1225121 | mp-1225121 | EuSi2PdAu | # generated using pymatgen
data_EuSi2PdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90022102
_cell_length_b 5.90022102
_cell_length_c 5.90022102
_cell_angle_alpha 136.72047149
_cell_angle_beta 136.72047149
_cell_angle_gamma 62.86841999
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_EuSi2PdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35164600
_cell_length_b 4.35164600
_cell_length_c 10.06860400
_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
],
[
2.106864581144166,
2.469253272262796,
-0.5896595370724207
],
[
1.301424517848433,
1.5252744661714837,
3.280369787065383
],
[
2.8745449607794455,
0.9986319346085699,
1.345355124981707
],
[
0.5337441382131523,
2.9958958038257095,
... | [
[
4.044945372062593,
0,
-1.6047553850330682
],
[
-0.636656273069995,
3.99452773843428,
-1.6047553849739704
],
[
0,
0,
5.900221020000001
]
] | [
63,
14,
14,
46,
79
] | [
1,
1,
1
] | -0.650603 | 0 | 0.020439 | 119 | 119 | [
"Au",
"Eu",
"Pd",
"Si"
] |
mp-865968 | mp-865968 | CeAlAg2 | # generated using pymatgen
data_CeAlAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94769544
_cell_length_b 4.94769544
_cell_length_c 4.94769544
_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_CeAlAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99709799
_cell_length_b 6.99709799
_cell_length_c 6.99709799
_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
],
[
2.8565532941522838,
2.01988820511585,
4.9476954399999995
],
[
1.4282766470761437,
1.0099441025579246,
2.473847720000001
],
[
4.284829941228425,
3.029832307673775,
7.42154316
]
] | [
[
4.284829941228425,
0,
2.47384772
],
[
1.4282766470761419,
4.0397764102317,
2.47384772
],
[
0,
0,
4.9476954399999995
]
] | [
58,
13,
47,
47
] | [
1,
1,
1
] | -0.205682 | 0 | 0.053761 | 225 | 225 | [
"Ce",
"Al",
"Ag"
] |
mp-1219849 | mp-1219849 | Pr2Ga3Cu | # generated using pymatgen
data_Pr2Ga3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47621397
_cell_length_b 4.47621397
_cell_length_c 7.69897900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999953
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Pr2Ga3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47621397
_cell_length_b 4.47621397
_cell_length_c 7.69897900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.238107000899618,
1.2921716672050485,
2.0624794843100007
],
[
2.238107000899618,
1.2921716672050485,
5.683024445787001
],
[
-5.357275364732864e-16,
2.5843433344100974,
3.9807878878660006
],
[
-5.357275364732864e-16,
2.5843433344100974,
7.38162708562
]... | [
[
4.476214001799236,
0,
1.2680082270695048e-15
],
[
-2.238107000899619,
3.8765150016151457,
2.7408905553295833e-16
],
[
0,
0,
7.698979
]
] | [
59,
59,
31,
31,
31,
29
] | [
1,
1,
1
] | -0.555705 | 0 | 0.012718 | 156 | 156 | [
"Cu",
"Ga",
"Pr"
] |
mp-1095561 | mp-1095561 | NdNi3 | # generated using pymatgen
data_NdNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.76153803
_cell_length_b 8.76153803
_cell_length_c 8.76153782
_cell_angle_alpha 33.17021250
_cell_angle_beta 33.17021250
_cell_angle_gamma 33.17021504
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NdNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00177379
_cell_length_b 5.00177379
_cell_length_c 24.81587609
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.006048526620866,
3.672825053759511,
6.118577928207568
],
[
0.9718706233728207,
0.5943193363682086,
5.498364464611167
],
[
0,
0,
0
],
[
5.311849661637133,
1.7923414596185165,
4.039516647515532
],
[
2.930956314329298,
1.7923414596185163,
... | [
[
4.793683867067133,
0,
1.4277022864093676
],
[
2.1842352829265526,
4.2671443901277195,
1.4277022864093676
],
[
0,
0,
8.76153782
]
] | [
60,
60,
60,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.309906 | 0 | 0.003221 | 166 | 166 | [
"Nd",
"Ni"
] |
mp-1224503 | mp-1224503 | GdY(CoB)4 | # generated using pymatgen
data_GdY(CoB)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55383100
_cell_length_b 3.55383100
_cell_length_c 9.50378800
_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_GdY(CoB)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55383100
_cell_length_b 3.55383100
_cell_length_c 9.50378800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
1.7769155,
1.7769155,
4.751894
],
[
-1.0880469397151594e-16,
1.7769155,
2.395030606304
],
[
1.7769155,
0,
7.108757393696
],
[
1.7769155,
0,
2.395030606304
],
[
-1.0880469397151594e-16,
1.7769155,
7.10875739369... | [
[
3.553831,
0,
2.176093879430319e-16
],
[
-2.176093879430319e-16,
3.553831,
2.176093879430319e-16
],
[
0,
0,
9.503788
]
] | [
64,
39,
27,
27,
27,
27,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.549446 | 0 | 0.002737 | 123 | 123 | [
"B",
"Co",
"Gd",
"Y"
] |
mp-639463 | mp-639463 | SiO2 | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28323000
_cell_length_b 7.51098300
_cell_length_c 8.18837400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si... | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28323000
_cell_length_b 7.51098300
_cell_length_c 8.18837400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si... | [
[
1.3208075,
1.585035231507,
0.8609583958560001
],
[
3.9624224999999993,
5.925947768493,
7.327415604144
],
[
3.9624224999999997,
1.585035231507,
7.327415604144
],
[
1.3208074999999995,
5.925947768493,
0.8609583958560004
],
[
1.3208074999999997,
... | [
[
5.28323,
0,
3.235045354329635e-16
],
[
-4.599150644700092e-16,
7.510983,
4.599150644700092e-16
],
[
0,
0,
8.188374
]
] | [
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14,
14,
14,
14,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.257007 | 5.3815 | 0.010172 | 51 | 51 | [
"O",
"Si"
] |
mp-1227993 | mp-1227993 | BaGa2SiS6 | # generated using pymatgen
data_BaGa2SiS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22137400
_cell_length_b 6.33153759
_cell_length_c 6.43754412
_cell_angle_alpha 100.10703310
_cell_angle_beta 102.67223297
_cell_angle_gamma 98.72468556
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_BaGa2SiS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22137400
_cell_length_b 6.33153759
_cell_length_c 6.43754412
_cell_angle_alpha 100.10703310
_cell_angle_beta 102.67223297
_cell_angle_gamma 98.72468556
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.2286017644264815,
2.7798685410076334,
1.7576243121095954
],
[
5.0213471080426855,
5.167061862748443,
-0.5994309925442408
],
[
0.39431181560792766,
6.043980919296248,
4.060139321217928
],
[
4.808767358018146,
1.6543449940095671,
4.9494306041795895
],
... | [
[
6.069827380215007,
0,
-1.3648040233924454
],
[
-1.2342215846275708,
6.10986975473127,
-1.1111061667736657
],
[
0,
0,
6.43754412
]
] | [
56,
31,
31,
14,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.331339 | 3.0932 | 0 | 1 | 1 | [
"Ba",
"Ga",
"S",
"Si"
] |
mp-1189182 | mp-1189182 | LaMn7O12 | # generated using pymatgen
data_LaMn7O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55703054
_cell_length_b 6.55703054
_cell_length_c 7.61037796
_cell_angle_alpha 54.93721674
_cell_angle_beta 54.93721674
_cell_angle_gamma 70.51122172
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaMn7O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.70874599
_cell_length_b 7.56976600
_cell_length_c 7.61037796
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.70909331
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
1.5542179918101666,
2.683399110447083,
4.431338651026634
],
[
3.093824304989832,
0,
2.2158376268827586
],
[
-1.5396063131796656,
2.683399110447083,
2.2155010241438746
],
[
0.014611678630501057,
5.366798220894166,
3.3461455852... | [
[
6.187648609979664,
0,
-2.1697129261516195
],
[
-3.079212626359331,
5.366798220894166,
-2.170386131629388
],
[
0,
0,
6.601388179917137
]
] | [
57,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.253551 | 0 | 0.064102 | 12 | 12 | [
"La",
"Mn",
"O"
] |
mp-562612 | mp-562612 | MnNi(BiO3)2 | # generated using pymatgen
data_MnNi(BiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54024799
_cell_length_b 5.54024799
_cell_length_c 9.67016658
_cell_angle_alpha 74.37195663
_cell_angle_beta 74.37195663
_cell_angle_gamma 59.62545797
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_MnNi(BiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.61404799
_cell_length_b 5.50885400
_cell_length_c 9.67016658
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.08827632
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.7633706225169825,
2.266062474490416,
1.6856690981049758
],
[
0.008943624462684588,
2.3033949415797075,
6.492003386157842
],
[
5.475277531002319,
0,
9.67016658
],
[
0.07893086005624611,
4.569457416070124,
3.3425891942628176
],
[
2.61146397357428... | [
[
5.508853996108599,
0,
3.373200206652251e-16
],
[
-2.754426998054299,
4.569457416070125,
-1.4924940957371824
],
[
0,
0,
9.67016658
]
] | [
25,
25,
28,
28,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.613885 | 0 | 0.022368 | 5 | 5 | [
"Bi",
"Mn",
"Ni",
"O"
] |
mp-1103169 | mp-1103169 | NaAgO | # generated using pymatgen
data_NaAgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20421425
_cell_length_b 7.20421425
_cell_length_c 7.20421425
_cell_angle_alpha 96.07181657
_cell_angle_beta 96.07181657
_cell_angle_gamma 142.04090593
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaAgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.63440799
_cell_length_b 9.63440799
_cell_length_c 4.68606200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
3.692166082200419,
1.0918209757672273,
7.319464302853135
],
[
5.1976303720384,
5.720734249715579,
2.9422031306341503
],
[
3.6649756070392394,
5.720734249715579,
7.310112727114588
],
[
0.7391369073515731,
1.0918209757672275,
1.408800751025765
],
[
... | [
[
4.431302989560124,
0,
1.5240508038816973
],
[
2.2156514947546913,
6.812555225482806,
0.7620254019321228
],
[
0,
0,
7.20421425
]
] | [
11,
11,
11,
11,
47,
47,
47,
47,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.046174 | 1.486 | 0.000582 | 119 | 119 | [
"Ag",
"Na",
"O"
] |
mp-861901 | mp-861901 | LiGaCu2 | # generated using pymatgen
data_LiGaCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15735371
_cell_length_b 4.15735371
_cell_length_c 4.15735371
_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_LiGaCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87938600
_cell_length_b 5.87938600
_cell_length_c 5.87938600
_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
],
[
2.4002492835849893,
1.6972325449610983,
4.15735371
],
[
1.200124641792495,
0.8486162724805499,
2.0786768550000008
],
[
3.600373925377484,
2.5458488174416476,
6.236030565
]
] | [
[
3.600373925377484,
0,
2.0786768550000003
],
[
1.2001246417924947,
3.3944650899221966,
2.0786768550000003
],
[
0,
0,
4.157353709999999
]
] | [
3,
31,
29,
29
] | [
1,
1,
1
] | -0.199819 | 0 | 0 | 225 | 225 | [
"Li",
"Ga",
"Cu"
] |
mp-19936 | mp-19936 | Sc(MnGe)6 | # generated using pymatgen
data_Sc(MnGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13142100
_cell_length_b 5.13142080
_cell_length_c 8.09408200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999485
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sc(MnGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13142090
_cell_length_b 5.13142090
_cell_length_c 8.09408200
_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,
4.047041
],
[
1.999999850177403e-7,
4.443940741601654,
6.065551263242002
],
[
-1.2828552248603085,
2.2219703708008267,
6.065551263242001
],
[
1.2828554248602935,
2.221970370800827,
2.028530736758001
],
[
1.999999850177403e-7,
4.44394074... | [
[
5.131421299441206,
0,
1.4536133486101746e-15
],
[
-2.565710449720618,
4.443940741601654,
3.142089028899075e-16
],
[
0,
0,
8.094082
]
] | [
21,
25,
25,
25,
25,
25,
25,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.322399 | 0 | 0 | 191 | 191 | [
"Ge",
"Mn",
"Sc"
] |
mp-1210782 | mp-1210782 | LuCo4B | # generated using pymatgen
data_LuCo4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96179877
_cell_length_b 4.96179877
_cell_length_c 6.83468400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001020
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LuCo4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96179877
_cell_length_b 4.96179877
_cell_length_c 6.83468400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
3.417342
],
[
0,
0,
0
],
[
2.4808990025124236,
1.4323480013718874,
3.417342000000001
],
[
1.8645092858446043e-16,
2.864696002743775,
3.417342000000001
],
[
1.240449501256212,
2.148522002057831,
5.381814718068001
],
[
1.24044... | [
[
4.961798005024847,
0,
1.4055629799870208e-15
],
[
-2.480899002512423,
4.297044004115662,
3.0382254908468864e-16
],
[
0,
0,
6.834684
]
] | [
71,
71,
27,
27,
27,
27,
27,
27,
27,
27,
5,
5
] | [
1,
1,
1
] | -0.331496 | 0 | 0.020754 | 191 | 191 | [
"B",
"Co",
"Lu"
] |
mp-754758 | mp-754758 | Li2FeO2F | # generated using pymatgen
data_Li2FeO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96740400
_cell_length_b 2.96740429
_cell_length_c 14.49110000
_cell_angle_alpha 89.99989096
_cell_angle_beta 89.99989463
_cell_angle_gamma 59.99994227
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li2FeO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96740292
_cell_length_b 2.96740292
_cell_length_c 14.49110000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.483702959769736,
0.856615250780852,
4.83037036816748
],
[
1.483702959769736,
0.856615250780852,
12.075944520000812
],
[
0,
0,
14.410804814899999
],
[
2.967405919539472,
1.7132305015617035,
9.741026260701625
],
[
2.967405919539472,
1.7132305... | [
[
2.967404289994627,
0,
0.00000564728792437631
],
[
1.4837045893145806,
2.569845752342555,
0.000005457214513757754
],
[
0,
0,
14.4911
]
] | [
3,
3,
3,
3,
26,
26,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.349165 | 1.8387 | 0.002776 | 164 | 164 | [
"F",
"Fe",
"Li",
"O"
] |
mp-1103314 | mp-1103314 | SrMgPb | # generated using pymatgen
data_SrMgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02490900
_cell_length_b 8.31701600
_cell_length_c 9.06608300
_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_SrMgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02490900
_cell_length_b 8.31701600
_cell_length_c 9.06608300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7686817499999994,
8.224455928936,
1.709400883567001
],
[
3.7686817499999994,
4.0659479289360005,
2.8236406164330003
],
[
1.25622725,
0.09256007106400001,
7.356682116433001
],
[
1.2562272499999998,
4.251068071064,
6.242442383567001
],
[
3.768681... | [
[
5.024909,
0,
3.076869361428364e-16
],
[
-5.092703511428662e-16,
8.317016,
5.092703511428662e-16
],
[
0,
0,
9.066083
]
] | [
38,
38,
38,
38,
12,
12,
12,
12,
82,
82,
82,
82
] | [
1,
1,
1
] | -0.454624 | 0.1046 | 0 | 62 | 62 | [
"Mg",
"Pb",
"Sr"
] |
mp-976412 | mp-976412 | Li3Zn | # generated using pymatgen
data_Li3Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54275095
_cell_length_b 4.54275095
_cell_length_c 4.54275095
_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_Li3Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42442000
_cell_length_b 6.42442000
_cell_length_c 6.42442000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
3.9341377257658925,
2.7818554640108846,
6.814126425
],
[
1.311379241921964,
0.9272851546702947,
2.271375475
],
[
2.6227584838439286,
1.8545703093405903,
4.54275095
],
[
0,
0,
0
]
] | [
[
3.9341377257658925,
0,
2.2713754750000006
],
[
1.311379241921964,
3.709140618681179,
2.271375475
],
[
0,
0,
4.542750949999999
]
] | [
3,
3,
3,
30
] | [
1,
1,
1
] | -0.103558 | 0 | 0.005779 | 225 | 225 | [
"Li",
"Zn"
] |
mp-30497 | mp-30497 | TbCd2 | # generated using pymatgen
data_TbCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99272862
_cell_length_b 4.99272862
_cell_length_c 3.46249600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000824
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99272862
_cell_length_b 4.99272862
_cell_length_c 3.46249600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.731248000000001,
2.882552973404412,
4.14554748713796e-7
],
[
1.7312480000000003,
1.4412764867022057,
2.496364517277376
]
] | [
[
3.462496,
0,
2.1201673217302567e-16
],
[
1.6554078130462414e-15,
4.323829460106619,
-2.496363688167878
],
[
0,
0,
4.99272862
]
] | [
65,
48,
48
] | [
1,
1,
1
] | -0.317358 | 0 | 0 | 191 | 191 | [
"Tb",
"Cd"
] |
mp-1221650 | mp-1221650 | MnCdTe2 | # generated using pymatgen
data_MnCdTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89923688
_cell_length_b 7.89923688
_cell_length_c 7.89923684
_cell_angle_alpha 33.87104295
_cell_angle_beta 33.87104295
_cell_angle_gamma 33.87104573
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnCdTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60202181
_cell_length_b 4.60202181
_cell_length_c 22.31693696
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.193072223569643,
1.9575820113244042,
5.312212220856281
],
[
0.005138855309492161,
0.003150486430718641,
7.882360497530113
],
[
0.8270293267201634,
0.5070282221850952,
5.183217549752939
],
[
3.9742230276076778,
2.4364834125607797,
2.746861049123064
]
... | [
[
4.402446562348477,
0,
1.3405473709049578
],
[
1.997124184217103,
3.923395306000798,
1.3405473709049578
],
[
0,
0,
7.89923684
]
] | [
25,
48,
52,
52
] | [
1,
1,
1
] | -0.476596 | 0.427 | 0.012485 | 160 | 160 | [
"Cd",
"Mn",
"Te"
] |
mp-1205397 | mp-1205397 | Ba2YInSe5 | # generated using pymatgen
data_Ba2YInSe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.80231590
_cell_length_b 9.80231590
_cell_length_c 13.55904600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 154.56881748
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba2YInSe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31520800
_cell_length_b 19.12382200
_cell_length_c 13.55904600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.7969456489865068e-16,
2.5352068350265475,
11.031449998955999
],
[
2.157604000287261,
7.026704165465834,
4.2519269989560025
],
[
2.1283883359718392e-16,
2.2449454646956,
2.452709389985999
],
[
2.157604000287261,
7.316965535796779,
9.232232389986
],
... | [
[
4.3152080005745255,
0,
1.222398938934837e-15
],
[
-2.157604000287265,
9.561911000492382,
6.002187395583104e-16
],
[
0,
0,
13.559046
]
] | [
56,
56,
56,
56,
39,
39,
49,
49,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.884264 | 1.1768 | 0.006604 | 36 | 36 | [
"Ba",
"In",
"Se",
"Y"
] |
mp-1080438 | mp-1080438 | SrAgTeF | # generated using pymatgen
data_SrAgTeF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39882000
_cell_length_b 4.39882000
_cell_length_c 9.73009800
_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_SrAgTeF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39882000
_cell_length_b 4.39882000
_cell_length_c 9.73009800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.3467502082563399e-16,
2.19941,
8.40636681759
],
[
2.19941,
0,
1.3237311824100002
],
[
2.19941,
2.19941,
4.865049
],
[
0,
0,
4.865049
],
[
-1.3467502082563399e-16,
2.19941,
2.93926800384
],
[
2.19941,
0,
6.79082999616
... | [
[
4.39882,
0,
2.6935004165126797e-16
],
[
-2.6935004165126797e-16,
4.39882,
2.6935004165126797e-16
],
[
0,
0,
9.730098
]
] | [
38,
38,
47,
47,
52,
52,
9,
9
] | [
1,
1,
1
] | -2.164079 | 2.1448 | 0 | 129 | 129 | [
"Ag",
"F",
"Sr",
"Te"
] |
mp-33684 | mp-33684 | Ti(FeO2)2 | # generated using pymatgen
data_Ti(FeO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04486953
_cell_length_b 6.19802369
_cell_length_c 6.03122104
_cell_angle_alpha 60.32956517
_cell_angle_beta 91.19536639
_cell_angle_gamma 119.90330414
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ti(FeO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03122104
_cell_length_b 6.04486953
_cell_length_c 8.90890779
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7646032076886409,
2.506698320308,
0.1700898639191727
],
[
2.6605702322489324,
0.0013410369653034926,
1.6119572432832245
],
[
-0.8154107743819355,
4.437756523259624,
1.7656321993134372
],
[
1.7765418748772202,
2.5016193929953787,
3.2188618136245966
],... | [
[
5.291696986222429,
0,
-2.893712190136252
],
[
-1.7366836296289163,
5.0038692735192205,
-2.91301731866317
],
[
0,
0,
6.131824539655191
]
] | [
22,
22,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.352594 | 0 | 0.020496 | 74 | 74 | [
"Fe",
"O",
"Ti"
] |
mp-753113 | mp-753113 | Li4VF7 | # generated using pymatgen
data_Li4VF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98537040
_cell_length_b 5.98537040
_cell_length_c 5.98537040
_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_Li4VF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46459200
_cell_length_b 8.46459200
_cell_length_c 8.46459200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7131894503433038,
3.0595719114920095,
5.985370399999999
],
[
3.45565866729483,
0.5953483128615342,
5.985370399999999
],
[
4.326893275770593,
3.0595719114920095,
7.494393007192399
],
[
4.326893275770593,
3.0595719114920086,
4.476347792807599
],
[
... | [
[
5.183482817459428,
0,
2.9926852
],
[
1.7278276058198092,
4.887034467186016,
2.9926852000000004
],
[
0,
0,
5.9853704
]
] | [
3,
3,
3,
3,
23,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.192593 | 0 | 0.012621 | 216 | 216 | [
"F",
"Li",
"V"
] |
mp-1211504 | mp-1211504 | KPbI3 | # generated using pymatgen
data_KPbI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78211700
_cell_length_b 10.56747900
_cell_length_c 17.45812300
_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_KPbI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78211700
_cell_length_b 10.56747900
_cell_length_c 17.45812300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1955292499999994,
9.860895084144,
3.0806603845800007
],
[
3.5865877500000005,
0.7065839158560001,
14.37746261542
],
[
3.58658775,
5.990323415856,
11.80972188458
],
[
1.1955292499999999,
4.577155584144,
5.6484011154200005
],
[
1.1955292499999997... | [
[
4.782117,
0,
2.928202138599072e-16
],
[
-6.470714666203437e-16,
10.567479,
6.470714666203437e-16
],
[
0,
0,
17.458123
]
] | [
19,
19,
19,
19,
82,
82,
82,
82,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.211032 | 2.4304 | 0.013801 | 62 | 62 | [
"I",
"K",
"Pb"
] |
mp-1219760 | mp-1219760 | Rb2Cd3SnAs4 | # generated using pymatgen
data_Rb2Cd3SnAs4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.75197829
_cell_length_b 9.75197829
_cell_length_c 7.86006950
_cell_angle_alpha 66.40761460
_cell_angle_beta 66.40761460
_cell_angle_gamma 26.79884613
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Rb2Cd3SnAs4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.97302400
_cell_length_b 4.51981000
_cell_length_c 7.86006950
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.29450978
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.841966034597146,
3.6333172557508715,
-2.0198688017157997
],
[
0.014475406460599591,
0.013059977477131076,
0.060764110487659215
],
[
3.168546595581205,
3.4486364222989003,
3.548782275393541
],
[
2.96948096723722,
0.2030779931674232,
2.713154905073211
... | [
[
4.3967726893616375,
0,
-1.0474122188672763
],
[
-0.7494051229678603,
7.1640030044598495,
-3.145813958038529
],
[
0,
0,
9.75197829
]
] | [
37,
37,
48,
48,
48,
50,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.30452 | 0.0118 | 0 | 8 | 8 | [
"As",
"Cd",
"Rb",
"Sn"
] |
mp-973465 | mp-973465 | Ho3In | # generated using pymatgen
data_Ho3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88505702
_cell_length_b 6.88505702
_cell_length_c 5.50209300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999056
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ho3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88505702
_cell_length_b 6.88505702
_cell_length_c 5.50209300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3755232500000005,
1.021286060258771,
1.7689190088977846
],
[
1.3755232500000016,
3.92005676985974,
3.442524421606568
],
[
1.3755232500000012,
1.0212860602587717,
5.116130789512905
],
[
4.126569750000002,
4.941348792753364,
1.673608518704021
],
[
... | [
[
5.502093,
0,
3.369060290530529e-16
],
[
2.2828357161373156e-15,
5.962634853012136,
-3.4425294923981937
],
[
0,
0,
6.88505702
]
] | [
67,
67,
67,
67,
67,
67,
49,
49
] | [
1,
1,
1
] | -0.247296 | 0 | 0.011836 | 194 | 194 | [
"Ho",
"In"
] |
mp-1222685 | mp-1222685 | LaYbAl4 | # generated using pymatgen
data_LaYbAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69655547
_cell_length_b 5.69655547
_cell_length_c 5.69655547
_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_LaYbAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.05614600
_cell_length_b 8.05614600
_cell_length_c 8.05614600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.933361751087201,
3.4884135482401013,
8.544833204999998
],
[
0,
0,
0
],
[
3.288907834058133,
4.068629745673717,
5.696555469999998
],
[
2.46723998987539,
1.7446021276555184,
4.273385016929899
],
[
2.46723998987539,
1.7446021276555184,
7.1... | [
[
4.933361751087203,
0,
2.8482777349999995
],
[
1.6444539170290653,
4.651218064320135,
2.848277734999999
],
[
0,
0,
5.696555469999999
]
] | [
57,
70,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.412245 | 0 | 0.010052 | 216 | 216 | [
"Al",
"La",
"Yb"
] |
mp-1218960 | mp-1218960 | Sn2SeS | # generated using pymatgen
data_Sn2SeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12421900
_cell_length_b 4.48565000
_cell_length_c 11.61257000
_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_Sn2SeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12421900
_cell_length_b 4.48565000
_cell_length_c 11.61257000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-3.3327800394004103e-17,
0.54428428535,
7.1745360602499995
],
[
-2.413390453357621e-16,
3.94136571465,
1.3682510602500002
],
[
2.0621095,
1.5813889936,
4.37159842678
],
[
2.0621095,
2.9042610064,
10.17788342678
],
[
-2.12636909290693e-16,
3.4... | [
[
4.124219,
0,
2.525355798666349e-16
],
[
-2.746668457297662e-16,
4.48565,
2.746668457297662e-16
],
[
0,
0,
11.61257
]
] | [
50,
50,
50,
50,
34,
34,
16,
16
] | [
1,
1,
1
] | -0.670117 | 0.8273 | 0.008747 | 26 | 26 | [
"S",
"Se",
"Sn"
] |
mp-867709 | mp-867709 | LiMnVO4 | # generated using pymatgen
data_LiMnVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01148684
_cell_length_b 6.01150514
_cell_length_c 6.01154090
_cell_angle_alpha 61.80589553
_cell_angle_beta 88.62227707
_cell_angle_gamma 120.23222999
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiMnVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99038238
_cell_length_b 6.17486088
_cell_length_c 8.39873900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.508450085463759,
2.4875334876841984,
5.918273426771592
],
[
6.104823777316323,
2.4875185627519207,
7.410268429791914
],
[
1.8218655035384157,
4.9729078351656115,
5.845792230532889
],
[
0.9116443788874721,
2.4882548594109357,
7.430970159535597
],
[
... | [
[
5.193890585911626,
0,
2.9846577021355905
],
[
1.8223431281881033,
4.974977425774734,
2.8401193137307668
],
[
0,
0,
6.01148684
]
] | [
3,
3,
25,
25,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.348131 | 1.6438 | 0.023732 | 74 | 74 | [
"Li",
"Mn",
"O",
"V"
] |
mp-775015 | mp-775015 | Li2Cr3NiO8 | # generated using pymatgen
data_Li2Cr3NiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91553121
_cell_length_b 5.91553121
_cell_length_c 5.91553067
_cell_angle_alpha 59.26304467
_cell_angle_beta 59.26304467
_cell_angle_gamma 59.26304710
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li2Cr3NiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84951576
_cell_length_b 5.84951576
_cell_length_c 14.57021158
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.8385040468296869,
0.5896491684851242,
4.441385612139322
],
[
3.406068868101719,
2.395200933701851,
5.842969084954378
],
[
2.544094750203688,
0.027833592030300298,
7.358376295223409
],
[
3.3911947295145857,
2.3847412066641627,
8.78296131500361
],
[
... | [
[
5.084533928828374,
0,
2.8921179917377082
],
[
1.7197380689456383,
4.784870557039764,
2.8921179917377082
],
[
0,
0,
5.91553067
]
] | [
3,
3,
24,
24,
24,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.994352 | 0.7371 | 0.070194 | 160 | 160 | [
"Cr",
"Li",
"Ni",
"O"
] |
mp-1114585 | mp-1114585 | Rb2NaBiBr6 | # generated using pymatgen
data_Rb2NaBiBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.17209388
_cell_length_b 8.17209388
_cell_length_c 8.17209388
_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_Rb2NaBiBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.55708600
_cell_length_b 11.55708600
_cell_length_c 11.55708600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.359080300730447,
1.6681216780100987,
4.086046939999998
],
[
7.077240902191341,
5.004365034030296,
12.258140820000003
],
[
4.718160601460895,
3.3362433560201974,
8.17209388
],
[
0,
0,
0
],
[
3.528377324429899,
5.018851002682135,
6.111328... | [
[
7.07724090219134,
0,
4.086046940000001
],
[
2.359080300730447,
6.672486712040395,
4.086046940000001
],
[
0,
0,
8.17209388
]
] | [
37,
37,
11,
83,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.648766 | 3.1446 | 0.031394 | 225 | 225 | [
"Bi",
"Br",
"Na",
"Rb"
] |
mp-976025 | mp-976025 | Li3Ga | # generated using pymatgen
data_Li3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06068989
_cell_length_b 5.06068989
_cell_length_c 5.06068989
_cell_angle_alpha 134.60568960
_cell_angle_beta 134.60568960
_cell_angle_gamma 66.14349005
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90543800
_cell_length_b 3.90543800
_cell_length_c 8.48159400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
2.5446715322996853,
0.8868582062648551,
1.0233917140579907
],
[
0.4280343247867437,
2.6605746187945662,
1.0233917140758235
],
[
1.4863529285432147,
1.7737164125297105,
-1.5069532309330929
],
[
0,
0,
0
]
] | [
[
3.6029901360561567,
0,
-1.506953230950926
],
[
-0.6302842789697272,
3.5474328250594214,
-1.50695323091526
],
[
0,
0,
5.06068989
]
] | [
3,
3,
3,
31
] | [
1,
1,
1
] | -0.205339 | 0 | 0.018924 | 139 | 139 | [
"Li",
"Ga"
] |
mp-1189829 | mp-1189829 | UGe2Ir | # generated using pymatgen
data_UGe2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34107800
_cell_length_b 8.79616400
_cell_length_c 9.39900152
_cell_angle_alpha 117.90006184
_cell_angle_beta 103.35200370
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_UGe2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34107800
_cell_length_b 8.79616400
_cell_length_c 16.03581800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.5029292831844105,
5.690251917421518,
5.359586127400895
],
[
3.967619577041447,
2.0218616874477653,
7.31742537411373
],
[
0.17597349371340226,
5.434294578989512,
0.7414232335611577
],
[
3.0708381349200877,
2.2778190258797726,
3.53908462927392
],
[
... | [
[
4.2237372315923665,
0,
-1.0024978805685603
],
[
-0.9769256029588755,
7.712113604869284,
-4.115995775844469
],
[
0,
0,
9.399001519248108
]
] | [
92,
92,
92,
92,
32,
32,
32,
32,
32,
32,
32,
32,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.452639 | 0 | 0.013963 | 71 | 71 | [
"Ge",
"Ir",
"U"
] |
mp-725 | mp-725 | RhO2 | # generated using pymatgen
data_RhO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55759600
_cell_length_b 4.55759600
_cell_length_c 3.13204400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rh... | # generated using pymatgen
data_RhO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55759600
_cell_length_b 4.55759600
_cell_length_c 3.13204400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rh... | [
[
0,
0,
0
],
[
1.5660219999999998,
2.278798,
2.278798
],
[
-8.56419765718725e-17,
1.3986396180760001,
1.3986396180760001
],
[
1.5660219999999998,
3.677437618076,
0.8801583819240004
],
[
1.566022,
0.8801583819240001,
3.677437618076
],
[
... | [
[
3.132044,
0,
1.9178238296943364e-16
],
[
-2.7907226766033904e-16,
4.557596,
2.7907226766033904e-16
],
[
0,
0,
4.557596
]
] | [
45,
45,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.218955 | 0 | 0 | 136 | 136 | [
"Rh",
"O"
] |
mp-1206755 | mp-1206755 | CeTl | # generated using pymatgen
data_CeTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51153900
_cell_length_b 3.51153900
_cell_length_c 4.66065400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce... | # generated using pymatgen
data_CeTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51153900
_cell_length_b 3.51153900
_cell_length_c 4.66065400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce... | [
[
0,
0,
0
],
[
1.7557695,
1.7557695,
2.330327
]
] | [
[
3.511539,
0,
2.1501974982155487e-16
],
[
-2.1501974982155487e-16,
3.511539,
2.1501974982155487e-16
],
[
0,
0,
4.660654
]
] | [
58,
81
] | [
1,
1,
1
] | -0.256404 | 0 | 0 | 123 | 123 | [
"Ce",
"Tl"
] |
mp-556265 | mp-556265 | Cs6Si2NiO8 | # generated using pymatgen
data_Cs6Si2NiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99878000
_cell_length_b 7.16153191
_cell_length_c 8.09770168
_cell_angle_alpha 87.48593771
_cell_angle_beta 88.52952292
_cell_angle_gamma 69.32839521
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs6Si2NiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99878000
_cell_length_b 7.16153191
_cell_length_c 8.09770168
_cell_angle_alpha 87.48593771
_cell_angle_beta 88.52952292
_cell_angle_gamma 69.32839521
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.1837615434794833,
4.703602784043401,
0.3450449982311625
],
[
5.57113053185234,
1.4017106977320386,
4.0644229565236785
],
[
6.333583441340734,
1.992222198793399,
8.246395949481373
],
[
6.709534038832691,
5.5609362148458255,
1.7340668843994085
],
[
... | [
[
6.996475165412712,
0,
0.17960163741781346
],
[
2.5208698194075057,
6.6958249828368,
0.31413763029472164
],
[
0,
0,
8.09770168
]
] | [
55,
55,
55,
55,
55,
55,
14,
14,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.232746 | 3.0994 | 0.017532 | 2 | 2 | [
"Cs",
"Ni",
"O",
"Si"
] |
mp-1104172 | mp-1104172 | Er3Ga8Ag3 | # generated using pymatgen
data_Er3Ga8Ag3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38193300
_cell_length_b 8.28215359
_cell_length_c 8.28215359
_cell_angle_alpha 70.36109509
_cell_angle_beta 74.66033500
_cell_angle_gamma 74.66033500
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Er3Ga8Ag3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38193300
_cell_length_b 9.54360599
_cell_length_c 12.80993799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.867081052738,
3.8265776780826943,
6.112456016574076
],
[
2.0645011916299363,
6.086852927817224,
9.038235505494827
],
[
3.6696609138460636,
1.5663024283481646,
3.1866765276533258
],
[
2.0582463467779646,
2.7631947008095823,
9.061028473908786
],
[
... | [
[
4.225824498588469,
0,
1.1591997772681424
],
[
1.5083376068875305,
7.653155356165389,
2.78355866588001
],
[
0,
0,
8.28215359
]
] | [
68,
68,
68,
31,
31,
31,
31,
31,
31,
31,
31,
47,
47,
47
] | [
1,
1,
1
] | -0.435052 | 0 | 0 | 71 | 71 | [
"Ag",
"Er",
"Ga"
] |
mp-28529 | mp-28529 | KInBr3 | # generated using pymatgen
data_KInBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.78791780
_cell_length_b 8.78791780
_cell_length_c 11.05620800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999847
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KInBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.78791780
_cell_length_b 8.78791780
_cell_length_c 11.05620800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.393959001614439,
2.536853334167443,
1.344246937264003
],
[
-1.334503248049979e-16,
5.0737066683348875,
9.711961062736002
],
[
0,
0,
8.200400529807998
],
[
0,
0,
2.8558074701919995
],
[
4.393959001614439,
2.536853334167443,
8.27738490611... | [
[
8.787918003228876,
0,
2.489414563831708e-15
],
[
-4.393959001614439,
7.610560002502331,
5.381047702470025e-16
],
[
0,
0,
11.056208
]
] | [
19,
19,
19,
19,
49,
49,
49,
49,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.525189 | 2.3375 | 0 | 147 | 147 | [
"Br",
"In",
"K"
] |
mp-1187171 | mp-1187171 | SrEuPt2 | # generated using pymatgen
data_SrEuPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15680389
_cell_length_b 5.15680389
_cell_length_c 5.15680389
_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_SrEuPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29282200
_cell_length_b 7.29282200
_cell_length_c 7.29282200
_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
],
[
2.977282114049608,
2.1052563723498983,
5.156803889999997
],
[
4.4659231710744125,
3.157884558524848,
7.735205834999998
],
[
1.4886410570248023,
1.0526281861749494,
2.578401944999998
]
] | [
[
4.465923171074413,
0,
2.578401944999999
],
[
1.4886410570248036,
4.210512744699797,
2.578401944999999
],
[
0,
0,
5.156803889999999
]
] | [
38,
63,
78,
78
] | [
1,
1,
1
] | -0.787198 | 0 | 0.065962 | 225 | 225 | [
"Eu",
"Pt",
"Sr"
] |
mp-1101156 | mp-1101156 | Zr5N5O2 | # generated using pymatgen
data_Zr5N5O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52347654
_cell_length_b 5.52347654
_cell_length_c 9.25958089
_cell_angle_alpha 74.94477077
_cell_angle_beta 74.94477077
_cell_angle_gamma 32.80053170
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zr5N5O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.59748199
_cell_length_b 3.11906200
_cell_length_c 9.25958089
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.70990045
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-2.792571584511882e-16,
1.1633001061290322,
3.589652455589102
],
[
1.559530999092544,
2.051268885124948,
6.886707763263304
],
[
-6.446014320901903e-16,
3.0495375014235884,
0.9381500322876513
],
[
1.5595309990925432,
3.9375062804195045,
4.235205339961854
... | [
[
3.1190619981850882,
0,
1.909874646209758e-16
],
[
-1.5595309990925452,
5.100806386548537,
-1.434723094449045
],
[
0,
0,
9.25958089
]
] | [
40,
40,
40,
40,
40,
7,
7,
7,
7,
7,
8,
8
] | [
1,
1,
1
] | -2.206296 | 0 | 0.052447 | 12 | 12 | [
"N",
"O",
"Zr"
] |
mp-1185078 | mp-1185078 | LaYbPd2 | # generated using pymatgen
data_LaYbPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07082819
_cell_length_b 5.07082819
_cell_length_c 5.07082819
_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_LaYbPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17123400
_cell_length_b 7.17123400
_cell_length_c 7.17123400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.927644020510843,
2.070156939803466,
5.07082819
],
[
0,
0,
0
],
[
4.3914660307662645,
3.105235409705198,
7.6062422849999995
],
[
1.4638220102554218,
1.0350784699017341,
2.5354140950000006
]
] | [
[
4.3914660307662645,
0,
2.5354140949999997
],
[
1.4638220102554205,
4.140313879606929,
2.535414095
],
[
0,
0,
5.070828189999999
]
] | [
57,
70,
46,
46
] | [
1,
1,
1
] | -0.838111 | 0 | 0.007907 | 225 | 225 | [
"La",
"Pd",
"Yb"
] |
mp-1227645 | mp-1227645 | BaSrHf2O6 | # generated using pymatgen
data_BaSrHf2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90410325
_cell_length_b 5.90410325
_cell_length_c 5.90410325
_cell_angle_alpha 120.20340491
_cell_angle_beta 120.20340491
_cell_angle_gamma 89.64805194
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_BaSrHf2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88594200
_cell_length_b 5.88594200
_cell_length_c 8.37526801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.707814656117323,
2.4078307830851333,
-2.933918311909217
],
[
0,
0,
0
],
[
0.010426400540233749,
3.6117461746277,
0.018133313087448588
],
[
3.4052029116944116,
1.2039153915425669,
0.01813331309411792
],
[
-0.6571841283220731,
2.2591809418605... | [
[
5.102591167271501,
0,
-2.933918311902547
],
[
-1.686961855036855,
4.815661566170267,
-2.9339183119158867
],
[
0,
0,
5.90410325
]
] | [
56,
38,
72,
72,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.784427 | 3.7493 | 0.015407 | 121 | 121 | [
"Ba",
"Hf",
"O",
"Sr"
] |
mp-1185037 | mp-1185037 | LaY3 | # generated using pymatgen
data_LaY3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12413900
_cell_length_b 5.12413900
_cell_length_c 5.12413900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La... | # generated using pymatgen
data_LaY3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12413900
_cell_length_b 5.12413900
_cell_length_c 5.12413900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La... | [
[
0,
0,
0
],
[
-1.56881510618403e-16,
2.5620695,
2.5620695
],
[
2.5620695,
0,
2.5620695
],
[
2.5620695,
2.5620695,
3.13763021236806e-16
]
] | [
[
5.124139,
0,
3.13763021236806e-16
],
[
-3.13763021236806e-16,
5.124139,
3.13763021236806e-16
],
[
0,
0,
5.124139
]
] | [
57,
39,
39,
39
] | [
1,
1,
1
] | 0.032678 | 0 | 0.032678 | 221 | 221 | [
"La",
"Y"
] |
mp-1028467 | mp-1028467 | MoW3(Se3S)2 | # generated using pymatgen
data_MoW3(Se3S)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28650541
_cell_length_b 3.28650541
_cell_length_c 37.40032300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998805
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_MoW3(Se3S)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28650541
_cell_length_b 3.28650541
_cell_length_c 37.40032300
_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,
19.834999500789
],
[
0,
0,
33.887759464486
],
[
1.6432530018111742,
0.9487323344569867,
26.861211181184
],
[
1.6432530018111742,
0.9487323344569867,
12.807927612964999
],
[
0,
0,
25.164844730873
],
[
0,
0,
11.1113741... | [
[
3.2865060036223492,
0,
9.309913800438016e-16
],
[
-1.6432530018111755,
2.8461970033709596,
2.0124041653684798e-16
],
[
0,
0,
37.400323
]
] | [
42,
74,
74,
74,
34,
34,
34,
34,
34,
34,
16,
16
] | [
1,
1,
1
] | -0.960144 | 0.6782 | 0.073496 | 156 | 156 | [
"Mo",
"S",
"Se",
"W"
] |
mp-1186726 | mp-1186726 | Pr3Sm | # generated using pymatgen
data_Pr3Sm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42377882
_cell_length_b 6.42377882
_cell_length_c 6.42377882
_cell_angle_alpha 132.07443008
_cell_angle_beta 132.07443008
_cell_angle_gamma 70.11149805
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pr3Sm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21794800
_cell_length_b 5.21794800
_cell_length_c 10.51692800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3406839217719293,
1.1685638212852691,
1.0926553801619456
],
[
0.4856313733245662,
3.505691463855808,
1.0926553803757653
],
[
1.913157647548248,
2.3371276425705387,
-2.1192340297311443
],
[
0,
0,
0
]
] | [
[
4.768210195995612,
0,
-2.1192340299449643
],
[
-0.9418949008991157,
4.6742552851410775,
-2.1192340295173246
],
[
0,
0,
6.42377882
]
] | [
59,
59,
59,
62
] | [
1,
1,
1
] | 0.014523 | 0 | 0.014523 | 139 | 139 | [
"Pr",
"Sm"
] |
mp-1539213 | mp-1539213 | CrF6 | # generated using pymatgen
data_CrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56707873
_cell_length_b 5.56707873
_cell_length_c 5.56707861
_cell_angle_alpha 57.63461082
_cell_angle_beta 57.63461082
_cell_angle_gamma 57.63461117
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr... | # generated using pymatgen
data_CrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36686796
_cell_length_b 5.36686796
_cell_length_c 13.87521069
_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
],
[
2.45150380286204,
3.8656409001386467,
4.048372730245283
],
[
3.5879670150485,
0.9498349071501319,
3.5588223603537026
],
[
1.0894887743613924,
1.3755266194034086,
5.4705833908971
],
[
2.753797748888568,
3.4573222012065115,
7.1... | [
[
4.702241120484748,
0,
2.5869286086006147
],
[
1.63952364345232,
4.407157108356643,
2.5869286086006147
],
[
0,
0,
5.56707861
]
] | [
24,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.065758 | 2.0865 | 0 | 148 | 148 | [
"Cr",
"F"
] |
mp-1186555 | mp-1186555 | PmDyAl2 | # generated using pymatgen
data_PmDyAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15360211
_cell_length_b 5.15360211
_cell_length_c 5.15360211
_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_PmDyAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28829400
_cell_length_b 7.28829400
_cell_length_c 7.28829400
_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
],
[
2.9754335655047215,
2.103949251138457,
5.153602109999998
],
[
4.463150348257083,
3.1559238767076856,
7.730403164999998
],
[
1.487716782752361,
1.0519746255692282,
2.576801054999999
]
] | [
[
4.463150348257084,
0,
2.576801054999999
],
[
1.4877167827523605,
4.207898502276914,
2.576801054999999
],
[
0,
0,
5.153602109999999
]
] | [
61,
66,
13,
13
] | [
1,
1,
1
] | -0.377601 | 0 | 0.010741 | 225 | 225 | [
"Al",
"Dy",
"Pm"
] |
mp-339 | mp-339 | UMn2 | # generated using pymatgen
data_UMn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99535727
_cell_length_b 4.99535727
_cell_length_c 4.99535727
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UM... | # generated using pymatgen
data_UMn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06450200
_cell_length_b 7.06450200
_cell_length_c 7.06450200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UM... | [
[
1.442035432266429,
1.0196730328668642,
2.4976786350000015
],
[
2.8840708645328563,
2.0393460657337292,
4.995357270000001
],
[
5.047124012932497,
3.5688556150340274,
8.741875222500003
],
[
4.326106296799283,
1.529509549300297,
7.493035905000002
],
[
... | [
[
4.326106296799282,
0,
2.497678635000001
],
[
1.4420354322664273,
4.07869213146746,
2.4976786350000006
],
[
0,
0,
4.99535727
]
] | [
92,
92,
25,
25,
25,
25
] | [
1,
1,
1
] | -0.029891 | 0 | 0.016174 | 227 | 227 | [
"U",
"Mn"
] |
mp-1112758 | mp-1112758 | Cs2KNdBr6 | # generated using pymatgen
data_Cs2KNdBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.57769175
_cell_length_b 8.57769175
_cell_length_c 8.57769175
_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_Cs2KNdBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.13068801
_cell_length_b 12.13068801
_cell_length_c 12.13068801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.4761663204440656,
1.7509139965317393,
4.288845874999999
],
[
7.428498961332196,
5.25274198959522,
12.866537624999998
],
[
4.952332640888129,
3.5018279930634804,
8.577691749999998
],
[
0,
0,
0
],
[
3.655693099520237,
5.335553217975186,
6... | [
[
7.428498961332197,
0,
4.288845875000001
],
[
2.4761663204440656,
7.003655986126961,
4.288845875
],
[
0,
0,
8.577691749999998
]
] | [
55,
55,
19,
60,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.177932 | 4.2397 | 0 | 225 | 225 | [
"Br",
"Cs",
"K",
"Nd"
] |
mp-541112 | mp-541112 | ZrI4 | # generated using pymatgen
data_ZrI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.65009000
_cell_length_b 8.72100104
_cell_length_c 27.59240694
_cell_angle_alpha 89.58237972
_cell_angle_beta 85.27414663
_cell_angle_gamma 87.45202448
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | # generated using pymatgen
data_ZrI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.65009000
_cell_length_b 8.72100104
_cell_length_c 27.59240694
_cell_angle_alpha 89.58237972
_cell_angle_beta 85.27414663
_cell_angle_gamma 87.45202448
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
7.604930273137046,
1.3258497549064847,
2.261546543857651
],
[
1.3995197677716358,
7.386471460662375,
26.107091318482123
],
[
5.602009148271104,
7.514499020925159,
5.27603764575117
],
[
3.4024408926375775,
1.1978221946437002,
23.092600216588604
],
[
... | [
[
8.620682397484464,
0,
0.7126654262706521
],
[
0.3837676434242174,
8.71232121556886,
0.06356549606912022
],
[
0,
0,
27.59240694
]
] | [
40,
40,
40,
40,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.204828 | 2.0534 | 0.023043 | 2 | 2 | [
"I",
"Zr"
] |
mp-1110634 | mp-1110634 | Na2LiRuF6 | # generated using pymatgen
data_Na2LiRuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63743710
_cell_length_b 5.63743710
_cell_length_c 5.63743710
_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_Na2LiRuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97254000
_cell_length_b 7.97254000
_cell_length_c 7.97254000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.882163740836873,
3.4522110880088364,
8.45615565
],
[
1.6273879136122893,
1.1507370293362797,
2.818718549999999
],
[
3.2547758272245817,
2.301474058672558,
5.6374371
],
[
0,
0,
0
],
[
1.6390985970386447,
1.159017732999383,
5.637437099999... | [
[
4.882163740836874,
0,
2.8187185500000003
],
[
1.6273879136122904,
4.6029481173451146,
2.8187185500000003
],
[
0,
0,
5.637437099999999
]
] | [
11,
11,
3,
44,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.544818 | 0 | 0.051652 | 225 | 225 | [
"F",
"Li",
"Na",
"Ru"
] |
mp-643570 | mp-643570 | NiH2SO5 | # generated using pymatgen
data_NiH2SO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13713359
_cell_length_b 5.13713359
_cell_length_c 7.48924525
_cell_angle_alpha 72.72000360
_cell_angle_beta 72.72000360
_cell_angle_gamma 96.29002777
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NiH2SO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85548000
_cell_length_b 7.65264400
_cell_length_c 7.48924525
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.43449515
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.3732022432921385,
2.394225957102881,
1.4557096577913358
],
[
2.4526334112979056,
0,
-0.7629709890695547
],
[
1.3332988304755689,
2.1812499813147515,
4.709346898442418
],
[
2.001072931084636,
3.0137127696955948,
3.472637020279363
],
[
2.50783883... | [
[
4.905266822595811,
0,
-1.5259419781391095
],
[
-1.0641291586073458,
4.788451914205762,
-1.5259419781391095
],
[
0,
0,
7.48924525
]
] | [
28,
28,
1,
1,
1,
1,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.655844 | 0 | 0 | 15 | 15 | [
"H",
"Ni",
"O",
"S"
] |
mp-18784 | mp-18784 | DyVO4 | # generated using pymatgen
data_DyVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00857045
_cell_length_b 6.00857045
_cell_length_c 6.00857045
_cell_angle_alpha 106.23687079
_cell_angle_beta 106.23687079
_cell_angle_gamma 116.15378478
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21224200
_cell_length_b 7.21224200
_cell_length_c 6.35443200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | [
[
3.514742387528051,
1.191961520035625,
1.3242347712362226
],
[
0,
0,
0
],
[
1.2605724586318956,
2.3839230400712506,
-1.6800504540060217
],
[
-0.9935974702642597,
3.575884560106876,
1.3242347707517326
],
[
1.1043555916999612,
4.1043383160916305... | [
[
5.768912316424206,
0,
-1.680050453521532
],
[
-3.247767399160414,
4.767846080142501,
-1.680050454490512
],
[
0,
0,
6.008570449999999
]
] | [
66,
66,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.211175 | 2.9842 | 0 | 141 | 141 | [
"Dy",
"O",
"V"
] |
mp-1189863 | mp-1189863 | Tm5Si3 | # generated using pymatgen
data_Tm5Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31954671
_cell_length_b 8.31954671
_cell_length_c 6.23313300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000562
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tm5Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31954671
_cell_length_b 8.31954671
_cell_length_c 6.23313300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1165665000000007,
2.401646130269811,
4.159773590571479
],
[
3.1165665000000016,
4.80329226053962,
4.711429603432377e-7
],
[
6.233133000000001,
4.80329226053962,
4.711429603432377e-7
],
[
6.2331330000000005,
2.401646130269811,
4.159773590571479
],
[... | [
[
6.233133,
0,
3.8166931885548695e-16
],
[
2.7584601600750087e-15,
7.2049383908094295,
-4.159772648285559
],
[
0,
0,
8.31954671
]
] | [
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.676607 | 0 | 0 | 193 | 193 | [
"Si",
"Tm"
] |
mp-1184594 | mp-1184594 | Hf2TcPd | # generated using pymatgen
data_Hf2TcPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65242745
_cell_length_b 4.65242745
_cell_length_c 4.65242745
_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_Hf2TcPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57952600
_cell_length_b 6.57952600
_cell_length_c 6.57952600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.029120360964056,
2.8490183294544735,
6.978641175
],
[
1.3430401203213531,
0.9496727764848238,
2.326213725000001
],
[
0,
0,
0
],
[
2.686080240642705,
1.8993455529696481,
4.65242745
]
] | [
[
4.029120360964056,
0,
2.326213725
],
[
1.3430401203213511,
3.798691105939299,
2.326213725
],
[
0,
0,
4.652427449999999
]
] | [
72,
72,
43,
46
] | [
1,
1,
1
] | -0.622198 | 0 | 0 | 225 | 225 | [
"Hf",
"Pd",
"Tc"
] |
mp-865495 | mp-865495 | V2CrTc | # generated using pymatgen
data_V2CrTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20510322
_cell_length_b 4.20510322
_cell_length_c 4.20510322
_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_V2CrTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94691400
_cell_length_b 5.94691400
_cell_length_c 5.94691400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2139087380185807,
0.8583631003945423,
2.102551609999999
],
[
3.6417262140557423,
2.575089301183628,
6.307654829999999
],
[
2.427817476037161,
1.7167262007890853,
4.205103219999999
],
[
0,
0,
0
]
] | [
[
3.641726214055743,
0,
2.1025516099999995
],
[
1.21390873801858,
3.4334524015781707,
2.102551609999999
],
[
0,
0,
4.20510322
]
] | [
23,
23,
24,
43
] | [
1,
1,
1
] | -0.241774 | 0 | 0 | 225 | 225 | [
"V",
"Cr",
"Tc"
] |
mp-1225016 | mp-1225016 | FeCo | # generated using pymatgen
data_FeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46642899
_cell_length_b 2.46642899
_cell_length_c 4.01028400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.80798526
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | # generated using pymatgen
data_FeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.83613801
_cell_length_b 4.03601401
_cell_length_c 4.01028400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe... | [
[
0.8153162747755411,
1.1602495715195653,
2.005142
],
[
0,
0,
0
]
] | [
[
2.4664289899999994,
0,
1.5102521839638692e-16
],
[
-0.8357964404489171,
2.3204991430391306,
1.5102521839638694e-16
],
[
0,
0,
4.010284
]
] | [
26,
27
] | [
1,
1,
1
] | -0.016678 | 0 | 0.051252 | 65 | 65 | [
"Co",
"Fe"
] |
mp-1247198 | mp-1247198 | Mg2ScCr3S8 | # generated using pymatgen
data_Mg2ScCr3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30104980
_cell_length_b 7.30104027
_cell_length_c 7.30112698
_cell_angle_alpha 60.17961197
_cell_angle_beta 60.17883033
_cell_angle_gamma 60.18056390
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Mg2ScCr3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32092901
_cell_length_b 7.32092901
_cell_length_c 17.85957977
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.0490747099646105,
0.7429081160411405,
1.810383627954982
],
[
7.388979185599503,
5.231945455085266,
12.752243276807745
],
[
4.2187334598182185,
2.9873614217567113,
7.281481713682415
],
[
4.219014130291552,
2.985704084802143,
3.630692475742236
],
[
... | [
[
6.33429898579494,
0,
3.630681118291561
],
[
2.103601201552093,
5.974753792738068,
3.6307722708909624
],
[
0,
0,
7.30112698
]
] | [
12,
12,
21,
24,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.386534 | 1.0372 | 0.034976 | 166 | 166 | [
"Cr",
"Mg",
"S",
"Sc"
] |
mp-1187828 | mp-1187828 | YbGdCd2 | # generated using pymatgen
data_YbGdCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32862660
_cell_length_b 5.32862660
_cell_length_c 5.32862660
_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_YbGdCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53581601
_cell_length_b 7.53581601
_cell_length_c 7.53581601
_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
],
[
3.0764840019209996,
2.175402699970267,
5.328626599999999
],
[
4.614726002881499,
3.2631040499554,
7.992939899999998
],
[
1.5382420009604996,
1.0877013499851333,
2.664313299999999
]
] | [
[
4.6147260028815,
0,
2.664313299999999
],
[
1.538242000960499,
4.350805399940533,
2.664313299999999
],
[
0,
0,
5.328626599999999
]
] | [
70,
64,
48,
48
] | [
1,
1,
1
] | -0.368633 | 0 | 0.001931 | 225 | 225 | [
"Cd",
"Gd",
"Yb"
] |
mp-569594 | mp-569594 | Fe7Mo6 | # generated using pymatgen
data_Fe7Mo6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.94064905
_cell_length_b 8.94064905
_cell_length_c 8.94064892
_cell_angle_alpha 30.87672398
_cell_angle_beta 30.87672398
_cell_angle_gamma 30.87672748
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Fe7Mo6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76002972
_cell_length_b 4.76002972
_cell_length_c 25.52338527
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6683883179859291,
2.3975217437474465,
2.899404056226959
],
[
0.6138584980381578,
0.37244292888548697,
2.26886258090368
],
[
6.093584743672937,
3.6971265472395465,
9.206040633373139
],
[
3.8103901948966423,
3.697126547239547,
8.57549915804986
],
[
... | [
[
4.588275170114036,
0,
1.2671271471384082
],
[
2.11916807159706,
4.069569476125034,
1.2671271471384082
],
[
0,
0,
8.94064892
]
] | [
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
42,
42,
42
] | [
1,
1,
1
] | 0.002897 | 0 | 0.006872 | 166 | 166 | [
"Fe",
"Mo"
] |
mp-1105109 | mp-1105109 | PrCu3(RuO3)4 | # generated using pymatgen
data_PrCu3(RuO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54051830
_cell_length_b 6.54051830
_cell_length_c 6.54051830
_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_PrCu3(RuO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55234000
_cell_length_b 7.55234000
_cell_length_c 7.55234000
_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
],
[
1.541614947767269,
2.6701554146486197,
4.360345533091678
],
[
-8.881784197001252e-16,
5.340310829297239,
0
],
[
4.6248448433018075,
2.6701554146486197,
-7.249654210284007e-10
],
[
1.541614947767269,
2.6701554146486197,
1.0900... | [
[
6.1664597910690775,
0,
-2.1801727676332874
],
[
-3.0832298955345396,
5.340310829297239,
-2.180172766183356
],
[
0,
0,
6.5405183
]
] | [
59,
29,
29,
29,
44,
44,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.549218 | 0 | 0.0399 | 204 | 204 | [
"Cu",
"O",
"Pr",
"Ru"
] |
mp-1001611 | mp-1001611 | LuTlSe2 | # generated using pymatgen
data_LuTlSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.12549563
_cell_length_b 8.12549563
_cell_length_c 8.12549487
_cell_angle_alpha 29.32922090
_cell_angle_beta 29.32922090
_cell_angle_gamma 29.32921905
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LuTlSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11410803
_cell_length_b 4.11410803
_cell_length_c 23.31170138
_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
],
[
2.9169282040716857,
1.7610115635268162,
5.10427617012088
],
[
4.277120994912353,
2.582188865715006,
8.031947035350546
],
[
1.5567354132310178,
0.9398342613386264,
2.176605304891212
]
] | [
[
3.980088319753075,
0,
1.0415287351208793
],
[
1.8537680883902963,
3.5220231270536315,
1.0415287351208793
],
[
0,
0,
8.12549487
]
] | [
71,
81,
34,
34
] | [
1,
1,
1
] | -1.591632 | 1.2344 | 0 | 166 | 166 | [
"Lu",
"Se",
"Tl"
] |
mp-1183342 | mp-1183342 | Ba3Ca | # generated using pymatgen
data_Ba3Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68221272
_cell_length_b 7.68221272
_cell_length_c 7.68221272
_cell_angle_alpha 133.19662867
_cell_angle_beta 133.19662867
_cell_angle_gamma 68.34552282
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ba3Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10236400
_cell_length_b 6.10236400
_cell_length_c 12.71172200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9380721650773705,
1.3753243357196379,
1.417400602024958
],
[
0.613413521581292,
4.1259730071589145,
1.417400601711989
],
[
2.275742843329331,
2.750648671439276,
-2.423705758131526
],
[
0,
0,
0
]
] | [
[
5.600401486825409,
0,
-2.423705757818557
],
[
-1.0489158001667467,
5.501297342878552,
-2.4237057584444957
],
[
0,
0,
7.68221272
]
] | [
56,
56,
56,
20
] | [
1,
1,
1
] | 0.039211 | 0 | 0.039211 | 139 | 139 | [
"Ba",
"Ca"
] |
mp-1077930 | mp-1077930 | Ta(MnB2)2 | # generated using pymatgen
data_Ta(MnB2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81635580
_cell_length_b 6.81635580
_cell_length_c 6.81635580
_cell_angle_alpha 154.20509156
_cell_angle_beta 153.19903510
_cell_angle_gamma 37.53929303
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ta(MnB2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04291400
_cell_length_b 3.15946400
_cell_length_c 12.90772200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.3154046535805546,
3.0688673488327773,
-1.0718245937888389
],
[
2.2732560268496016,
2.492899255936493,
3.111228200450592
],
[
0.5252209592231134,
0.5759680928962848,
2.29370344998525
],
[
1.8099429755123888,
1.9848206465310871,
1.0878840714438849
],
... | [
[
2.9661446649843204,
0,
-0.6791991115506415
],
[
-0.1676676789116057,
3.0688673488327773,
-0.7322250380135182
],
[
0,
0,
6.8163558
]
] | [
73,
25,
25,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.588891 | 0 | 0 | 71 | 71 | [
"B",
"Mn",
"Ta"
] |
mp-1105361 | mp-1105361 | Dy5(MoO6)2 | # generated using pymatgen
data_Dy5(MoO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82751848
_cell_length_b 6.82751848
_cell_length_c 7.58876398
_cell_angle_alpha 73.69517208
_cell_angle_beta 73.69517208
_cell_angle_gamma 49.97609347
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Dy5(MoO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.37687000
_cell_length_b 5.76828600
_cell_length_c 7.58876398
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.04359609
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.884142999778806,
2.2944320975601897,
1.9936551125500355
],
[
-9.17260564028456e-16,
3.5896625471274026,
3.678299548835506
],
[
2.8841429997788066,
2.1864471926408835,
5.521902513339348
],
[
2.595021940043941e-16,
3.697647452046709,
0.150052148046193
... | [
[
5.768285999557612,
0,
3.5320564929623605e-16
],
[
-2.8841429997788066,
5.884094644687592,
-1.91680931861446
],
[
0,
0,
7.58876398
]
] | [
66,
66,
66,
66,
66,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.346943 | 0 | 0 | 12 | 12 | [
"Dy",
"Mo",
"O"
] |
mp-19899 | mp-19899 | Dy3SnC | # generated using pymatgen
data_Dy3SnC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89041700
_cell_length_b 4.89041700
_cell_length_c 4.89041700
_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_Dy3SnC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89041700
_cell_length_b 4.89041700
_cell_length_c 4.89041700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4452085,
0,
2.4452085
],
[
2.4452085,
2.4452085,
2.994516762772901e-16
],
[
-1.4972583813864505e-16,
2.4452085,
2.4452085
],
[
0,
0,
0
],
[
2.4452085,
2.4452085,
2.4452085000000006
]
] | [
[
4.890417,
0,
2.994516762772901e-16
],
[
-2.994516762772901e-16,
4.890417,
2.994516762772901e-16
],
[
0,
0,
4.890417
]
] | [
66,
66,
66,
50,
6
] | [
1,
1,
1
] | -0.627909 | 0 | 0 | 221 | 221 | [
"C",
"Dy",
"Sn"
] |
mp-1209316 | mp-1209316 | Rb2Ti(AgS2)2 | # generated using pymatgen
data_Rb2Ti(AgS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03400700
_cell_length_b 6.03400700
_cell_length_c 13.53368700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Rb2Ti(AgS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03400700
_cell_length_b 6.03400700
_cell_length_c 13.53368700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.5738138417679999,
1.5738138417679999,
1.92736608377498e-16
],
[
4.460193158232,
4.460193158232,
5.462161274807743e-16
],
[
4.460193158232,
1.5738138417679999,
6.7668435
],
[
1.5738138417679997,
4.460193158232,
6.7668435
],
[
0,
0,
3.383... | [
[
6.034007,
0,
3.6947636792913615e-16
],
[
-3.6947636792913615e-16,
6.034007,
3.6947636792913615e-16
],
[
0,
0,
13.533687
]
] | [
37,
37,
37,
37,
22,
22,
47,
47,
47,
47,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.210654 | 1.5994 | 0 | 132 | 132 | [
"Ag",
"Rb",
"S",
"Ti"
] |
mp-5045 | mp-5045 | SnGeS3 | # generated using pymatgen
data_SnGeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.64013200
_cell_length_b 6.91930200
_cell_length_c 7.87961330
_cell_angle_alpha 74.62661104
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SnGeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91930200
_cell_length_b 10.64013200
_cell_length_c 7.87961330
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.37338896
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6795869328989605,
0.8961527745174662,
6.053777582324001
],
[
-0.308886933730146,
6.701517228428388,
0.733711582324001
],
[
3.150764066269854,
6.701517228428387,
4.586354417676
],
[
5.13923793289896,
0.8961527745174666,
9.906420417676
],
[
6.200... | [
[
6.919302,
0,
4.2368505233169395e-16
],
[
-2.0889510008311856,
7.597670002945855,
4.824871603181956e-16
],
[
0,
0,
10.640132
]
] | [
50,
50,
50,
50,
32,
32,
32,
32,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.685437 | 1.6937 | 0 | 14 | 14 | [
"Ge",
"S",
"Sn"
] |
mp-545481 | mp-545481 | Ca2Cu(BrO)2 | # generated using pymatgen
data_Ca2Cu(BrO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.26575389
_cell_length_b 9.26575389
_cell_length_c 9.26575389
_cell_angle_alpha 155.79779939
_cell_angle_beta 155.79779939
_cell_angle_gamma 34.49164824
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ca2Cu(BrO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88489600
_cell_length_b 3.88489600
_cell_length_c 17.69836000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.4898924128053048,
1.5600288863813492,
6.949076090786717
],
[
2.1340654119948277,
2.234526237952121,
0.687839270962071
],
[
0,
0,
0
],
[
3.0066673447549768,
3.148205782675004,
4.757782292082905
],
[
0.6172904800451554,
0.6463493416584659,
... | [
[
3.798570546215342,
0,
-0.8144192639754063
],
[
-0.17461272141520967,
3.79455512433347,
-0.8144192642758051
],
[
0,
0,
9.26575389
]
] | [
20,
20,
29,
35,
35,
8,
8
] | [
1,
1,
1
] | -2.260101 | 0 | 0 | 139 | 139 | [
"Ca",
"Cu",
"Br",
"O"
] |
mp-865546 | mp-865546 | Yb2AgBi | # generated using pymatgen
data_Yb2AgBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37761778
_cell_length_b 5.37761778
_cell_length_c 5.37761778
_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_Yb2AgBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60510000
_cell_length_b 7.60510000
_cell_length_c 7.60510000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.657153609322876,
3.293104898179611,
8.066426669999998
],
[
1.552384536440959,
1.0977016327265376,
2.68880889
],
[
3.1047690728819175,
2.195403265453075,
5.37761778
],
[
0,
0,
0
]
] | [
[
4.657153609322876,
0,
2.6888088900000002
],
[
1.5523845364409585,
4.390806530906147,
2.68880889
],
[
0,
0,
5.377617779999999
]
] | [
70,
70,
47,
83
] | [
1,
1,
1
] | -0.648826 | 0 | 0 | 225 | 225 | [
"Yb",
"Ag",
"Bi"
] |
mp-12265 | mp-12265 | SrCuF4 | # generated using pymatgen
data_SrCuF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72131489
_cell_length_b 6.72131489
_cell_length_c 6.72131489
_cell_angle_alpha 129.29097327
_cell_angle_beta 129.29097327
_cell_angle_gamma 74.54283390
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrCuF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75637400
_cell_length_b 5.75637400
_cell_length_c 10.69731799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0084580146659976,
1.2672641637765634,
2.1281664023819915
],
[
3.025374043997994,
3.80179249132969,
-0.33681568285402524
],
[
2.600947178863995,
4.69214408122293e-17,
-1.2324910425272049
],
[
-0.5840311495319993,
2.5345283275531263,
5.488823847291188
... | [
[
5.20189435772799,
0,
-2.4649820850544097
],
[
-1.1680622990639986,
5.069056655106253,
-2.464982085417626
],
[
0,
0,
6.721314890000001
]
] | [
38,
38,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.052741 | 0.8389 | 0 | 140 | 140 | [
"Sr",
"Cu",
"F"
] |
mp-16043 | mp-16043 | Mg(As2Rh3)2 | # generated using pymatgen
data_Mg(As2Rh3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38900025
_cell_length_b 7.38900025
_cell_length_c 3.63731800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000226
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Mg(As2Rh3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38900025
_cell_length_b 7.38900025
_cell_length_c 3.63731800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
1.8186590000000005,
1.2029404267131794,
2.0835540324444386
],
[
1.8186590000000016,
3.993187324977495,
3.6945039770091705
],
[
3.637318000000002,
4.266041186228048,
1.682716141693981e-7
],
[
1.8186590000000005,
1.2029404267131794... | [
[
3.637318,
0,
2.2272149230905264e-16
],
[
2.449924763088884e-15,
6.3990617793420705,
-3.694499872592578
],
[
0,
0,
7.3890002500000005
]
] | [
12,
33,
33,
33,
33,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.523923 | 0 | 0.008531 | 187 | 187 | [
"Mg",
"As",
"Rh"
] |
mp-1103049 | mp-1103049 | TmGaPt | # generated using pymatgen
data_TmGaPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42371900
_cell_length_b 6.81299300
_cell_length_c 7.66793500
_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_TmGaPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42371900
_cell_length_b 6.81299300
_cell_length_c 7.66793500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1059297499999996,
6.715901036757,
2.3174263195050004
],
[
1.1059297499999998,
3.3094045367569995,
1.5165411804950004
],
[
3.31778925,
0.097091963243,
5.350508680495
],
[
3.31778925,
3.503588463243,
6.151393819505
],
[
1.1059297499999998,
2.... | [
[
4.423719,
0,
2.7087466568386653e-16
],
[
-4.1717550350316614e-16,
6.812993,
4.1717550350316614e-16
],
[
0,
0,
7.667935
]
] | [
69,
69,
69,
69,
31,
31,
31,
31,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.114284 | 0 | 0 | 62 | 62 | [
"Ga",
"Pt",
"Tm"
] |
mp-19019 | mp-19019 | NiMoO4 | # generated using pymatgen
data_NiMoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65740600
_cell_length_b 4.96613186
_cell_length_c 5.75124000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.11951407
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NiMoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65740600
_cell_length_b 5.75124000
_cell_length_c 4.96613186
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.11951407
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.336472187434694,
3.7245907920685495,
3.798003871200001
],
[
2.331292729144898,
1.2415302640228498,
1.9532361288000004
],
[
0.0025897291448980578,
1.2415302640228498,
4.70972494344
],
[
4.665175187434694,
3.7245907920685495,
1.0415150565600004
],
[
... | [
[
4.657406,
0,
2.8518386751148387e-16
],
[
0.010358916579592231,
4.966121056091399,
3.040878743246346e-16
],
[
0,
0,
5.75124
]
] | [
28,
28,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.737701 | 2.178 | 0.009528 | 13 | 13 | [
"Ni",
"Mo",
"O"
] |
mp-865444 | mp-865444 | LiSc2Pt | # generated using pymatgen
data_LiSc2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67707012
_cell_length_b 4.67707012
_cell_length_c 4.67707012
_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_LiSc2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61437600
_cell_length_b 6.61437600
_cell_length_c 6.61437600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.3501538464003768,
0.9547029404348063,
2.338535059999999
],
[
4.050461539201131,
2.8641088213044217,
7.015605179999998
],
[
2.7003076928007546,
1.9094058808696148,
4.677070119999998
]
] | [
[
4.050461539201132,
0,
2.338535059999999
],
[
1.3501538464003766,
3.8188117617392288,
2.338535059999999
],
[
0,
0,
4.677070119999999
]
] | [
3,
21,
21,
78
] | [
1,
1,
1
] | -0.73436 | 0 | 0 | 225 | 225 | [
"Li",
"Sc",
"Pt"
] |
mp-756830 | mp-756830 | MgCu2(SiO3)4 | # generated using pymatgen
data_MgCu2(SiO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28503400
_cell_length_b 5.74623438
_cell_length_c 7.29517440
_cell_angle_alpha 84.83695191
_cell_angle_beta 80.23387958
_cell_angle_gamma 84.05414790
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_MgCu2(SiO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28503400
_cell_length_b 5.74623438
_cell_length_c 7.29517440
_cell_angle_alpha 84.83695191
_cell_angle_beta 80.23387958
_cell_angle_gamma 84.05414790
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
3.0649954874410095,
4.690175895078131,
2.23244655285971
],
[
2.6584419403396504,
1.0095253923232441,
6.476316446448786
],
[
2.0007957296053425,
4.46121319466193,
5.199168608778276
],
[
4.361509694408094,
3.349093179165461,
6.... | [
[
5.208445257644826,
0,
0.8964833402094657
],
[
0.5149921701358345,
5.699701287401375,
0.5171052590990304
],
[
0,
0,
7.2951744
]
] | [
12,
29,
29,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.555046 | 0.8638 | 0.063226 | 2 | 2 | [
"Cu",
"Mg",
"O",
"Si"
] |
mp-1111576 | mp-1111576 | K2TlInF6 | # generated using pymatgen
data_K2TlInF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69045344
_cell_length_b 6.69045344
_cell_length_c 6.69045344
_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_K2TlInF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.46172999
_cell_length_b 9.46172999
_cell_length_c 9.46172999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9313675472923284,
1.3656830896540353,
3.3452267200000003
],
[
5.794102641876986,
4.097049268962106,
10.035680159999998
],
[
0,
0,
0
],
[
3.862735094584657,
2.73136617930807,
6.69045344
],
[
3.0029791054372867,
3.947244759491775,
5.20131... | [
[
5.794102641876987,
0,
3.345226719999999
],
[
1.931367547292327,
5.462732358616141,
3.34522672
],
[
0,
0,
6.690453439999999
]
] | [
19,
19,
81,
49,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.728376 | 3.6429 | 0.057666 | 225 | 225 | [
"F",
"In",
"K",
"Tl"
] |
mp-1002219 | mp-1002219 | TlSb | # generated using pymatgen
data_TlSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80266926
_cell_length_b 4.80266926
_cell_length_c 4.80266926
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl... | # generated using pymatgen
data_TlSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79200000
_cell_length_b 6.79200000
_cell_length_c 6.79200000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl... | [
[
0,
0,
0
],
[
4.159233585134611,
2.941022272587519,
7.204003890000001
]
] | [
[
4.159233585134611,
0,
2.4013346300000005
],
[
1.3864111950448705,
3.921363030116692,
2.4013346300000005
],
[
0,
0,
4.80266926
]
] | [
81,
51
] | [
1,
1,
1
] | 0.032587 | 0 | 0.071025 | 216 | 216 | [
"Sb",
"Tl"
] |
mp-23794 | mp-23794 | H4NF | # generated using pymatgen
data_H4NF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44823431
_cell_length_b 4.44823431
_cell_length_c 7.20322200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000456
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_H4NF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44823431
_cell_length_b 4.44823431
_cell_length_c 7.20322200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
3.083191090080333,
1.7800788012195925,
4.155509958912002
],
[
1.3650429133278918,
1.7800788012195925,
4.155509958912002
],
[
2.7947148286658437e-16,
2.5681893353006418,
1.9546807283640013
],
[
2.2241170017041125,
1.2840946676503207,
5.556291728364001
]... | [
[
4.448234003408225,
0,
1.2600821386074847e-15
],
[
-2.224117001704112,
3.852284002950962,
2.723757954799468e-16
],
[
0,
0,
7.203222
]
] | [
1,
1,
1,
1,
1,
1,
1,
1,
7,
7,
9,
9
] | [
1,
1,
1
] | -1.06687 | 5.9592 | 0 | 186 | 186 | [
"F",
"H",
"N"
] |
mp-1078707 | mp-1078707 | TbFeGe2 | # generated using pymatgen
data_TbFeGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.42077373
_cell_length_b 8.42077373
_cell_length_c 4.30419400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.31158575
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbFeGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17243600
_cell_length_b 16.31651000
_cell_length_c 4.30419400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.61175142844474,
1.0760484999999997,
5.703152509033115
],
[
0.4306083310168915,
3.2281455,
1.6839144181676562
],
[
2.7660493431677726,
1.0760484999999997,
2.3959941651401424
],
[
1.276310416293859,
3.2281455,
4.991072762060628
],
[
2.19967431726... | [
[
4.042359759461632,
0,
-1.0337068027992304
],
[
6.92167186000228e-16,
4.304194,
2.6355587025046215e-16
],
[
0,
0,
8.42077373
]
] | [
65,
65,
26,
26,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.469048 | 0 | 0.063487 | 63 | 63 | [
"Fe",
"Ge",
"Tb"
] |
mp-567545 | mp-567545 | K(In3Au2)2 | # generated using pymatgen
data_K(In3Au2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.29418036
_cell_length_b 8.29418036
_cell_length_c 4.50626800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000288
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_K(In3Au2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.29418036
_cell_length_b 8.29418036
_cell_length_c 4.50626800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
1.8885966134187923e-16,
0.4932905119211041,
4.1470943518856656
],
[
2.2531340000000024,
5.771078785691732,
1.7016218914731207
],
[
1.2805963812077668e-15,
3.344843678962024,
2.500749458842522
],
[
1.2805963812077668e-15,
3.344843... | [
[
4.506268,
0,
2.7592933411500727e-16
],
[
2.7500496737077384e-15,
7.182970686874464,
-4.147089818944511
],
[
0,
0,
8.29418036
]
] | [
19,
49,
49,
49,
49,
49,
49,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.263557 | 0 | 0 | 187 | 187 | [
"Au",
"In",
"K"
] |
mp-977413 | mp-977413 | HoCdHg2 | # generated using pymatgen
data_HoCdHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09379219
_cell_length_b 5.09379219
_cell_length_c 5.09379219
_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_HoCdHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20371000
_cell_length_b 7.20371000
_cell_length_c 7.20371000
_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
],
[
2.9409022920925127,
2.079531953545678,
5.09379219
],
[
4.41135343813877,
3.1192979303185164,
7.6406882849999995
],
[
1.4704511460462566,
1.0397659767728382,
2.5468960949999997
]
] | [
[
4.411353438138771,
0,
2.5468960949999997
],
[
1.4704511460462562,
4.159063907091355,
2.5468960949999997
],
[
0,
0,
5.09379219
]
] | [
67,
48,
80,
80
] | [
1,
1,
1
] | -0.35635 | 0 | 0 | 225 | 225 | [
"Cd",
"Hg",
"Ho"
] |
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