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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mvc-4675 | mvc-4675 | Zn(CuO2)2 | # generated using pymatgen
data_Zn(CuO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93285783
_cell_length_b 5.93285783
_cell_length_c 5.93285783
_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_Zn(CuO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39032801
_cell_length_b 8.39032801
_cell_length_c 8.39032801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7126685326071394,
1.2110395333313215,
2.966428915
],
[
3.425337065214279,
2.422079066662645,
5.9328578300000006
],
[
5.13800559782142,
1.8165592999969835,
8.899286745
],
[
5.9943398641249885,
4.238638366659627,
7.4160722875
],
[
3.4253370652142... | [
[
5.13800559782142,
0,
2.966428915
],
[
1.7126685326071382,
4.844158133325288,
2.9664289150000003
],
[
0,
0,
5.93285783
]
] | [
30,
30,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.084095 | 0 | 0.045567 | 227 | 227 | [
"Cu",
"O",
"Zn"
] |
mp-1080467 | mp-1080467 | KCd4P3 | # generated using pymatgen
data_KCd4P3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.19148169
_cell_length_b 12.19148169
_cell_length_c 12.19148173
_cell_angle_alpha 20.89110739
_cell_angle_beta 20.89110739
_cell_angle_gamma 20.89110835
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_KCd4P3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42065781
_cell_length_b 4.42065781
_cell_length_c 35.76399568
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.223608668612406,
1.9033270774976578,
6.897210975250806
],
[
5.864859536805307,
3.4628105051370546,
4.761811349881491
],
[
0.5823578004195057,
0.343843649858262,
9.032610600620119
],
[
4.502195022061483,
2.6582475028997092,
12.153283725719762
],
[
... | [
[
4.347397048761892,
0,
0.8014701102508056
],
[
2.0998202884629205,
3.8066541549953166,
0.8014701102508056
],
[
0,
0,
12.19148173
]
] | [
19,
48,
48,
48,
48,
15,
15,
15
] | [
1,
1,
1
] | -0.161508 | 0.1021 | 0.00917 | 166 | 166 | [
"Cd",
"K",
"P"
] |
mp-20947 | mp-20947 | CaRuO3 | # generated using pymatgen
data_CaRuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42890300
_cell_length_b 5.59399800
_cell_length_c 7.74820400
_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_CaRuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42890300
_cell_length_b 5.59399800
_cell_length_c 7.74820400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.792329113535,
3.117221821512,
1.9370510000000005
],
[
5.3510253864649995,
0.32022282151200004,
1.9370510000000005
],
[
2.636573886465,
2.476776178488,
5.811153000000001
],
[
0.07787761353499968,
5.273775178488,
5.811153000000001
],
[
-1.7126679... | [
[
5.428903,
0,
3.3242443409157315e-16
],
[
-3.4253358725683477e-16,
5.593998,
3.4253358725683477e-16
],
[
0,
0,
7.748204
]
] | [
20,
20,
20,
20,
44,
44,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.226691 | 0 | 0 | 62 | 62 | [
"Ca",
"O",
"Ru"
] |
mp-867689 | mp-867689 | LiCuS | # generated using pymatgen
data_LiCuS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82945700
_cell_length_b 4.09975400
_cell_length_c 6.17385200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LiCuS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82945700
_cell_length_b 4.09975400
_cell_length_c 6.17385200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
-1.1965980040649166e-16,
1.954192841394,
0.09743573226400012
],
[
1.9147284999999998,
2.145561158606,
3.184361732264
],
[
-2.36875750451915e-16,
3.8684745775979996,
2.0663326997320004
],
[
1.9147285,
0.23127942240199997,
5.153258699732
],
[
-4.85... | [
[
3.829457,
0,
2.344866128761213e-16
],
[
-2.5103753066957787e-16,
4.099754,
2.5103753066957787e-16
],
[
0,
0,
6.173852
]
] | [
3,
3,
29,
29,
16,
16
] | [
1,
1,
1
] | -0.830655 | 0.7926 | 0.0784 | 31 | 31 | [
"Li",
"Cu",
"S"
] |
mp-29326 | mp-29326 | La3(ReO5)2 | # generated using pymatgen
data_La3(ReO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59231774
_cell_length_b 5.59231774
_cell_length_c 7.22979082
_cell_angle_alpha 72.68868382
_cell_angle_beta 72.68868382
_cell_angle_gamma 89.49896027
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_La3(ReO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.94323599
_cell_length_b 7.87407599
_cell_length_c 7.22979082
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.77085535
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.0243752372584132,
3.9520463120378473,
5.278964702689583
],
[
3.8471848773162116,
1.3664491205125882,
5.278964702689583
],
[
0,
0,
0
],
[
3.0852661948826308,
3.3683201643337073,
8.074782791594206
],
[
1.7862939196919942,
1.9501752682167288,
... | [
[
5.338997199310588,
0,
1.6640692926895835
],
[
-0.4674370847359625,
5.318495432550436,
1.6640692926895835
],
[
0,
0,
7.22979082
]
] | [
57,
57,
57,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.065924 | 0 | 0 | 12 | 12 | [
"La",
"O",
"Re"
] |
mp-999132 | mp-999132 | SmTlTe2 | # generated using pymatgen
data_SmTlTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62517391
_cell_length_b 8.62517391
_cell_length_c 8.62517345
_cell_angle_alpha 30.46054645
_cell_angle_beta 30.46054645
_cell_angle_gamma 30.46054950
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmTlTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53164972
_cell_length_b 4.53164972
_cell_length_c 24.65633906
_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
],
[
3.1983368238481473,
1.9378677777528786,
5.503046187219159
],
[
4.7260927711693395,
2.8635329548876514,
8.516863011143707
],
[
1.6705808765269552,
1.0122026006181055,
2.48922936329461
]
] | [
[
4.372488181532411,
0,
1.1904594622191604
],
[
2.024185466163883,
3.875735555505756,
1.1904594622191604
],
[
0,
0,
8.62517345
]
] | [
62,
81,
52,
52
] | [
1,
1,
1
] | -1.279701 | 0.8335 | 0 | 166 | 166 | [
"Sm",
"Tl",
"Te"
] |
mp-1226593 | mp-1226593 | CeY(GaPd2)2 | # generated using pymatgen
data_CeY(GaPd2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70078700
_cell_length_b 7.13209100
_cell_length_c 7.45542700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_CeY(GaPd2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70078700
_cell_length_b 7.13209100
_cell_length_c 7.45542700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
5.126141969613,
3.5660455,
3.980944533482001
],
[
0.5746450303869998,
3.5660455,
0.25323103348200027
],
[
3.414531979946,
0,
3.4773006179240005
],
[
2.286255020054,
0,
7.205014117924001
],
[
3.414446468141,
3.5660455,
6.595272020729001
... | [
[
5.700787,
0,
3.490725276085421e-16
],
[
-4.367146207188823e-16,
7.132091,
4.367146207188823e-16
],
[
0,
0,
7.455427
]
] | [
58,
58,
39,
39,
31,
31,
31,
31,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.85537 | 0 | 0 | 26 | 26 | [
"Ce",
"Ga",
"Pd",
"Y"
] |
mp-1227350 | mp-1227350 | CaAgGe | # generated using pymatgen
data_CaAgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83850522
_cell_length_b 5.83850522
_cell_length_c 7.35953957
_cell_angle_alpha 51.69706671
_cell_angle_beta 51.69706671
_cell_angle_gamma 46.12653792
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaAgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.74370000
_cell_length_b 4.57443800
_cell_length_c 7.35953957
_cell_angle_alpha 90.00000000
_cell_angle_beta 132.35042613
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.6599382977497603,
3.7635950534402154,
3.1012035341683264
],
[
2.5102856889602525,
1.5927605441412171,
5.842973765121897
],
[
1.2608955797462673,
1.4390599202686178,
2.9077673657445864
],
[
4.909328406963747,
3.9172956773128145,
6.036409933545638
],
... | [
[
4.218587970224757,
0,
1.7688975577250163
],
[
1.9516360164852564,
5.356355597581434,
1.2604422935552542
],
[
0,
0,
5.914837448009953
]
] | [
20,
20,
47,
47,
32,
32
] | [
1,
1,
1
] | -0.441612 | 0 | 0.04821 | 12 | 12 | [
"Ag",
"Ca",
"Ge"
] |
mp-992 | mp-992 | CaGa2 | # generated using pymatgen
data_CaGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29842367
_cell_length_b 4.29842367
_cell_length_c 4.38786400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999493
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29842367
_cell_length_b 4.29842367
_cell_length_c 4.38786400
_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
],
[
2.149211999700598,
1.2408479997861326,
2.193932000000001
],
[
-5.291479846662708e-16,
2.481695999572266,
2.1939320000000007
]
] | [
[
4.298423999401195,
0,
1.2176444183595533e-15
],
[
-2.1492119997005985,
3.7225439993583986,
2.6320253944223595e-16
],
[
0,
0,
4.387864
]
] | [
20,
31,
31
] | [
1,
1,
1
] | -0.482974 | 0 | 0.03604 | 191 | 191 | [
"Ca",
"Ga"
] |
mp-20737 | mp-20737 | KNaEuNbO5 | # generated using pymatgen
data_KNaEuNbO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76114100
_cell_length_b 5.76114100
_cell_length_c 8.38872300
_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_KNaEuNbO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76114100
_cell_length_b 5.76114100
_cell_length_c 8.38872300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.8805705,
2.8805705,
3.527681442543291e-16
],
[
0,
0,
0
],
[
-1.7638407212716454e-16,
2.8805705,
2.0364715616490003
],
[
2.8805705,
0,
6.352251438351001
],
[
0,
0,
4.1943615
],
[
2.8805705,
2.8805705,
4.1943615
],
[
... | [
[
5.761141,
0,
3.527681442543291e-16
],
[
-3.527681442543291e-16,
5.761141,
3.527681442543291e-16
],
[
0,
0,
8.388723
]
] | [
19,
19,
11,
11,
63,
63,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.813619 | 0 | 0 | 129 | 129 | [
"Eu",
"K",
"Na",
"Nb",
"O"
] |
mp-1077741 | mp-1077741 | YbCu4Ag | # generated using pymatgen
data_YbCu4Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01633006
_cell_length_b 5.01633006
_cell_length_c 5.01633006
_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_YbCu4Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09416200
_cell_length_b 7.09416200
_cell_length_c 7.09416200
_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
],
[
2.8961766143055003,
3.577748821043867,
5.01633006
],
[
2.1750032986688934,
1.537962653454142,
3.7672212362544895
],
[
2.1750032986688934,
1.537962653454142,
6.265438883745509
],
[
4.338523245578715,
1.5379626534541415,
5.0163... | [
[
4.344269265727517,
0,
2.5081650300000002
],
[
1.4480897552425058,
4.095816342794975,
2.5081650300000002
],
[
0,
0,
5.01633006
]
] | [
70,
29,
29,
29,
29,
47
] | [
1,
1,
1
] | -0.2509 | 0 | 0 | 216 | 216 | [
"Ag",
"Cu",
"Yb"
] |
mp-1008349 | mp-1008349 | Co3Ni | # generated using pymatgen
data_Co3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51407100
_cell_length_b 3.51407100
_cell_length_c 3.51407100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_Co3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51407100
_cell_length_b 3.51407100
_cell_length_c 3.51407100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
1.7570355,
1.7570355,
2.1517479010632692e-16
],
[
1.7570355,
0,
1.7570355
],
[
-1.0758739505316346e-16,
1.7570355,
1.7570355
],
[
0,
0,
0
]
] | [
[
3.514071,
0,
2.1517479010632692e-16
],
[
-2.1517479010632692e-16,
3.514071,
2.1517479010632692e-16
],
[
0,
0,
3.514071
]
] | [
27,
27,
27,
28
] | [
1,
1,
1
] | 0.000082 | 0 | 0.025871 | 221 | 221 | [
"Co",
"Ni"
] |
mp-1067235 | mp-1067235 | BaSi | # generated using pymatgen
data_BaSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19828157
_cell_length_b 5.02903951
_cell_length_c 6.57141651
_cell_angle_alpha 112.49801427
_cell_angle_beta 89.14894188
_cell_angle_gamma 89.97380764
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_BaSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.14256873
_cell_length_b 5.02903951
_cell_length_c 4.19828157
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.93202066
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
3.0997878910887215,
1.685506433642178,
2.548784683000457
],
[
1.0710359367181632,
2.9607639986650085,
6.0106752599767646
],
[
3.158055842561108,
0.26204781804739896,
5.985225967049112
],
[
1.0127935764201033,
4.384152920691157,
2.574369778786724
]
] | [
[
4.1977963559828355,
0,
0.06382706870049572
],
[
-0.026959746068660407,
4.646237908641826,
1.9243141275614466
],
[
0,
0,
6.571384324609488
]
] | [
56,
56,
14,
14
] | [
1,
1,
1
] | -0.385268 | 0 | 0.000715 | 12 | 12 | [
"Ba",
"Si"
] |
mp-1219446 | mp-1219446 | SbAsPd | # generated using pymatgen
data_SbAsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32230700
_cell_length_b 6.32230700
_cell_length_c 6.32230700
_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_SbAsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32230700
_cell_length_b 6.32230700
_cell_length_c 6.32230700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.569086310941,
0.7532206890590001,
3.914374189059001
],
[
0.7532206890589999,
3.9143741890590005,
5.5690863109410005
],
[
3.914374189059,
5.569086310941,
0.7532206890590006
],
[
2.4079328109410003,
2.4079328109410003,
2.4079328109410003
],
[
0.7... | [
[
6.322307,
0,
3.8712965153884527e-16
],
[
-3.8712965153884527e-16,
6.322307,
3.8712965153884527e-16
],
[
0,
0,
6.322307
]
] | [
51,
51,
51,
51,
33,
33,
33,
33,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.393598 | 0 | 0.007523 | 198 | 198 | [
"As",
"Pd",
"Sb"
] |
mp-1227236 | mp-1227236 | CaCd3O4 | # generated using pymatgen
data_CaCd3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39622200
_cell_length_b 3.39622200
_cell_length_c 9.54532600
_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_CaCd3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39622200
_cell_length_b 3.39622200
_cell_length_c 9.54532600
_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
],
[
1.698111,
1.698111,
7.1306353364540005
],
[
0,
0,
4.772663
],
[
1.698111,
1.698111,
2.414690663546
],
[
0,
0,
2.391314160172
],
[
1.698111,
1.698111,
2.079586200746911e-16
],
[
0,
0,
7.15401183... | [
[
3.396222,
0,
2.079586200746911e-16
],
[
-2.079586200746911e-16,
3.396222,
2.079586200746911e-16
],
[
0,
0,
9.545326
]
] | [
20,
48,
48,
48,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.859976 | 0.0459 | 0.002933 | 123 | 123 | [
"Ca",
"Cd",
"O"
] |
mp-1245824 | mp-1245824 | AlIn2N3 | # generated using pymatgen
data_AlIn2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93982897
_cell_length_b 5.92574594
_cell_length_c 5.50003800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.92159429
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AlIn2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92574594
_cell_length_b 10.29620422
_cell_length_c 5.50003800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.690717590284,
1.7525884676699093,
4.9311669476769655
],
[
5.4407365902840015,
3.3833072654877205,
3.9926436880694434
],
[
2.679184010598001,
5.0757800736010195,
-0.9984798888346695
],
[
2.6791840105980005,
3.4132546735077622,
2.0526377968106737
],
... | [
[
5.500038,
0,
1.5580339613771e-15
],
[
8.259150254868377e-16,
5.135895733157629,
-2.9558484337935425
],
[
0,
0,
5.9398295347699746
]
] | [
13,
13,
49,
49,
49,
49,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.564948 | 0.8865 | 0.015749 | 36 | 36 | [
"Al",
"In",
"N"
] |
mp-1950 | mp-1950 | SrS2 | # generated using pymatgen
data_SrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81906225
_cell_length_b 5.81906225
_cell_length_c 5.81906225
_cell_angle_alpha 116.31544480
_cell_angle_beta 116.31544480
_cell_angle_gamma 96.50986788
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14007400
_cell_length_b 6.14007400
_cell_length_c 7.74886600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr... | [
[
-0.8010482568899088,
1.203104988403973,
1.2898324886577401
],
[
2.812870382733265,
3.609314965211919,
1.2898324883076469
],
[
3.490215711494468,
0.5873895422784955,
1.6196986360817505
],
[
0.6148168745568315,
2.993599519086441,
3.408581387658584
],
[... | [
[
5.216015153402991,
0,
-2.5796649776655736
],
[
-3.2041930275596355,
4.812419953615892,
-0.6597322953690395
],
[
0,
0,
5.81906225
]
] | [
38,
38,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.716532 | 1.4887 | 0.010663 | 140 | 140 | [
"S",
"Sr"
] |
mp-866029 | mp-866029 | Gd2IrPd | # generated using pymatgen
data_Gd2IrPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95055216
_cell_length_b 4.95055216
_cell_length_c 4.95055216
_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_Gd2IrPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00113801
_cell_length_b 7.00113801
_cell_length_c 7.00113801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.287303933319925,
3.031581684258276,
7.4258282399999995
],
[
1.429101311106642,
1.0105272280860929,
2.475276080000001
],
[
2.858202622213283,
2.021054456172184,
4.950552159999999
],
[
0,
0,
0
]
] | [
[
4.287303933319925,
0,
2.4752760799999995
],
[
1.4291013111066415,
4.042108912344368,
2.47527608
],
[
0,
0,
4.95055216
]
] | [
64,
64,
77,
46
] | [
1,
1,
1
] | -0.846792 | 0 | 0 | 225 | 225 | [
"Gd",
"Ir",
"Pd"
] |
mp-676562 | mp-676562 | Yb3Sm3S8 | # generated using pymatgen
data_Yb3Sm3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30713704
_cell_length_b 7.30713704
_cell_length_c 8.38152677
_cell_angle_alpha 55.11635028
_cell_angle_beta 55.11635028
_cell_angle_gamma 70.40034687
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Yb3Sm3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.94195401
_cell_length_b 8.42417601
_cell_length_c 8.38152677
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.41832512
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.829328716135446,
5.246704201375812,
-1.792106289586838
],
[
1.2752089192668463,
2.2491449282357725,
-1.8188745229694983
],
[
1.2605781134258298,
3.730599797942283,
1.8527705413450932
],
[
3.8530024856084633,
0.7435354795775431,
1.804478369806138
],
... | [
[
6.8628729316178845,
0,
-2.509029064360653
],
[
-3.464599453350357,
5.9936920475727575,
-2.3380457626076203
],
[
0,
0,
7.320574150992719
]
] | [
70,
70,
70,
62,
62,
62,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.287602 | 0 | 0.072588 | 5 | 5 | [
"S",
"Sm",
"Yb"
] |
mp-1079238 | mp-1079238 | ZrReSi | # generated using pymatgen
data_ZrReSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01334481
_cell_length_b 7.01334481
_cell_length_c 3.44419800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000760
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrReSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01334481
_cell_length_b 7.01334481
_cell_length_c 3.44419800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7220990000000014,
3.6139812391786506,
2.086533680454934
],
[
1.722099,
1.9251993510949415e-17,
2.84027840784342
],
[
1.722099000000001,
2.459753066638401,
-1.4201388776476946
],
[
5.90565147230023e-16,
1.5425220067111332,
0.890575768616105
],
[
... | [
[
3.444198,
0,
2.1089630281648578e-16
],
[
2.325370904884997e-15,
6.0737343058170525,
-3.506671599349341
],
[
0,
0,
7.01334481
]
] | [
40,
40,
40,
75,
75,
75,
14,
14,
14
] | [
1,
1,
1
] | -0.746346 | 0 | 0 | 189 | 189 | [
"Re",
"Si",
"Zr"
] |
mp-1220982 | mp-1220982 | NaLiGa2(SiO3)4 | # generated using pymatgen
data_NaLiGa2(SiO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52931410
_cell_length_b 6.52931410
_cell_length_c 5.34193779
_cell_angle_alpha 75.82608874
_cell_angle_beta 75.82608874
_cell_angle_gamma 84.02092799
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_NaLiGa2(SiO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.70285599
_cell_length_b 8.73970000
_cell_length_c 5.34193779
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.24169639
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
6.2222224252658895,
4.464329509117635,
3.707928701890503
],
[
2.9992798441955903,
1.753453934756822,
5.561422391090149
],
[
3.9220751351348278,
5.703616544833463,
1.9075757625581937
],
[
0.1494211733494051,
0.6396195753424854,
5.937674701929034
],
[
... | [
[
5.179312890932846,
0,
1.3080586110900898
],
[
1.477238265819781,
6.323538298376505,
0.6801272758992567
],
[
0,
0,
6.5293141
]
] | [
11,
3,
31,
31,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.868793 | 4.2721 | 0.036082 | 5 | 5 | [
"Ga",
"Li",
"Na",
"O",
"Si"
] |
mp-1105910 | mp-1105910 | Pu2Zn17 | # generated using pymatgen
data_Pu2Zn17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82510488
_cell_length_b 6.82510488
_cell_length_c 6.82510470
_cell_angle_alpha 82.64297794
_cell_angle_beta 82.64297794
_cell_angle_gamma 82.64296995
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pu2Zn17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.01300630
_cell_length_b 9.01300630
_cell_length_c 13.24898673
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.524482032704994,
2.252472648816515,
2.87138452354741
],
[
5.0128151879397755,
4.472691410803093,
5.701652760281575
],
[
0,
0,
3.41255235
],
[
0.38419002941180463,
3.3625820298098037,
7.262087845957246
],
[
3.3844585809105805,
4.422253925288... | [
[
6.768917161821161,
0,
0.8739662919144918
],
[
0.7683800588236093,
6.725164059619607,
0.8739662919144919
],
[
0,
0,
6.8251047
]
] | [
94,
94,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.158156 | 0 | 0 | 166 | 166 | [
"Pu",
"Zn"
] |
mp-2725 | mp-2725 | TbIr2 | # generated using pymatgen
data_TbIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37216740
_cell_length_b 5.37216740
_cell_length_c 5.37216740
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TbIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59739200
_cell_length_b 7.59739200
_cell_length_c 7.59739200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
1.550811147260866,
1.096589078567848,
2.686083700000001
],
[
3.1016222945217318,
2.193178157135697,
5.3721674
],
[
5.4278390154130305,
3.8380617749874686,
9.401292950000002
],
[
4.652433441782598,
1.644883617851772,
8.058251100000001
],
[
5.42783... | [
[
4.652433441782598,
0,
2.686083700000001
],
[
1.5508111472608663,
4.386356314271392,
2.6860837000000006
],
[
0,
0,
5.3721674
]
] | [
65,
65,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.81873 | 0 | 0 | 227 | 227 | [
"Tb",
"Ir"
] |
mp-567994 | mp-567994 | Er5(NiTe)2 | # generated using pymatgen
data_Er5(NiTe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70141010
_cell_length_b 7.70141010
_cell_length_c 14.85696500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.19019339
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Er5(NiTe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96184400
_cell_length_b 14.88457800
_cell_length_c 14.85696500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.9809219997804015,
6.839418937244206,
1.8660942318600022
],
[
9.68563753166195e-17,
0.6028700627320783,
12.99087076814
],
[
6.327221580812279e-16,
3.86978189589567,
5.508457485190001
],
[
9.68563753166195e-17,
0.6028700627320783,
9.294576731860001
],
... | [
[
3.961843999560801,
0,
1.1222990642962482e-15
],
[
-1.980921999780399,
7.442288999976285,
4.715753613943049e-16
],
[
0,
0,
14.856965
]
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
28,
28,
28,
28,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.905857 | 0 | 0 | 63 | 63 | [
"Er",
"Ni",
"Te"
] |
mp-1227539 | mp-1227539 | Ca2Al2O5 | # generated using pymatgen
data_Ca2Al2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38245050
_cell_length_b 5.41640924
_cell_length_c 8.23119301
_cell_angle_alpha 70.22850368
_cell_angle_beta 70.35050059
_cell_angle_gamma 88.37836026
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca2Al2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52716543
_cell_length_b 14.52762400
_cell_length_c 5.38245050
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.00383199
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.787326836444473,
2.949169702240059,
-0.3536885213815238
],
[
1.5633143399024978,
2.1241905858016037,
5.071787608715088
],
[
0.3167309733291354,
0.6705155891087384,
1.3758305555881305
],
[
4.033910203017834,
4.402844698932924,
3.342268531745434
],
[... | [
[
5.100163255624826,
0,
-1.7202058455093738
],
[
-0.7495220792778561,
5.073360288041662,
-1.7426190333960578
],
[
0,
0,
8.180923966238996
]
] | [
20,
20,
20,
20,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.386454 | 3.4014 | 0.047782 | 12 | 12 | [
"Al",
"Ca",
"O"
] |
mp-1226579 | mp-1226579 | CeSiGe | # generated using pymatgen
data_CeSiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15712100
_cell_length_b 4.09912000
_cell_length_c 8.00995351
_cell_angle_alpha 75.17446355
_cell_angle_beta 74.95977390
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeSiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09912000
_cell_length_b 4.15712100
_cell_length_c 14.91821000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8812790279080893,
0.9800849258691307,
2.8756030131063723
],
[
0.019330633686970564,
0.02105190528552026,
0.07303170002131518
],
[
0.45848202738315885,
2.6570652044523375,
1.732166532924026
],
[
2.1565922620310034,
2.3486189513209146,
0.1377071850038353... | [
[
3.962658006187046,
0,
-1.0488690577959232
],
[
-0.28553537218089786,
4.004547324618602,
-1.0787609951998265
],
[
0,
0,
8.009953510549174
]
] | [
58,
58,
14,
14,
32,
32
] | [
1,
1,
1
] | -0.582032 | 0 | 0.029619 | 74 | 74 | [
"Ce",
"Ge",
"Si"
] |
mp-1184371 | mp-1184371 | Gd2AgIr | # generated using pymatgen
data_Gd2AgIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02986832
_cell_length_b 5.02986832
_cell_length_c 5.02986832
_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_Gd2AgIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11330800
_cell_length_b 7.11330800
_cell_length_c 7.11330800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.355993742810556,
3.0801527143475145,
7.544802480000001
],
[
1.4519979142701855,
1.0267175714491719,
2.514934160000001
],
[
2.90399582854037,
2.0534351428983433,
5.02986832
],
[
0,
0,
0
]
] | [
[
4.355993742810556,
0,
2.5149341600000006
],
[
1.4519979142701855,
4.106870285796686,
2.5149341600000006
],
[
0,
0,
5.02986832
]
] | [
64,
64,
47,
77
] | [
1,
1,
1
] | -0.56221 | 0 | 0 | 225 | 225 | [
"Ag",
"Gd",
"Ir"
] |
mp-1080835 | mp-1080835 | V2GaC | # generated using pymatgen
data_V2GaC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93679245
_cell_length_b 2.93679245
_cell_length_c 12.88260700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001019
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V2GaC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93679245
_cell_length_b 2.93679245
_cell_length_c 12.88260700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4683959988349702,
0.847778999306256,
7.542779281107001
],
[
7.635403429259013e-17,
1.6955579986125122,
5.339827718893
],
[
7.635403429259013e-17,
1.6955579986125122,
1.101475781107001
],
[
1.4683959988349702,
0.847778999306256,
11.781131218893
],
[... | [
[
2.9367919976699404,
0,
8.319254648550181e-16
],
[
-1.468395998834971,
2.543336997918768,
1.798266736826307e-16
],
[
0,
0,
12.882607
]
] | [
23,
23,
23,
23,
31,
31,
6,
6
] | [
1,
1,
1
] | -0.51816 | 0 | 0 | 194 | 194 | [
"C",
"Ga",
"V"
] |
mp-1188158 | mp-1188158 | YSiPt2 | # generated using pymatgen
data_YSiPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54573900
_cell_length_b 6.94927300
_cell_length_c 7.36397700
_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_YSiPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54573900
_cell_length_b 6.94927300
_cell_length_c 7.36397700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.015914946673,
5.21195475,
0.20929895429400044
],
[
0.7569545533269997,
5.21195475,
3.891287454294
],
[
3.5298240533269998,
1.73731825,
7.154678045706001
],
[
4.7887844466730005,
1.73731825,
3.4726895457060003
],
[
3.5362293818719994,
5.2119... | [
[
5.545739,
0,
3.395785757628322e-16
],
[
-4.255202467925562e-16,
6.949273,
4.255202467925562e-16
],
[
0,
0,
7.363977
]
] | [
39,
39,
39,
39,
14,
14,
14,
14,
78,
78,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.158659 | 0 | 0 | 62 | 62 | [
"Pt",
"Si",
"Y"
] |
mp-862817 | mp-862817 | PaHgAu2 | # generated using pymatgen
data_PaHgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97760323
_cell_length_b 4.97760323
_cell_length_c 4.97760323
_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_PaHgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03939400
_cell_length_b 7.03939400
_cell_length_c 7.03939400
_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
],
[
2.8738205647596504,
2.0320980092549035,
4.977603230000001
],
[
1.4369102823798252,
1.0160490046274517,
2.4888016150000007
],
[
4.310730847139475,
3.0481470138823545,
7.4664048450000005
]
] | [
[
4.310730847139475,
0,
2.4888016150000003
],
[
1.4369102823798252,
4.064196018509805,
2.4888016150000003
],
[
0,
0,
4.97760323
]
] | [
91,
80,
79,
79
] | [
1,
1,
1
] | -0.300607 | 0 | 0 | 225 | 225 | [
"Au",
"Hg",
"Pa"
] |
mp-1518664 | mp-1518664 | KLaNb2O6 | # generated using pymatgen
data_KLaNb2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76687226
_cell_length_b 5.76687226
_cell_length_c 5.76687226
_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_KLaNb2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15558896
_cell_length_b 8.15558896
_cell_length_c 8.15558896
_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
],
[
3.329505251693185,
2.354315741468474,
5.766872259999999
],
[
4.994257877539778,
3.5314736122027117,
8.65030839
],
[
1.6647526258465923,
1.1771578707342367,
2.8834361299999993
],
[
3.329505251693185,
2.3543157414684743,
2.8834... | [
[
4.994257877539779,
0,
2.8834361299999998
],
[
1.6647526258465917,
4.708631482936949,
2.88343613
],
[
0,
0,
5.766872259999999
]
] | [
19,
57,
41,
41,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.051033 | 0 | 0.060012 | 225 | 225 | [
"K",
"La",
"Nb",
"O"
] |
mp-760490 | mp-760490 | Mg7Cu2O9 | # generated using pymatgen
data_Mg7Cu2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.95303484
_cell_length_b 7.95303484
_cell_length_c 7.35498387
_cell_angle_alpha 89.90326328
_cell_angle_beta 89.90326328
_cell_angle_gamma 21.84178142
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg7Cu2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.61800600
_cell_length_b 3.01346000
_cell_length_c 7.35498387
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.09852097
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.1419430022501116,
2.43415037815773,
3.148117545614168
],
[
0.819338354102423,
4.920822618484482,
4.246424818360885
],
[
0.16442997628334619,
2.457752486503955,
0.8521992515985742
],
[
2.468057685836627,
0.021616265637132457,
4.838288009476737
],
[
... | [
[
2.958885338280108,
0,
-0.5709104356591436
],
[
0.0023960180724263242,
7.354972996642211,
0.012417959634199588
],
[
0,
0,
7.953034839999999
]
] | [
12,
12,
12,
12,
12,
12,
12,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.521937 | 0 | 0.062414 | 12 | 12 | [
"Cu",
"Mg",
"O"
] |
mp-1189438 | mp-1189438 | TlBi2Cl7 | # generated using pymatgen
data_TlBi2Cl7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18424500
_cell_length_b 8.85961274
_cell_length_c 11.00165272
_cell_angle_alpha 76.10534887
_cell_angle_beta 72.57801490
_cell_angle_gamma 73.26864805
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_TlBi2Cl7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18424500
_cell_length_b 8.85961274
_cell_length_c 11.00165272
_cell_angle_alpha 76.10534887
_cell_angle_beta 72.57801490
_cell_angle_gamma 73.26864805
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9125355095772714,
5.617276047608494,
3.086675576327847
],
[
6.947690125850792,
2.7459846562413563,
12.193514384743628
],
[
2.3892114417662147,
1.1168549241742207,
2.6818676173092975
],
[
6.471014193661848,
7.246405779675631,
12.598322343762177
],
[... | [
[
6.8546714433816955,
0,
2.1510126971527854
],
[
2.0055541920463673,
8.363260703849852,
2.1275245439186894
],
[
0,
0,
11.00165272
]
] | [
81,
81,
83,
83,
83,
83,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.429422 | 3.3238 | 0 | 2 | 2 | [
"Bi",
"Cl",
"Tl"
] |
mp-1079468 | mp-1079468 | ZnCu2SnTe4 | # generated using pymatgen
data_ZnCu2SnTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57062377
_cell_length_b 7.57062377
_cell_length_c 7.57062377
_cell_angle_alpha 131.94347930
_cell_angle_beta 131.94347930
_cell_angle_gamma 70.31830985
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_ZnCu2SnTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16532200
_cell_length_b 6.16532200
_cell_length_c 12.37881199
_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
],
[
3.943497268845445,
1.3796799488651028,
1.274871762221871
],
[
0.5683631062206085,
4.139039846595308,
1.274871762525514
],
[
2.255930187533026,
2.759359897730205,
-2.5104401226263064
],
[
4.050477533111798,
4.9543755091766295,
... | [
[
5.631064350157863,
0,
-2.5104401229299516
],
[
-1.1192039750918095,
5.518719795460411,
-2.510440122322666
],
[
0,
0,
7.57062377
]
] | [
30,
29,
29,
50,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.434692 | 0 | 0.009805 | 121 | 121 | [
"Cu",
"Sn",
"Te",
"Zn"
] |
mp-1106099 | mp-1106099 | Y2MnCrO6 | # generated using pymatgen
data_Y2MnCrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74116800
_cell_length_b 5.36917600
_cell_length_c 9.18489653
_cell_angle_alpha 54.60280571
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y2MnCrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36917600
_cell_length_b 5.74116800
_cell_length_c 9.18489653
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.39719429
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.5821480991846837,
0.4263621003519999,
1.8823981412167161
],
[
0.10238263306659924,
3.296946100352,
1.8787792497719602
],
[
2.7869133653178824,
5.314805899648,
5.639956640760636
],
[
5.266678831435968,
2.444221899648,
5.643575532205392
],
[
0,
... | [
[
5.3690614645025665,
0,
0.035070063723410774
],
[
-3.515451507283606e-16,
5.741168,
3.515451507283606e-16
],
[
0,
0,
7.4872847182539415
]
] | [
39,
39,
39,
39,
25,
25,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.084997 | 0.9688 | 0.032775 | 14 | 14 | [
"Cr",
"Mn",
"O",
"Y"
] |
mp-1075902 | mp-1075902 | EuCuO3 | # generated using pymatgen
data_EuCuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82593500
_cell_length_b 3.82593500
_cell_length_c 3.82593500
_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_EuCuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82593500
_cell_length_b 3.82593500
_cell_length_c 3.82593500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9129674999999997,
1.9129675,
1.9129675000000002
],
[
0,
0,
0
],
[
1.9129675,
0,
1.1713547628739572e-16
],
[
-1.1713547628739572e-16,
1.9129675,
1.1713547628739572e-16
],
[
0,
0,
1.9129675
]
] | [
[
3.825935,
0,
2.3427095257479144e-16
],
[
-2.3427095257479144e-16,
3.825935,
2.3427095257479144e-16
],
[
0,
0,
3.825935
]
] | [
63,
29,
8,
8,
8
] | [
1,
1,
1
] | -1.976886 | 0 | 0.079808 | 221 | 221 | [
"Cu",
"Eu",
"O"
] |
mp-14344 | mp-14344 | Yb2(NiB2)3 | # generated using pymatgen
data_Yb2(NiB2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75559691
_cell_length_b 5.75559691
_cell_length_c 3.47112400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 96.30179263
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Yb2(NiB2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67993600
_cell_length_b 8.57474000
_cell_length_c 3.47112400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-2.54748382298516e-16,
4.160356806156384,
1.1105089927771454
],
[
-9.555074177418712e-17,
1.5604620342896145,
4.013322466125961
],
[
-2.708260611960809e-16,
4.422925228476334,
3.9613775681588423
],
[
-7.947306287662232e-17,
1.2978936119696645,
1.16245389... | [
[
3.471124,
0,
2.1254504480217787e-16
],
[
-3.5029912407270323e-16,
5.7208188404459985,
-0.631765451096893
],
[
0,
0,
5.75559691
]
] | [
70,
70,
28,
28,
28,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.427531 | 0 | 0.052463 | 65 | 65 | [
"Yb",
"Ni",
"B"
] |
mp-1025363 | mp-1025363 | Dy2Mo2C3 | # generated using pymatgen
data_Dy2Mo2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11793325
_cell_length_b 6.11793325
_cell_length_c 5.73306727
_cell_angle_alpha 68.44462699
_cell_angle_beta 68.44462699
_cell_angle_gamma 31.78961551
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Dy2Mo2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.76804200
_cell_length_b 3.35106200
_cell_length_c 5.73306727
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.45798255
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.1510739271764847,
0.9269272136132595,
4.042266696746715
],
[
1.4720663913949916,
4.371343788868944,
-0.9484260542873205
],
[
0.3102158216813792,
1.7300550269825195,
1.0893957852581062
],
[
2.312924496890097,
3.5682159754996836,
2.0044448572012907
],
... | [
[
3.222937938083085,
0,
-0.917762262549653
],
[
-0.5997976195116088,
5.298271002482203,
-2.1063303449909525
],
[
0,
0,
6.117933250000001
]
] | [
66,
66,
42,
42,
6,
6,
6
] | [
1,
1,
1
] | -0.351061 | 0 | 0 | 12 | 12 | [
"C",
"Dy",
"Mo"
] |
mp-989535 | mp-989535 | Cs2AlInH6 | # generated using pymatgen
data_Cs2AlInH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25371036
_cell_length_b 6.25371036
_cell_length_c 6.25371036
_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_Cs2AlInH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.84408201
_cell_length_b 8.84408201
_cell_length_c 8.84408201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.415872039669927,
3.829599845289225,
9.38056554
],
[
1.805290679889974,
1.276533281763077,
3.12685518
],
[
3.610581359779952,
2.553066563526151,
6.2537103599999995
],
[
0,
0,
0
],
[
4.3456632293989115,
1.5135038140564456,
7.5269095059027... | [
[
5.415872039669928,
0,
3.1268551799999993
],
[
1.8052906798899746,
5.106133127052299,
3.126855179999999
],
[
0,
0,
6.2537103599999995
]
] | [
55,
55,
13,
49,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.177224 | 0.888 | 0 | 225 | 225 | [
"Cs",
"Al",
"In",
"H"
] |
mp-1077589 | mp-1077589 | TaPS | # generated using pymatgen
data_TaPS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64898744
_cell_length_b 6.64898744
_cell_length_c 6.64898744
_cell_angle_alpha 149.88119913
_cell_angle_beta 138.19591328
_cell_angle_gamma 52.38046454
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaPS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45508400
_cell_length_b 4.74433600
_cell_length_c 11.93271999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
0.12445037131431347,
2.7432262608664146,
0.4625364694566471
],
[
2.7565519533456917,
1.6654326095081933,
3.596106967364168
],
[
1.3203121265248128,
3.3678009630323853,
4.907116795695629
],
[
1.5606901981351926,
1.0408579073422228,
-0.848473358874813
],... | [
[
3.3364259823456597,
0,
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],
[
-0.45542365768565396,
4.408658870374608,
-1.6926429968048444
],
[
0,
0,
6.64898744
]
] | [
73,
73,
15,
15,
16,
16
] | [
1,
1,
1
] | -0.947464 | 0 | 0.05575 | 71 | 71 | [
"P",
"S",
"Ta"
] |
mp-865904 | mp-865904 | BeSiIr2 | # generated using pymatgen
data_BeSiIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09199017
_cell_length_b 4.09199017
_cell_length_c 4.09199017
_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_BeSiIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78694800
_cell_length_b 5.78694800
_cell_length_c 5.78694800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.362511626170803,
1.670547991497432,
4.09199017
],
[
0,
0,
0
],
[
3.5437674392562033,
2.505821987246148,
6.1379852549999985
],
[
1.1812558130854012,
0.8352739957487167,
2.045995085000001
]
] | [
[
3.5437674392562037,
0,
2.0459950849999995
],
[
1.1812558130854003,
3.341095982994864,
2.045995085
],
[
0,
0,
4.091990169999999
]
] | [
4,
14,
77,
77
] | [
1,
1,
1
] | -0.663113 | 0 | 0 | 225 | 225 | [
"Be",
"Si",
"Ir"
] |
mp-1078235 | mp-1078235 | TmInPd | # generated using pymatgen
data_TmInPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79279710
_cell_length_b 7.79279710
_cell_length_c 3.69591100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999239
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmInPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79279710
_cell_length_b 7.79279710
_cell_length_c 3.69591100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8479555000000012,
4.013191086024269,
5.4757797908209636
],
[
1.8479555000000012,
2.735569686631299,
1.5793814105140633
],
[
1.8479555000000027,
6.748760772655567,
0.7376341059302265
],
[
3.695911000000001,
1.7844668309409495,
6.762534536788217
],
[... | [
[
3.695911,
0,
2.263092788041747e-16
],
[
2.583809425073516e-15,
6.748760772655568,
-3.8963994463673735
],
[
0,
0,
7.7927971
]
] | [
69,
69,
69,
49,
49,
49,
46,
46,
46
] | [
1,
1,
1
] | -0.810885 | 0 | 0 | 189 | 189 | [
"In",
"Pd",
"Tm"
] |
mp-27413 | mp-27413 | Mo8P5 | # generated using pymatgen
data_Mo8P5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20590800
_cell_length_b 6.58427600
_cell_length_c 9.47263667
_cell_angle_alpha 70.62504408
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_Mo8P5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58427600
_cell_length_b 3.20590800
_cell_length_c 9.47263667
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.37495592
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.628227702020777e-18,
0.02659097632320541,
0.01356320949578515
],
[
-8.99400882054835e-17,
1.4688331079312562,
6.872944470541657
],
[
-3.007759882014719e-16,
4.912044655012104,
0.6340615122076656
],
[
-1.3616182522281317e-16,
2.223691358481717,
2.13025... | [
[
3.205908,
0,
1.9630524852804464e-16
],
[
-3.803381691242317e-16,
6.2113936751239285,
-2.184325767097584
],
[
0,
0,
9.47263667
]
] | [
42,
42,
42,
42,
42,
42,
42,
42,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.49292 | 0 | 0.021613 | 6 | 6 | [
"Mo",
"P"
] |
mp-1188133 | mp-1188133 | Tm2Te3 | # generated using pymatgen
data_Tm2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.38596499
_cell_length_b 13.73155876
_cell_length_c 7.46242485
_cell_angle_alpha 79.51709108
_cell_angle_beta 69.81431443
_cell_angle_gamma 30.66859449
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tm2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.63568200
_cell_length_b 12.17276200
_cell_length_c 26.07005601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.14369124242173456,
5.661410695537093,
7.552700704292324
],
[
-0.6129545962063304,
4.537859131401533,
3.4633978155351577
],
[
4.2007489678081225,
6.237737435891305,
8.97144707447137
],
[
0.3783229193140324,
0.5617757820677804,
2.0446514443785837
],
... | [
[
7.337871184467831,
0,
-1.3577301215525455
],
[
-2.7587992973456736,
6.799513217959084,
-1.3577301195974967
],
[
0,
0,
13.73155876
]
] | [
69,
69,
69,
69,
69,
69,
69,
69,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.623312 | 0.5788 | 0 | 70 | 70 | [
"Te",
"Tm"
] |
mp-619501 | mp-619501 | U2Te3 | # generated using pymatgen
data_U2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29704300
_cell_length_b 11.70933079
_cell_length_c 12.05867481
_cell_angle_alpha 90.04215274
_cell_angle_beta 90.00095504
_cell_angle_gamma 90.00060498
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_U2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29704300
_cell_length_b 11.70933079
_cell_length_c 12.05867481
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2228209182925314,
3.6579471113170423,
11.872569879809305
],
[
3.222822689577591,
5.857942421957034,
3.654296272398404
],
[
3.2228484343967447,
2.1960141392490407,
5.840360181268232
],
[
1.0743842810997415,
11.685686487980938,
2.3857058679130505
],
... | [
[
4.297042999403052,
0,
-0.00007162565866802822
],
[
0.00012378116314681607,
11.70932762044662,
0.008614601913681004
],
[
0,
0,
12.05867481
]
] | [
92,
92,
92,
92,
92,
92,
92,
92,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.898285 | 0 | 0 | 62 | 62 | [
"Te",
"U"
] |
mp-973606 | mp-973606 | Nd2IrAu | # generated using pymatgen
data_Nd2IrAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13465165
_cell_length_b 5.13465165
_cell_length_c 5.13465165
_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_Nd2IrAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26149400
_cell_length_b 7.26149400
_cell_length_c 7.26149400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.4467387684836845,
3.1443191373599313,
7.701977475
],
[
1.482246256161228,
1.048106379119977,
2.5673258250000006
],
[
0,
0,
0
],
[
2.9644925123224564,
2.096212758239955,
5.13465165
]
] | [
[
4.4467387684836845,
0,
2.5673258249999997
],
[
1.4822462561612273,
4.192425516479908,
2.5673258249999997
],
[
0,
0,
5.13465165
]
] | [
60,
60,
77,
79
] | [
1,
1,
1
] | -0.678177 | 0 | 0.056989 | 225 | 225 | [
"Nd",
"Ir",
"Au"
] |
mp-558536 | mp-558536 | RbCdAuS2 | # generated using pymatgen
data_RbCdAuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91933700
_cell_length_b 6.96972000
_cell_length_c 13.96045200
_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_RbCdAuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91933700
_cell_length_b 6.96972000
_cell_length_c 13.96045200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.277869333878,
5.22729,
5.82023147680964e-16
],
[
4.277869333878,
1.74243,
6.980226
],
[
1.6414676661219996,
5.22729,
6.980226
],
[
1.6414676661219998,
1.74243,
2.072039722729253e-16
],
[
-2.4002312310933325e-16,
3.9198750737999997,
10.4... | [
[
5.919337,
0,
3.624548555062248e-16
],
[
-4.267722644476645e-16,
6.96972,
4.267722644476645e-16
],
[
0,
0,
13.960452
]
] | [
37,
37,
37,
37,
48,
48,
48,
48,
79,
79,
79,
79,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.89762 | 2.3551 | 0.012663 | 54 | 54 | [
"Au",
"Cd",
"Rb",
"S"
] |
mp-626497 | mp-626497 | Al(HO)3 | # generated using pymatgen
data_Al(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17301876
_cell_length_b 5.17301876
_cell_length_c 4.78538257
_cell_angle_alpha 89.71456911
_cell_angle_beta 89.71456911
_cell_angle_gamma 121.60911432
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Al(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04669600
_cell_length_b 9.03168599
_cell_length_c 4.78538257
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.58515865
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.02898623379894375,
1.5416408737935043,
2.560124619316178
],
[
0.04188320868340611,
2.9881693111251697,
5.144299135880518
],
[
3.4299049064137344,
0.9264497580124252,
4.523623478687023
],
[
3.4601916306643443,
4.323417519414406,
3.617107120480654
],
... | [
[
4.785323189691697,
0,
0.023839283938375328
],
[
0.039277654252612586,
4.40539307373038,
2.461728988854771
],
[
0,
0,
5.173018760000001
]
] | [
13,
13,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.024091 | 4.7127 | 0.037216 | 8 | 8 | [
"Al",
"H",
"O"
] |
mp-1205713 | mp-1205713 | Ba2YUO6 | # generated using pymatgen
data_Ba2YUO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23902940
_cell_length_b 6.23902940
_cell_length_c 6.23902940
_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_Ba2YUO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.82331999
_cell_length_b 8.82331999
_cell_length_c 8.82331999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.403157955357983,
3.8206096300556704,
9.3585441
],
[
1.8010526517859942,
1.2735365433518895,
3.1195147000000003
],
[
3.6021053035719888,
2.5470730867037803,
6.2390294
],
[
0,
0,
0
],
[
2.680567897443256,
3.850323784685157,
4.642879791509... | [
[
5.403157955357983,
0,
3.1195147000000008
],
[
1.8010526517859944,
5.094146173407561,
3.1195147000000003
],
[
0,
0,
6.239029399999999
]
] | [
56,
56,
39,
92,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.647127 | 0.8788 | 0 | 225 | 225 | [
"Ba",
"O",
"U",
"Y"
] |
mp-1218464 | mp-1218464 | Sr4TlFe2O9 | # generated using pymatgen
data_Sr4TlFe2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.53832552
_cell_length_b 15.53408552
_cell_length_c 3.85134810
_cell_angle_alpha 82.94261554
_cell_angle_beta 82.81743279
_cell_angle_gamma 14.23995167
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Sr4TlFe2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42238600
_cell_length_b 5.47076400
_cell_length_c 30.59132200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.172199309611837,
2.2238887474619484,
2.004282609903583
],
[
1.5587705864215007,
1.595339804671682,
12.583423733713701
],
[
2.6299431388442502,
2.6950262952286703,
5.710211845574027
],
[
1.0989164539015182,
1.1262617952562,
8.877494498046243
],
[
... | [
[
3.822168727343179,
0,
-0.4731895909656625
],
[
-0.09305073011321859,
3.8210359021153315,
-0.47318958541443296
],
[
0,
0,
15.534085520000001
]
] | [
38,
38,
38,
38,
81,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.351035 | 0 | 0 | 42 | 42 | [
"Fe",
"O",
"Sr",
"Tl"
] |
mp-16565 | mp-16565 | CdCu2SnSe4 | # generated using pymatgen
data_CdCu2SnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15000723
_cell_length_b 7.15000723
_cell_length_c 7.15000723
_cell_angle_alpha 131.14388338
_cell_angle_beta 131.14388338
_cell_angle_gamma 71.58457805
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_CdCu2SnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91377600
_cell_length_b 5.91377600
_cell_length_c 11.59935000
_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
],
[
0.5129671880536419,
3.951411901049028,
1.1293594740758541
],
[
3.760577173912284,
1.3171373003496758,
1.1293594743111641
],
[
2.136772180982963,
2.634274600699352,
4.704363089193508
],
[
1.6951355595286803,
2.0898121891284074,
... | [
[
5.384382166841606,
0,
-2.44564414057118
],
[
-1.1108378048756797,
5.268549201398706,
-2.445644141041802
],
[
0,
0,
7.15000723
]
] | [
48,
29,
29,
50,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.604602 | 0.1728 | 0.005518 | 121 | 121 | [
"Cd",
"Cu",
"Sn",
"Se"
] |
mp-1205555 | mp-1205555 | USiOs2C | # generated using pymatgen
data_USiOs2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99469680
_cell_length_b 5.99469680
_cell_length_c 6.99482700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 142.55016318
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_USiOs2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84889400
_cell_length_b 11.35480400
_cell_length_c 6.99482700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-4.605679410593487e-16,
5.0863163228984085,
5.246120250000001
],
[
1.924446999870264,
0.5910856770149832,
1.7487067499999998
],
[
1.9244469998702638,
2.5809469491606274,
5.246120250000001
],
[
-3.2703033062409385e-16,
3.0964550507527644,
1.74870674999999... | [
[
3.848893999740527,
0,
1.0903029334226934e-15
],
[
-1.924446999870264,
5.677401999913392,
3.6706931239894405e-16
],
[
0,
0,
6.994827
]
] | [
92,
92,
14,
14,
76,
76,
76,
76,
6,
6
] | [
1,
1,
1
] | -0.288008 | 0 | 0.018189 | 63 | 63 | [
"C",
"Os",
"Si",
"U"
] |
mp-1030119 | mp-1030119 | MoWS4 | # generated using pymatgen
data_MoWS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18965812
_cell_length_b 3.18965812
_cell_length_c 35.79230900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000256
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MoWS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18965812
_cell_length_b 3.18965812
_cell_length_c 35.79230900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.594828998289068,
0.9207749989787118,
32.43069533872001
],
[
3.260481515673695e-16,
1.8415499979574244,
3.3616136612800047
],
[
1.594828998289068,
0.9207749989787118,
10.086559014672
],
[
3.260481515673695e-16,
1.8415499979574244,
25.705749985328
],
... | [
[
3.1896579965781346,
0,
9.035565724903675e-16
],
[
-1.5948289982890669,
2.7623249969361363,
1.953102303516182e-16
],
[
0,
0,
35.792309
]
] | [
42,
42,
74,
74,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.175692 | 1.2622 | 0.002073 | 164 | 164 | [
"Mo",
"S",
"W"
] |
mp-754199 | mp-754199 | BaSrI4 | # generated using pymatgen
data_BaSrI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.27111497
_cell_length_b 9.27111497
_cell_length_c 8.51340733
_cell_angle_alpha 68.85790966
_cell_angle_beta 68.85790966
_cell_angle_gamma 108.08056495
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaSrI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.88829999
_cell_length_b 15.00863799
_cell_length_c 8.51340733
_cell_angle_alpha 90.00000000
_cell_angle_beta 127.89552135
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
6.0426141890808,
0.13863677446697292,
-2.0771112074025315
],
[
-1.3446642307540972,
7.3181604752625296,
4.954438743927136
],
[
3.715551647268421,
2.7466665261543644,
3.70714755646202
],
[
0.9823983110582825,
4.710130723575138,
-0.8298200199374169
],
... | [
[
7.9403598712741195,
0,
-3.0706334006451153
],
[
-3.2424099129474158,
7.456797249729501,
-3.3231540328302818
],
[
0,
0,
9.271114970000001
]
] | [
56,
56,
38,
38,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.964912 | 2.8453 | 0.041529 | 15 | 15 | [
"Ba",
"I",
"Sr"
] |
mp-567296 | mp-567296 | CdI2 | # generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33237045
_cell_length_b 4.33237045
_cell_length_c 22.16084400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000690
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33237045
_cell_length_b 4.33237045
_cell_length_c 22.16084400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.538336539532888e-16,
2.501295332492924,
14.77806962562
],
[
2.166184999081038,
1.2506476662464618,
7.382774374379999
],
[
0,
0,
0
],
[
2.166184999081038,
1.2506476662464618,
20.434226161428
],
[
2.166184999081038,
1.2506476662464618,
13... | [
[
4.332369998162074,
0,
1.2272605371795168e-15
],
[
-2.166184999081036,
3.751942998739386,
2.652811802156539e-16
],
[
0,
0,
22.160844
]
] | [
48,
48,
48,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.837589 | 2.3808 | 0.001519 | 164 | 164 | [
"Cd",
"I"
] |
mp-19802 | mp-19802 | TbCoO3 | # generated using pymatgen
data_TbCoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20259300
_cell_length_b 5.46816300
_cell_length_c 7.44666900
_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_TbCoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20259300
_cell_length_b 5.46816300
_cell_length_c 7.44666900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6928205160560004,
3.1086670699889996,
1.8616672500000004
],
[
5.1110689839439996,
0.37458556998899994,
1.8616672500000004
],
[
2.5097724839440003,
2.359495930011,
5.58500175
],
[
0.0915240160559997,
5.093577430011,
5.58500175
],
[
-1.6741420787... | [
[
5.202593,
0,
3.1856694323582133e-16
],
[
-3.348284157582994e-16,
5.468163,
3.348284157582994e-16
],
[
0,
0,
7.446669
]
] | [
65,
65,
65,
65,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.627874 | 1.4222 | 0 | 62 | 62 | [
"Co",
"O",
"Tb"
] |
mp-554769 | mp-554769 | MoSBr | # generated using pymatgen
data_MoSBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12881015
_cell_length_b 7.12881015
_cell_length_c 7.12881015
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MoSBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.08166000
_cell_length_b 10.08166000
_cell_length_c 10.08166000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.981057103350569,
4.936352817629703,
9.2948848564572
],
[
6.981057103350569,
4.936352817629703,
12.0915455935428
],
[
4.5590778592679255,
4.936352817629703,
10.693215225
],
[
6.173730688656354,
2.6528888877844965,
10.693215225
],
[
2.15491188613... | [
[
6.173730688656354,
0,
3.5644050750000007
],
[
2.057910229552118,
5.820649113557868,
3.5644050750000003
],
[
0,
0,
7.128810149999999
]
] | [
42,
42,
42,
42,
16,
16,
16,
16,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.10751 | 0.8951 | 0.016334 | 216 | 216 | [
"Mo",
"S",
"Br"
] |
mp-966800 | mp-966800 | InP | # generated using pymatgen
data_InP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21045836
_cell_length_b 4.21045836
_cell_length_c 6.90218400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000559
_symmetry_Int_Tables_number 1
_chemical_formula_structural In... | # generated using pymatgen
data_InP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21045836
_cell_length_b 4.21045836
_cell_length_c 6.90218400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In... | [
[
-6.739223255094645e-16,
2.4309093360225007,
3.4509608585040006
],
[
2.1052290021232465,
1.2154546680112501,
6.902052858504001
],
[
-6.739223255094645e-16,
2.4309093360225007,
0.8628972393120011
],
[
2.1052290021232465,
1.2154546680112501,
4.3139892393120... | [
[
4.210458004246493,
0,
1.1927256799985895e-15
],
[
-2.1052290021232474,
3.6463640040337504,
2.5781621767586067e-16
],
[
0,
0,
6.902184
]
] | [
49,
49,
15,
15
] | [
1,
1,
1
] | -0.201505 | 0.5138 | 0.004288 | 186 | 186 | [
"In",
"P"
] |
mp-1209398 | mp-1209398 | Rb3LuV2O8 | # generated using pymatgen
data_Rb3LuV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02337185
_cell_length_b 6.02337185
_cell_length_c 7.93865200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999840
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Rb3LuV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02337185
_cell_length_b 6.02337185
_cell_length_c 7.93865200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.011685997834587,
1.738797665496334,
2.3510000351920004
],
[
-2.2290954251580985e-16,
3.477595330992669,
5.587651964808001
],
[
0,
0,
0
],
[
0,
0,
3.969326
],
[
3.011685997834587,
1.738797665496334,
5.864766490172001
],
[
-2.2290... | [
[
6.023371995669173,
0,
1.7062824168233618e-15
],
[
-3.011685997834587,
5.216392996489002,
3.6882515280883856e-16
],
[
0,
0,
7.938652
]
] | [
37,
37,
37,
71,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.733925 | 3.3815 | 0 | 164 | 164 | [
"Lu",
"O",
"Rb",
"V"
] |
mp-1189696 | mp-1189696 | Si5Ir4 | # generated using pymatgen
data_Si5Ir4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65278700
_cell_length_b 5.94335235
_cell_length_c 12.45142482
_cell_angle_alpha 100.03414556
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Si5Ir4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94335235
_cell_length_b 3.65278700
_cell_length_c 12.45142482
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.03414556
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9131967499999998,
3.762172997331826,
7.266869090523277
],
[
2.73959025,
2.0902703823872106,
4.14901546302962
],
[
0.9131967499999997,
5.211378436791373,
4.3591999349364405
],
[
2.73959025,
0.6410649429276638,
7.056684618616457
],
[
0.9131967499... | [
[
3.652787,
0,
2.2366869537585316e-16
],
[
-3.5835880260820183e-16,
5.852443379719037,
-1.0355402664471025
],
[
0,
0,
12.45142482
]
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
77,
77,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.640351 | 0 | 0.028298 | 11 | 11 | [
"Ir",
"Si"
] |
mp-1211832 | mp-1211832 | K2MnI4 | # generated using pymatgen
data_K2MnI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.07318285
_cell_length_b 8.36149000
_cell_length_c 9.86922858
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.96442592
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2MnI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.07318285
_cell_length_b 8.36149000
_cell_length_c 9.86922858
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.96442592
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.683583486814588,
2.0903725,
4.898555030594457
],
[
5.99601714273359,
6.2711175,
2.480690517299231
],
[
2.0403086156577306,
2.0903725,
0.008012003337387259
],
[
5.639292013890448,
6.2711175,
7.3712335445563015
],
[
5.947366872745403,
2.09037... | [
[
7.679600629548179,
0,
-2.489983032106312
],
[
-5.119935982301301e-16,
8.36149,
5.119935982301301e-16
],
[
0,
0,
9.86922858
]
] | [
19,
19,
19,
19,
25,
25,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.274346 | 2.0705 | 0 | 11 | 11 | [
"I",
"K",
"Mn"
] |
mp-1103293 | mp-1103293 | ZrSiOs | # generated using pymatgen
data_ZrSiOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08040600
_cell_length_b 6.43995800
_cell_length_c 7.50722100
_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_ZrSiOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08040600
_cell_length_b 6.43995800
_cell_length_c 7.50722100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0201015,
0.09434538469999999,
6.124158167949
],
[
1.0201014999999998,
3.3143243847000003,
5.136673332051001
],
[
3.0603044999999995,
6.345612615299999,
1.3830628320510008
],
[
3.0603045,
3.1256336153,
2.3705476679490007
],
[
1.0201014999999998,... | [
[
4.080406,
0,
2.4985280735608273e-16
],
[
-3.943336975671695e-16,
6.439958,
3.943336975671695e-16
],
[
0,
0,
7.507221
]
] | [
40,
40,
40,
40,
14,
14,
14,
14,
76,
76,
76,
76
] | [
1,
1,
1
] | -0.80814 | 0 | 0 | 62 | 62 | [
"Os",
"Si",
"Zr"
] |
mp-558387 | mp-558387 | TeOF2 | # generated using pymatgen
data_TeOF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36548200
_cell_length_b 5.45577100
_cell_length_c 5.69715767
_cell_angle_alpha 83.57474074
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TeOF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45577100
_cell_length_b 8.36548200
_cell_length_c 5.69715767
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.42525926
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
2.613558488898987,
1.9690704738242815,
7.131966582654
],
[
0.0777882568437261,
5.4618086404624835,
0.7470459080820001
],
[
2.204660510226929,
3.692301529764714,
2.9492255826540017
],
[
4.7404307422821885,
0.19956336312651207,
4.929786908082001
],
[
... | [
[
5.455771,
0,
3.3406962460154773e-16
],
[
-0.637552000874085,
5.661372003588996,
3.4885029524016464e-16
],
[
0,
0,
8.365482
]
] | [
52,
52,
52,
52,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.117958 | 4.2002 | 0 | 4 | 4 | [
"F",
"O",
"Te"
] |
mp-1187376 | mp-1187376 | TbSmRh2 | # generated using pymatgen
data_TbSmRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92261437
_cell_length_b 4.92261437
_cell_length_c 4.92261437
_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_TbSmRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96162800
_cell_length_b 6.96162800
_cell_length_c 6.96162800
_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
],
[
2.8420727316362195,
2.0096489011653453,
4.922614369999998
],
[
4.26310909745433,
3.014473351748019,
7.383921554999999
],
[
1.4210363658181095,
1.004824450582672,
2.461307184999999
]
] | [
[
4.26310909745433,
0,
2.4613071849999995
],
[
1.4210363658181098,
4.019297802330692,
2.461307185
],
[
0,
0,
4.922614369999999
]
] | [
65,
62,
45,
45
] | [
1,
1,
1
] | -0.778884 | 0 | 0.011415 | 225 | 225 | [
"Rh",
"Sm",
"Tb"
] |
mp-10760 | mp-10760 | MgSe | # generated using pymatgen
data_MgSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89681739
_cell_length_b 3.89681739
_cell_length_c 3.89681739
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | # generated using pymatgen
data_MgSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51093200
_cell_length_b 5.51093200
_cell_length_c 5.51093200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | [
[
0,
0,
0
],
[
2.2498285690993147,
1.5908690377173529,
3.8968173900000007
]
] | [
[
3.374742853648972,
0,
1.9484086950000004
],
[
1.1249142845496574,
3.1817380754347044,
1.9484086950000001
],
[
0,
0,
3.8968173899999994
]
] | [
12,
34
] | [
1,
1,
1
] | -1.470346 | 1.9792 | 0.019046 | 225 | 225 | [
"Mg",
"Se"
] |
mp-996960 | mp-996960 | AgNO2 | # generated using pymatgen
data_AgNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62195413
_cell_length_b 4.62195413
_cell_length_c 7.56114136
_cell_angle_alpha 66.08049508
_cell_angle_beta 66.08049508
_cell_angle_gamma 66.45627243
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | # generated using pymatgen
data_AgNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73248601
_cell_length_b 5.06542200
_cell_length_c 7.56114136
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.99309445
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.7763163504302393,
3.910302323176118,
4.012457469674361
],
[
-0.023093343515513568,
2.260163338114342,
1.3317024483966071
],
[
2.6269852521382733,
1.4819626580338578,
4.223910293975109
],
[
2.7870220974989968,
0.023272230403573804,
1.1733357070966595
... | [
[
4.509066707092963,
0,
-1.0152720870830032
],
[
-2.0715818109438806,
4.054395540692323,
-0.795541061168268
],
[
0,
0,
7.084800577574541
]
] | [
47,
47,
7,
7,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.500871 | 1.4771 | 0.068376 | 5 | 5 | [
"Ag",
"N",
"O"
] |
mp-756542 | mp-756542 | MnVO4 | # generated using pymatgen
data_MnVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93619708
_cell_length_b 5.93619708
_cell_length_c 5.93619708
_cell_angle_alpha 121.25597145
_cell_angle_beta 119.57524054
_cell_angle_gamma 89.28788465
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82315000
_cell_length_b 5.97426800
_cell_length_c 8.44705801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
3.3833142548972024,
2.4388082968108398,
5.861115247426204
],
[
4.229326325456198,
4.877616593621678,
10.294166554779867
],
[
5.098574179671298,
1.7948068227217817,
8.749736773155824
],
[
1.6680543301231068,
3.082809770899897,
2.972493721696586
],
[
... | [
[
5.07460436867641,
0,
2.856127880145079
],
[
1.692024141117994,
4.877616593621679,
2.9299055350131846
],
[
0,
0,
5.936197079694145
]
] | [
25,
25,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.122968 | 1.712 | 0.077757 | 74 | 74 | [
"Mn",
"O",
"V"
] |
mp-6408 | mp-6408 | ZnCu2GeS4 | # generated using pymatgen
data_ZnCu2GeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54921957
_cell_length_b 6.54921957
_cell_length_c 6.54921957
_cell_angle_alpha 131.94124357
_cell_angle_beta 131.94124357
_cell_angle_gamma 70.32184212
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_ZnCu2GeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33375000
_cell_length_b 5.33375000
_cell_length_c 10.70847000
_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
],
[
3.4115475272119524,
1.1935746686333293,
1.1026800793910434
],
[
0.4916224297178228,
3.580724005899988,
1.1026800793452223
],
[
1.9515849784648873,
2.3871493372666586,
-2.171929705631867
],
[
3.3964643362911087,
4.1545039949040765... | [
[
4.871510075959017,
0,
-2.1719297055860465
],
[
-0.9683401190292419,
4.774298674533317,
-2.171929705677688
],
[
0,
0,
6.54921957
]
] | [
30,
29,
29,
32,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.699064 | 0.3483 | 0 | 121 | 121 | [
"Zn",
"Cu",
"Ge",
"S"
] |
mp-5577 | mp-5577 | Ce(GeRh)2 | # generated using pymatgen
data_Ce(GeRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02381776
_cell_length_b 6.02381776
_cell_length_c 6.02381776
_cell_angle_alpha 139.43235235
_cell_angle_beta 139.43235235
_cell_angle_gamma 58.71621342
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ce(GeRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17656400
_cell_length_b 4.17656400
_cell_length_c 10.50038799
_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
],
[
2.1053796825996076,
2.4156104580152236,
-0.32729475284507553
],
[
1.2770552033736233,
1.4652311553244668,
3.4553265653453353
],
[
2.8043897682025887,
0.9702104033349226,
1.564015906233965
],
[
0.5780451177706428,
2.91063121000476... | [
[
3.917562093418561,
0,
-1.4478929737821997
],
[
-0.5351272074453299,
3.8808416133396917,
-1.4478929737175412
],
[
0,
0,
6.02381776
]
] | [
58,
32,
32,
45,
45
] | [
1,
1,
1
] | -0.856931 | 0 | 0 | 139 | 139 | [
"Ce",
"Ge",
"Rh"
] |
mp-1220165 | mp-1220165 | NdCuSi | # generated using pymatgen
data_NdCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12592177
_cell_length_b 4.12592177
_cell_length_c 4.13622200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999631
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12592177
_cell_length_b 4.12592177
_cell_length_c 4.13622200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.2670465505305313e-16,
2.382102000278121,
4.136222000000001
],
[
0,
0,
2.068111
],
[
2.0629610000602607,
1.1910510001390602,
2.0681110000000005
]
] | [
[
4.125922000120521,
0,
1.168778579017218e-15
],
[
-2.0629610000602607,
3.5731530004171805,
2.526398444581441e-16
],
[
0,
0,
4.136222
]
] | [
60,
29,
14
] | [
1,
1,
1
] | -0.567933 | 0 | 0.025022 | 187 | 187 | [
"Cu",
"Nd",
"Si"
] |
mp-1222704 | mp-1222704 | LaZnAgP2 | # generated using pymatgen
data_LaZnAgP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22923616
_cell_length_b 4.22923616
_cell_length_c 6.86538700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000251
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LaZnAgP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22923616
_cell_length_b 4.22923616
_cell_length_c 6.86538700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.2417180795293e-18,
2.4417506663213953,
6.779562797113001
],
[
2.114617999774273,
1.2208753331606976,
2.5726458743490013
],
[
0,
0,
4.384297926683
],
[
0,
0,
1.738563142332001
],
[
2.114617999774273,
1.2208753331606976,
5.121084394136001... | [
[
4.229235999548545,
0,
1.1980450531387708e-15
],
[
-2.114617999774273,
3.662625999482093,
2.589660263091122e-16
],
[
0,
0,
6.865387
]
] | [
57,
30,
47,
15,
15
] | [
1,
1,
1
] | -0.717613 | 0.599 | 0.008392 | 156 | 156 | [
"Ag",
"La",
"P",
"Zn"
] |
mp-36903 | mp-36903 | KNO3 | # generated using pymatgen
data_KNO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45672400
_cell_length_b 4.64109000
_cell_length_c 7.04007194
_cell_angle_alpha 75.61712109
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_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 4.64109000
_cell_length_b 5.45672400
_cell_length_c 7.04007194
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.38287891
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
0.9999711530707909,
1.364181,
5.122902580858926
],
[
3.4956551645039777,
4.092543,
0.7643205395514764
],
[
0.8227535636319935,
1.364181,
1.3915182472437089
],
[
3.6728727539427743,
4.092543,
4.495704873166695
],
[
3.297951005935991,
5.1920510... | [
[
4.495626317574769,
0,
-1.1528488195895965
],
[
-3.341279790215271e-16,
5.456724,
3.341279790215271e-16
],
[
0,
0,
7.04007194
]
] | [
19,
19,
7,
7,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.41919 | 2.9765 | 0.0075 | 11 | 11 | [
"K",
"N",
"O"
] |
mp-1187560 | mp-1187560 | TlSn | # generated using pymatgen
data_TlSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44732546
_cell_length_b 3.44732546
_cell_length_c 5.79437081
_cell_angle_alpha 83.48618278
_cell_angle_beta 83.48618278
_cell_angle_gamma 60.24608353
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl... | # generated using pymatgen
data_TlSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96352601
_cell_length_b 3.46014000
_cell_length_c 5.79437081
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.53636335
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl... | [
[
3.4064061843633553,
1.9936769907335767,
1.9621382515338144
],
[
1.6959628450094917,
0.9926009754078732,
4.614388534703521
]
] | [
[
3.425071344099685,
0,
0.39107430878464566
],
[
1.677287480555513,
2.986271993597463,
0.39107430878464566
],
[
0,
0,
5.79437081
]
] | [
81,
50
] | [
1,
1,
1
] | 0.053919 | 0 | 0.053919 | 8 | 8 | [
"Sn",
"Tl"
] |
mp-13975 | mp-13975 | Er2SeO2 | # generated using pymatgen
data_Er2SeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80690350
_cell_length_b 3.80690350
_cell_length_c 6.78189000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999136
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Er2SeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80690350
_cell_length_b 3.80690350
_cell_length_c 6.78189000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
8.213095390024258e-16,
2.1979166648260025,
1.9776126877800007
],
[
1.9034519985785243,
1.098958332413001,
4.804277312220001
],
[
0,
0,
0
],
[
8.213095390024258e-16,
2.1979166648260025,
4.243082696610001
],
[
1.9034519985785243,
1.098958332413... | [
[
3.806903997157048,
0,
1.0784081337752414e-15
],
[
-1.9034519985785228,
3.2968749972390032,
2.3310560929689277e-16
],
[
0,
0,
6.78189
]
] | [
68,
68,
34,
8,
8
] | [
1,
1,
1
] | -3.507646 | 2.1792 | 0 | 164 | 164 | [
"Er",
"O",
"Se"
] |
mp-12985 | mp-12985 | PrCo2B2C | # generated using pymatgen
data_PrCo2B2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67469861
_cell_length_b 5.67469861
_cell_length_c 5.67469861
_cell_angle_alpha 142.08727779
_cell_angle_beta 142.08727779
_cell_angle_gamma 54.69735264
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_PrCo2B2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68682800
_cell_length_b 3.68682800
_cell_length_c 10.08084400
_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
],
[
2.5123164738221173,
0.8656317231705801,
1.6396909229409875
],
[
0.5631943033813446,
2.5968951695117406,
1.6396909229398817
],
[
1.9996294461005928,
2.251258810030406,
0.14704751264371196
],
[
1.0758813311028692,
1.211268082651914... | [
[
3.4868775590425027,
0,
-1.1976583820584594
],
[
-0.41136678183904146,
3.462526892682321,
-1.1976583820606714
],
[
0,
0,
5.67469861
]
] | [
59,
27,
27,
5,
5,
6
] | [
1,
1,
1
] | -0.337589 | 0 | 0.060079 | 139 | 139 | [
"Pr",
"Co",
"B",
"C"
] |
mp-862635 | mp-862635 | ScSbRh2 | # generated using pymatgen
data_ScSbRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57868753
_cell_length_b 4.57868753
_cell_length_c 4.57868753
_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_ScSbRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47524200
_cell_length_b 6.47524200
_cell_length_c 6.47524200
_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
],
[
2.643506477980682,
1.8692413566907085,
4.57868753
],
[
3.965259716971023,
2.8038620350360617,
6.868031295
],
[
1.321753238990341,
0.9346206783453538,
2.289343765
]
] | [
[
3.9652597169710235,
0,
2.2893437650000004
],
[
1.3217532389903404,
3.738482713381415,
2.2893437650000004
],
[
0,
0,
4.578687529999999
]
] | [
21,
51,
45,
45
] | [
1,
1,
1
] | -0.784835 | 0 | 0.026813 | 225 | 225 | [
"Sc",
"Sb",
"Rh"
] |
mp-1185415 | mp-1185415 | LiNdIn2 | # generated using pymatgen
data_LiNdIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24076151
_cell_length_b 5.24076151
_cell_length_c 5.24076151
_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_LiNdIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41155600
_cell_length_b 7.41155600
_cell_length_c 7.41155600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.02575506855713,
2.139531927186314,
5.2407615100000005
],
[
0,
0,
0
],
[
4.538632602835695,
3.20929789077947,
7.861142265000001
],
[
1.5128775342785652,
1.0697659635931576,
2.6203807550000007
]
] | [
[
4.538632602835695,
0,
2.6203807550000007
],
[
1.5128775342785648,
4.279063854372627,
2.6203807550000002
],
[
0,
0,
5.24076151
]
] | [
3,
60,
49,
49
] | [
1,
1,
1
] | -0.388253 | 0 | 0.035453 | 225 | 225 | [
"In",
"Li",
"Nd"
] |
mp-1212088 | mp-1212088 | HoAlRh | # generated using pymatgen
data_HoAlRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22779600
_cell_length_b 6.87257100
_cell_length_c 7.95238800
_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_HoAlRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22779600
_cell_length_b 6.87257100
_cell_length_c 7.95238800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0569489999999997,
3.646077602346,
1.4314934591040003
],
[
3.1708469999999997,
3.226493397654,
6.520894540896001
],
[
3.1708469999999993,
6.662778897653999,
5.407687459104
],
[
1.056949,
0.209792102346,
2.544700540896
],
[
1.0569489999999997,
... | [
[
4.227796,
0,
2.5887784194239916e-16
],
[
-4.208236038531462e-16,
6.872571,
4.208236038531462e-16
],
[
0,
0,
7.952388
]
] | [
67,
67,
67,
67,
13,
13,
13,
13,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.931286 | 0 | 0 | 62 | 62 | [
"Al",
"Ho",
"Rh"
] |
mp-22671 | mp-22671 | Pr7O12 | # generated using pymatgen
data_Pr7O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96394512
_cell_length_b 6.96394512
_cell_length_c 6.96394457
_cell_angle_alpha 99.52174807
_cell_angle_beta 99.52174807
_cell_angle_gamma 99.52175052
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pr7O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.63192569
_cell_length_b 10.63192569
_cell_length_c 9.86687573
_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
],
[
3.9874000453727954,
0.9344324801937063,
1.2352528268689116
],
[
0.5436859075822855,
2.0257952246210813,
3.728126896918063
],
[
1.2390031683522127,
4.093502246819328,
-0.08051863272031703
],
[
1.5192929371924375,
5.797305004092053... | [
[
6.868002029626055,
0,
-1.1519894771325845
],
[
-1.3613090470608222,
6.73173748428576,
-1.1519894771325845
],
[
0,
0,
6.96394457
]
] | [
59,
59,
59,
59,
59,
59,
59,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.405883 | 0 | 0.03434 | 148 | 148 | [
"O",
"Pr"
] |
mp-865594 | mp-865594 | Y2CuIr | # generated using pymatgen
data_Y2CuIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89100245
_cell_length_b 4.89100245
_cell_length_c 4.89100245
_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_Y2CuIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91692200
_cell_length_b 6.91692200
_cell_length_c 6.91692200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.2357323716719275,
2.995115083300598,
7.336503675
],
[
1.4119107905573092,
0.9983716944335327,
2.445501225
],
[
2.8238215811146183,
1.9967433888670658,
4.891002449999999
],
[
0,
0,
0
]
] | [
[
4.235732371671928,
0,
2.4455012250000006
],
[
1.4119107905573083,
3.9934867777341307,
2.445501225
],
[
0,
0,
4.891002449999999
]
] | [
39,
39,
29,
77
] | [
1,
1,
1
] | -0.580232 | 0 | 0.014567 | 225 | 225 | [
"Y",
"Cu",
"Ir"
] |
mp-862852 | mp-862852 | PaNi3 | # generated using pymatgen
data_PaNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27696634
_cell_length_b 5.27696634
_cell_length_c 4.70336100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000422
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PaNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27696634
_cell_length_b 5.27696634
_cell_length_c 4.70336100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1758402500000011,
3.046657807348972,
2.243951694592134e-7
],
[
3.5275207500000003,
1.5233289036744857,
2.638483282197585
],
[
3.527520750000001,
3.8418324484092463,
-1.3772879317779159
],
[
3.5275207500000003,
1.4563039552417125,
-0.0000025312221665103... | [
[
4.703361,
0,
2.8799779969422474e-16
],
[
1.749650807633653e-15,
4.569986711023458,
-2.638482833407246
],
[
0,
0,
5.27696634
]
] | [
91,
91,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.410688 | 0 | 0 | 194 | 194 | [
"Ni",
"Pa"
] |
mp-30500 | mp-30500 | TiCd | # generated using pymatgen
data_TiCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.91092900
_cell_length_b 2.91092900
_cell_length_c 9.10728100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | # generated using pymatgen
data_TiCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.91092900
_cell_length_b 2.91092900
_cell_length_c 9.10728100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | [
[
-8.912149705988014e-17,
1.4554645,
3.57633817589
],
[
1.4554645,
0,
5.53094282411
],
[
-8.912149705988014e-17,
1.4554645,
7.869847408687
],
[
1.4554645,
0,
1.2374335913130001
]
] | [
[
2.910929,
0,
1.7824299411976027e-16
],
[
-1.7824299411976027e-16,
2.910929,
1.7824299411976027e-16
],
[
0,
0,
9.107281
]
] | [
22,
22,
48,
48
] | [
1,
1,
1
] | -0.051851 | 0 | 0.000349 | 129 | 129 | [
"Ti",
"Cd"
] |
mp-1184244 | mp-1184244 | ErSbRh2 | # generated using pymatgen
data_ErSbRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69353015
_cell_length_b 4.69353015
_cell_length_c 4.69353015
_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_ErSbRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63765399
_cell_length_b 6.63765399
_cell_length_c 6.63765399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.064716343328187,
2.8741884899671466,
7.040295225
],
[
1.35489460853248,
0.9580666622403683,
2.346765075
],
[
0,
0,
0
],
[
2.709810895552125,
1.916125659978097,
4.693530149999999
]
] | [
[
4.064716343328187,
0,
2.3467650750000004
],
[
1.3549054477760623,
3.8322513199561965,
2.346765075
],
[
0,
0,
4.69353015
]
] | [
68,
51,
45,
45
] | [
1,
1,
1
] | -0.744728 | 0 | 0.057794 | 225 | 225 | [
"Er",
"Rh",
"Sb"
] |
mp-550 | mp-550 | Al12Mo | # generated using pymatgen
data_Al12Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56783967
_cell_length_b 6.56783967
_cell_length_c 6.56783967
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Al12Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58388800
_cell_length_b 7.58388800
_cell_length_c 7.58388800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8979768935014856,
3.709098079492621,
0.02403172489825834
],
[
4.859290932689955,
0.9983533485639748,
2.2133159931505926
],
[
1.5310601124162808,
0.6551779316685574,
4.4025936943924195
],
[
2.485723746274322,
0.9983479859453399,
0.5349505407318511
],
... | [
[
6.192218625738483,
0,
-2.1892798909706586
],
[
-3.0961093128692427,
5.362618634487884,
-2.1892798895146712
],
[
0,
0,
6.56783967
]
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
42
] | [
1,
1,
1
] | -0.119413 | 0 | 0.011446 | 204 | 204 | [
"Al",
"Mo"
] |
mp-485 | mp-485 | ZrNi3 | # generated using pymatgen
data_ZrNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31563753
_cell_length_b 5.31563753
_cell_length_c 4.30518600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999412
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31563753
_cell_length_b 5.31563753
_cell_length_c 4.30518600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0762965000000007,
1.5344924703498501,
2.6578186075221635
],
[
3.2288895000000015,
3.0689849406997003,
-3.149556740830275e-7
],
[
1.0762965000000015,
3.8866745468524355,
-1.4162749419956757
],
[
3.2288895000000006,
0.7168028641971138,
1.241538832676006
... | [
[
4.305186,
0,
2.6361661273169984e-16
],
[
1.7624729522161577e-15,
4.60347741104955,
-2.6578192374335106
],
[
0,
0,
5.31563753
]
] | [
40,
40,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.458456 | 0 | 0 | 194 | 194 | [
"Zr",
"Ni"
] |
mp-752737 | mp-752737 | Mn2OF3 | # generated using pymatgen
data_Mn2OF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20124637
_cell_length_b 6.20124637
_cell_length_c 4.86193400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000396
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn2OF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20124637
_cell_length_b 6.20124637
_cell_length_c 4.86193400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4309670000000008,
2.6852183386231654,
-1.5503114069110266
],
[
2.4309670000000008,
2.685218338623166,
1.5503117780889726
],
[
2.430967000000002,
5.370436677246331,
3.7117794482455224e-7
],
[
0,
0,
0
],
[
1.6771144094320014,
3.58029111816422... | [
[
4.861934,
0,
2.9770759553828437e-16
],
[
2.0561085762074554e-15,
5.370436677246331,
-3.1006228138220546
],
[
0,
0,
6.201246369999999
]
] | [
25,
25,
25,
25,
8,
8,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.610075 | 0 | 0.067626 | 164 | 164 | [
"F",
"Mn",
"O"
] |
mp-1223695 | mp-1223695 | InSnTe2 | # generated using pymatgen
data_InSnTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74007081
_cell_length_b 7.74007081
_cell_length_c 7.74007114
_cell_angle_alpha 33.73270350
_cell_angle_beta 33.73270350
_cell_angle_gamma 33.73270429
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_InSnTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49141199
_cell_length_b 4.49141199
_cell_length_c 21.87829828
_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
],
[
3.124885362139663,
1.914811959073183,
5.173175193751828
],
[
1.5658613056560124,
0.9595007838198176,
2.575311774883559
],
[
4.683909418623314,
2.870123134326548,
7.7710386126201
]
] | [
[
4.298209952869341,
0,
1.3031396237518282
],
[
1.9515607714099856,
3.829623918146366,
1.3031396237518282
],
[
0,
0,
7.74007114
]
] | [
49,
50,
52,
52
] | [
1,
1,
1
] | -0.507953 | 0 | 0 | 166 | 166 | [
"In",
"Sn",
"Te"
] |
mp-1102478 | mp-1102478 | ErAsPt | # generated using pymatgen
data_ErAsPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26637017
_cell_length_b 4.26637017
_cell_length_c 15.44737900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000266
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErAsPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26637017
_cell_length_b 4.26637017
_cell_length_c 15.44737900
_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,
7.7236895
],
[
0,
0,
0
],
[
0,
0,
11.58553425
],
[
0,
0,
3.86184475
],
[
2.1331849992334035,
1.2315949995618334,
1.790413015616001
],
[
2.862018030544678e-16,
2.463189999123667,
13.656965984384
],
[
2.8620180... | [
[
4.266369998466807,
0,
1.2085642589036023e-15
],
[
-2.133184999233404,
3.6947849986855004,
2.612398286334125e-16
],
[
0,
0,
15.447379
]
] | [
68,
68,
68,
68,
33,
33,
33,
33,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.183762 | 0 | 0.007778 | 194 | 194 | [
"As",
"Er",
"Pt"
] |
mp-2195 | mp-2195 | LuMg | # generated using pymatgen
data_LuMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72794500
_cell_length_b 3.72794500
_cell_length_c 3.72794500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu... | # generated using pymatgen
data_LuMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72794500
_cell_length_b 3.72794500
_cell_length_c 3.72794500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu... | [
[
1.8639724999999998,
1.8639725,
1.8639725000000003
],
[
0,
0,
0
]
] | [
[
3.727945,
0,
2.28270795582369e-16
],
[
-2.28270795582369e-16,
3.727945,
2.28270795582369e-16
],
[
0,
0,
3.727945
]
] | [
71,
12
] | [
1,
1,
1
] | -0.046062 | 0 | 0 | 221 | 221 | [
"Lu",
"Mg"
] |
mp-1185615 | mp-1185615 | MgZnNi2 | # generated using pymatgen
data_MgZnNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17344180
_cell_length_b 4.17344180
_cell_length_c 4.17344180
_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_MgZnNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90213800
_cell_length_b 5.90213800
_cell_length_c 5.90213800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4095377466772367,
1.7038004802004267,
4.173441799999999
],
[
0,
0,
0
],
[
3.6143066200158556,
2.5557007203006408,
6.2601626999999995
],
[
1.2047688733386186,
0.8519002401002139,
2.0867209
]
] | [
[
3.6143066200158547,
0,
2.0867208999999995
],
[
1.2047688733386193,
3.4076009604008544,
2.0867208999999995
],
[
0,
0,
4.1734418
]
] | [
12,
30,
28,
28
] | [
1,
1,
1
] | -0.206842 | 0 | 0.019069 | 225 | 225 | [
"Mg",
"Ni",
"Zn"
] |
mp-1215885 | mp-1215885 | Zr3(MnNi2)2 | # generated using pymatgen
data_Zr3(MnNi2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98737147
_cell_length_b 4.94885087
_cell_length_c 12.26135395
_cell_angle_alpha 90.18975818
_cell_angle_beta 90.00196727
_cell_angle_gamma 119.49535707
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Zr3(MnNi2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94885087
_cell_length_b 4.98737147
_cell_length_c 12.26135395
_cell_angle_alpha 90.00196727
_cell_angle_beta 90.18975818
_cell_angle_gamma 119.49535707
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.4604690813083616,
1.4594368784562435,
1.0401832004562064
],
[
0.0017726922292944341,
0.01789785321200206,
9.205276108491859
],
[
-0.007672315826343247,
2.907426597339349,
5.128624160414314
],
[
2.500934556677407,
1.4335516253145584,
4.083952639268951
... | [
[
4.9488237287577075,
0,
0.01639009409427841
],
[
-2.4555614879066443,
4.3409782226539075,
0.00017124308898839243
],
[
0,
0,
12.26135395
]
] | [
40,
40,
40,
40,
40,
40,
25,
25,
25,
25,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.323723 | 0 | 0.043781 | 2 | 2 | [
"Mn",
"Ni",
"Zr"
] |
mp-985207 | mp-985207 | Dy(Al2Cr)4 | # generated using pymatgen
data_Dy(Al2Cr)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79825625
_cell_length_b 6.79825625
_cell_length_c 6.79825625
_cell_angle_alpha 97.89803488
_cell_angle_beta 97.89803488
_cell_angle_gamma 136.48372831
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Dy(Al2Cr)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.92924200
_cell_length_b 8.92924200
_cell_length_c 5.04008200
_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
],
[
5.200701593416227,
4.91197046620838,
7.364483459979872
],
[
2.8601960615523274,
1.401957105984952,
6.430331169388702
],
[
3.1305104071349037,
4.182749715185483,
5.753062346575208
],
[
5.471015939735177,
2.131177857007848,
6.6... | [
[
4.681011064657274,
0,
1.8683045815533168
],
[
2.3405055314926493,
6.313927572193331,
0.9341522904429951
],
[
0,
0,
6.79825625
]
] | [
66,
13,
13,
13,
13,
13,
13,
13,
13,
24,
24,
24,
24
] | [
1,
1,
1
] | -0.211898 | 0 | 0.01135 | 139 | 139 | [
"Al",
"Cr",
"Dy"
] |
mp-1187209 | mp-1187209 | Ta2TiW | # generated using pymatgen
data_Ta2TiW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60584467
_cell_length_b 4.60584467
_cell_length_c 4.60584467
_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_Ta2TiW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51364800
_cell_length_b 6.51364800
_cell_length_c 6.51364800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9887784901051537,
2.820492319004394,
6.9087670050000005
],
[
1.3295928300350515,
0.9401641063347985,
2.302922335
],
[
2.659185660070103,
1.8803282126695966,
4.605844670000001
],
[
0,
0,
0
]
] | [
[
3.988778490105154,
0,
2.3029223350000003
],
[
1.3295928300350506,
3.7606564253391905,
2.3029223350000003
],
[
0,
0,
4.605844669999999
]
] | [
73,
73,
22,
74
] | [
1,
1,
1
] | -0.02562 | 0 | 0.012667 | 225 | 225 | [
"Ta",
"Ti",
"W"
] |
mp-24589 | mp-24589 | K2HBrO | # generated using pymatgen
data_K2HBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31704500
_cell_length_b 6.83197000
_cell_length_c 8.59334752
_cell_angle_alpha 71.85496436
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2HBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83197000
_cell_length_b 4.31704500
_cell_length_c 8.59334752
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.14503564
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0792612499999998,
1.8885297073011666,
-0.31431028700666086
],
[
3.2377837499999997,
4.603694896764157,
6.780022083658119
],
[
3.2377837499999997,
4.581991389912767,
1.7962474304780736
],
[
1.0792612499999998,
1.9102332141525562,
4.669464366173385
],
... | [
[
4.317045,
0,
2.6434276705125427e-16
],
[
-3.9753410403571455e-16,
6.492224604065323,
-2.127635723348542
],
[
0,
0,
8.59334752
]
] | [
19,
19,
19,
19,
1,
1,
35,
35,
8,
8
] | [
1,
1,
1
] | -1.744739 | 3.5348 | 0 | 11 | 11 | [
"Br",
"H",
"K",
"O"
] |
mp-977250 | mp-977250 | Pm5Mg | # generated using pymatgen
data_Pm5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.33546075
_cell_length_b 9.33546075
_cell_length_c 5.82263300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 157.10467950
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pm5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70566800
_cell_length_b 18.29949000
_cell_length_c 5.82263300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.02083285941546308,
8.020790756493187e-32,
0.10287772747277833
],
[
2.450414241457974,
8.43841476571726e-33,
2.765280847719135
],
[
1.2156278552638051,
8.43841476571726e-33,
6.003066055796552
],
[
2.014035570124659,
2.9113164999999994,
0.610336817758467... | [
[
3.6319489915382097,
0,
-0.7354738931696284
],
[
9.363508008054623e-16,
5.822633,
3.565334433029875e-16
],
[
0,
0,
9.33546075
]
] | [
61,
61,
61,
61,
61,
12
] | [
1,
1,
1
] | 0.036614 | 0 | 0.07167 | 38 | 38 | [
"Mg",
"Pm"
] |
mp-29678 | mp-29678 | AgBiS2 | # generated using pymatgen
data_AgBiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78526032
_cell_length_b 6.78526032
_cell_length_c 6.78526100
_cell_angle_alpha 34.72572267
_cell_angle_beta 34.72572267
_cell_angle_gamma 34.72571731
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AgBiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04974440
_cell_length_b 4.04974440
_cell_length_c 19.10906993
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.804442818951557,
1.7247815945220968,
4.601164868516511
],
[
0,
0,
0
],
[
4.221208068886419,
2.5961171091323374,
6.855232216690895
],
[
1.3876775690166958,
0.8534460799118571,
2.347097520342129
]
] | [
[
3.8652137958810657,
0,
1.2085343685165115
],
[
1.7436718420220485,
3.4495631890441936,
1.2085343685165113
],
[
0,
0,
6.785261
]
] | [
47,
83,
16,
16
] | [
1,
1,
1
] | -0.473349 | 0.6481 | 0.020311 | 166 | 166 | [
"Ag",
"Bi",
"S"
] |
mp-22311 | mp-22311 | EuNi5 | # generated using pymatgen
data_EuNi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00740171
_cell_length_b 5.00740171
_cell_length_c 3.89005900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999612
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_EuNi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00740171
_cell_length_b 5.00740171
_cell_length_c 3.89005900
_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
],
[
3.8900590000000004,
1.445512419120395,
2.503700757111672
],
[
3.890059000000001,
2.891024838240789,
-1.957766564606334e-7
],
[
1.9450295000000009,
2.1682686286805914,
-1.2518505743324921
],
[
1.9450295000000009,
2.168268628680591... | [
[
3.890059,
0,
2.381974151422177e-16
],
[
1.6602730805263545e-15,
4.336537257361183,
-2.5037011486649847
],
[
0,
0,
5.00740171
]
] | [
63,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.118704 | 0 | 0 | 191 | 191 | [
"Eu",
"Ni"
] |
mp-760012 | mp-760012 | NaCr4O8 | # generated using pymatgen
data_NaCr4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98833200
_cell_length_b 7.14550558
_cell_length_c 7.10686847
_cell_angle_alpha 92.61469149
_cell_angle_beta 102.13656543
_cell_angle_gamma 77.93005041
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaCr4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.85396836
_cell_length_b 9.85396836
_cell_length_c 2.98833200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.461134536068655,
1.8699736118544486e-17,
0.3124386388771978
],
[
1.195867425619436,
3.3811608286618626,
1.552973223522887
],
[
2.213125128025322,
5.6715251023249476,
3.9412163854322473
],
[
2.172795416173456,
1.2764891848374813,
4.129834539818882
],
... | [
[
2.92226907213731,
0,
0.6248772777543956
],
[
1.4636514720614682,
6.948014287162429,
0.30066806749673314
],
[
0,
0,
7.14550558
]
] | [
11,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.105881 | 0.107 | 0.050957 | 87 | 87 | [
"Cr",
"Na",
"O"
] |
mp-1103280 | mp-1103280 | YGaIr | # generated using pymatgen
data_YGaIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41208000
_cell_length_b 6.83966500
_cell_length_c 7.71260000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YGaIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41208000
_cell_length_b 6.83966500
_cell_length_c 7.71260000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
1.1030199999999994,
6.726201797315,
2.3693569956000005
],
[
1.1030199999999997,
3.306369297315,
1.4869430044000003
],
[
3.3090599999999997,
0.113463202685,
5.3432430044000006
],
[
3.3090599999999997,
3.533295702685,
6.2256569956000005
],
[
1.1030... | [
[
4.41208,
0,
2.701619824791027e-16
],
[
-4.188086924745091e-16,
6.839665,
4.188086924745091e-16
],
[
0,
0,
7.7126
]
] | [
39,
39,
39,
39,
31,
31,
31,
31,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.873755 | 0 | 0 | 62 | 62 | [
"Ga",
"Ir",
"Y"
] |
mp-560699 | mp-560699 | VBiPbO5 | # generated using pymatgen
data_VBiPbO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83139700
_cell_length_b 7.31773256
_cell_length_c 7.32906674
_cell_angle_alpha 106.28982320
_cell_angle_beta 97.95068685
_cell_angle_gamma 112.39444378
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_VBiPbO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83139700
_cell_length_b 7.31773256
_cell_length_c 7.32906674
_cell_angle_alpha 106.28982320
_cell_angle_beta 97.95068685
_cell_angle_gamma 112.39444378
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.2883044233775948,
4.364794303491375,
2.789756980600509
],
[
3.025887769936287,
2.478880297700134,
5.377604111759026
],
[
5.674621886721386,
0.06689627263620211,
-0.6808211900258165
],
[
0.725686283838124,
0.4826488870575766,
3.54750848769749
],
[
... | [
[
5.775342608940447,
0,
-0.8066031992038939
],
[
-3.1016462866423438,
6.302051119755263,
-2.0525963597924815
],
[
0,
0,
7.32906674
]
] | [
23,
23,
83,
83,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.023519 | 2.9338 | 0 | 1 | 1 | [
"Bi",
"O",
"Pb",
"V"
] |
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