ids stringlengths 4 10 | material_id stringlengths 4 10 | pretty_formula stringlengths 1 17 | cif stringlengths 689 1.73k | cif.conv stringlengths 696 5.07k | pos listlengths 1 20 | cell listlengths 3 3 | atomic_numbers listlengths 1 20 | pbc listlengths 3 3 | formation_energy_per_atom float64 -5.15 0.08 | band_gap float64 0 11.8 | e_above_hull float64 0 0.08 | spacegroup.number int64 1 229 | spacegroup.number.conv int64 1 229 | elements listlengths 1 7 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-1185092 | mp-1185092 | LaZn2Ag | # generated using pymatgen
data_LaZn2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93411475
_cell_length_b 4.93411475
_cell_length_c 4.93411475
_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_LaZn2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97789200
_cell_length_b 6.97789200
_cell_length_c 6.97789200
_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
],
[
4.2730687186875045,
3.0215158674600455,
7.401172125
],
[
1.4243562395625011,
1.0071719558200145,
2.4670573749999996
],
[
2.8487124791250036,
2.01434391164003,
4.93411475
]
] | [
[
4.2730687186875045,
0,
2.4670573750000004
],
[
1.4243562395625016,
4.028687823280062,
2.4670573750000004
],
[
0,
0,
4.93411475
]
] | [
57,
30,
30,
47
] | [
1,
1,
1
] | -0.281543 | 0 | 0.044067 | 225 | 225 | [
"Ag",
"La",
"Zn"
] |
mp-636320 | mp-636320 | TiGaFe2 | # generated using pymatgen
data_TiGaFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10235212
_cell_length_b 4.10235212
_cell_length_c 4.10235212
_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_TiGaFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80160201
_cell_length_b 5.80160201
_cell_length_c 5.80160201
_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
],
[
2.368494100792633,
1.6747782398708042,
4.102352120000001
],
[
1.1842470503963163,
0.8373891199354029,
2.0511760600000013
],
[
3.552741151188948,
2.5121673598062064,
6.153528180000001
]
] | [
[
3.5527411511889477,
0,
2.0511760600000004
],
[
1.184247050396316,
3.3495564797416084,
2.0511760600000004
],
[
0,
0,
4.10235212
]
] | [
22,
31,
26,
26
] | [
1,
1,
1
] | -0.360477 | 0 | 0 | 225 | 225 | [
"Ti",
"Ga",
"Fe"
] |
mp-22619 | mp-22619 | NiP2 | # generated using pymatgen
data_NiP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45283500
_cell_length_b 5.45283500
_cell_length_c 5.45283500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni... | # generated using pymatgen
data_NiP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45283500
_cell_length_b 5.45283500
_cell_length_c 5.45283500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni... | [
[
-1.6694492322571644e-16,
2.7264175,
2.7264175
],
[
2.7264175,
2.7264175,
3.338898464514329e-16
],
[
2.7264175,
0,
2.7264175
],
[
0,
0,
0
],
[
2.09353965856,
0.63287784144,
4.819957158560001
],
[
0.6328778414399997,
4.819957158... | [
[
5.452835,
0,
3.338898464514329e-16
],
[
-3.338898464514329e-16,
5.452835,
3.338898464514329e-16
],
[
0,
0,
5.452835
]
] | [
28,
28,
28,
28,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.371596 | 0 | 0 | 205 | 205 | [
"Ni",
"P"
] |
mp-1111483 | mp-1111483 | Rb2CuPdF6 | # generated using pymatgen
data_Rb2CuPdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00790872
_cell_length_b 6.00790872
_cell_length_c 6.00790872
_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_Rb2CuPdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.49646599
_cell_length_b 8.49646599
_cell_length_c 8.49646599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.20300157513805,
3.6790776963044025,
9.01186308
],
[
1.7343338583793502,
1.2263592321014685,
3.003954360000002
],
[
3.4686677167587,
2.4527184642029356,
6.007908720000001
],
[
0,
0,
0
],
[
1.7763394244292976,
1.2560616527029662,
6.007908... | [
[
5.20300157513805,
0,
3.0039543600000007
],
[
1.7343338583793497,
4.905436928405869,
3.0039543600000003
],
[
0,
0,
6.007908719999999
]
] | [
37,
37,
29,
46,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.227842 | 0 | 0.022821 | 225 | 225 | [
"Cu",
"F",
"Pd",
"Rb"
] |
mp-1184399 | mp-1184399 | Gd2MgRu | # generated using pymatgen
data_Gd2MgRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08496326
_cell_length_b 5.08496326
_cell_length_c 5.08496326
_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_Gd2MgRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19122401
_cell_length_b 7.19122401
_cell_length_c 7.19122401
_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
],
[
2.9358049069803576,
2.0759275579665526,
5.084963260000001
],
[
4.403695617250908,
3.113895488804944,
7.627444890000002
],
[
1.4678907102705507,
1.0379679308383922,
2.542481630000001
]
] | [
[
4.403707360470536,
0,
2.542481630000001
],
[
1.4679024534901788,
4.151855115933104,
2.5424816300000006
],
[
0,
0,
5.084963260000001
]
] | [
64,
64,
12,
44
] | [
1,
1,
1
] | -0.164462 | 0 | 0 | 225 | 225 | [
"Gd",
"Mg",
"Ru"
] |
mp-754031 | mp-754031 | YBrO | # generated using pymatgen
data_YBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.34657351
_cell_length_b 10.34657351
_cell_length_c 10.34657331
_cell_angle_alpha 21.53661976
_cell_angle_beta 21.53661976
_cell_angle_gamma 21.53662027
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86626594
_cell_length_b 3.86626594
_cell_length_c 30.30874794
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6103095656904522,
0.9521350716381115,
1.8795947436092393
],
[
4.018273826855564,
2.3759030682738462,
9.911708837743248
],
[
0.6257014728323779,
0.36996135982331263,
7.056646284596449
],
[
5.002881919713638,
2.958076780088645,
4.73465729675604
],
[
... | [
[
3.798183831137392,
0,
0.7223651356762438
],
[
1.8303995614086233,
3.328038139911957,
0.7223651356762438
],
[
0,
0,
10.34657331
]
] | [
39,
39,
35,
35,
8,
8
] | [
1,
1,
1
] | -3.317991 | 3.8266 | 0 | 166 | 166 | [
"Br",
"O",
"Y"
] |
mp-15777 | mp-15777 | Zn(GaTe2)2 | # generated using pymatgen
data_Zn(GaTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38847381
_cell_length_b 7.38847381
_cell_length_c 7.38847381
_cell_angle_alpha 131.46755022
_cell_angle_beta 131.46755022
_cell_angle_gamma 71.07128468
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Zn(GaTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07298600
_cell_length_b 6.07298600
_cell_length_c 12.02480200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
2.2056296747484003,
2.7104374925056383,
-2.4958577298834603
],
[
0.540238724169274,
4.065656238758457,
1.1983791750105075
],
[
0.4173206908106611,
0.7240771134979264,
4.828043351486679
],
[
4.381368664697547,
2.0019996033394705,
... | [
[
5.536411575906653,
0,
-2.4958577296713975
],
[
-1.1251522264098521,
5.4208749850112765,
-2.4958577300955236
],
[
0,
0,
7.38847381
]
] | [
30,
31,
31,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.625314 | 1.4483 | 0 | 82 | 82 | [
"Zn",
"Ga",
"Te"
] |
mp-1216033 | mp-1216033 | YAlFe | # generated using pymatgen
data_YAlFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40634457
_cell_length_b 5.39503609
_cell_length_c 8.59008200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.92705210
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YAlFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39503609
_cell_length_b 9.37093916
_cell_length_c 8.59008200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
-0.00005708911921029196,
3.11511101708686,
4.851205859090002
],
[
2.697500877321141,
1.5282080698840075,
3.852419844786001
],
[
2.697500877321141,
1.5282080698840075,
0.44262115521400086
],
[
-0.00005708911921029196,
3.11511101708686,
8.033917140910003
... | [
[
5.39503609,
0,
3.303506839451476e-16
],
[
-2.6978270683237593,
4.685469571233686,
1.5315801263567734e-15
],
[
0,
0,
8.590082
]
] | [
39,
39,
39,
39,
13,
13,
13,
13,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.289994 | 0 | 0.01418 | 38 | 38 | [
"Al",
"Fe",
"Y"
] |
mp-1215613 | mp-1215613 | Yb7MgPt4 | # generated using pymatgen
data_Yb7MgPt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33864900
_cell_length_b 7.50022700
_cell_length_c 8.83753273
_cell_angle_alpha 89.66871146
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Yb7MgPt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50022700
_cell_length_b 4.33864900
_cell_length_c 8.83753273
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.33128854
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1693244999999997,
3.9652962290637683,
7.331434903585686
],
[
2.1693245,
0.1644547283325318,
5.871069915418378
],
[
-2.200311386029359e-16,
3.593381189680652,
1.5924265795914507
],
[
-4.422028357341216e-16,
7.221720353035675,
2.9943943599719707
],
[... | [
[
4.338649,
0,
2.6566563052369323e-16
],
[
-4.592487724200361e-16,
7.500101625052758,
0.04336663936689176
],
[
0,
0,
8.83753273
]
] | [
70,
70,
70,
70,
70,
70,
70,
12,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.936939 | 0 | 0 | 6 | 6 | [
"Mg",
"Pt",
"Yb"
] |
mp-550805 | mp-550805 | LuBi2ClO4 | # generated using pymatgen
data_LuBi2ClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85715100
_cell_length_b 3.85715100
_cell_length_c 9.01524300
_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_LuBi2ClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85715100
_cell_length_b 3.85715100
_cell_length_c 9.01524300
_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
],
[
1.9285754999999998,
1.9285755,
2.4856287085020004
],
[
1.9285754999999998,
1.9285755,
6.529614291498
],
[
0,
0,
4.5076215
],
[
1.9285755,
0,
7.677065405295
],
[
-1.1809119064945032e-16,
1.9285755,
7.6770654052... | [
[
3.857151,
0,
2.3618238129890064e-16
],
[
-2.3618238129890064e-16,
3.857151,
2.3618238129890064e-16
],
[
0,
0,
9.015243
]
] | [
71,
83,
83,
17,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.482078 | 1.5321 | 0 | 123 | 123 | [
"Bi",
"Cl",
"Lu",
"O"
] |
mp-1222884 | mp-1222884 | LaAlSi | # generated using pymatgen
data_LaAlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98149127
_cell_length_b 7.98149127
_cell_length_c 7.98149127
_cell_angle_alpha 148.56094097
_cell_angle_beta 148.56094097
_cell_angle_gamma 45.05798193
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaAlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32482800
_cell_length_b 4.32482800
_cell_length_c 14.74478000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5607765295891167,
0.5188322713090588,
1.1168556165514514
],
[
3.3542059469507417,
3.6313278998628427,
3.9358817954507344
],
[
1.7567472524173329,
1.901888378830704,
6.241659790686179
],
[
0.6335313662711859,
2.939386921681965,
2.250914155540792
],
... | [
[
4.163077075800066,
0,
-1.171719455664556
],
[
-0.3297864687845216,
4.149994171405044,
-1.1717194562461046
],
[
0,
0,
7.98149127
]
] | [
57,
57,
13,
13,
14,
14
] | [
1,
1,
1
] | -0.653455 | 0 | 0 | 109 | 109 | [
"Al",
"La",
"Si"
] |
mp-861914 | mp-861914 | Ba3Co(CN)3 | # generated using pymatgen
data_Ba3Co(CN)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.11995054
_cell_length_b 9.11995054
_cell_length_c 5.82949600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000389
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba3Co(CN)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.11995054
_cell_length_b 9.11995054
_cell_length_c 5.82949600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.4573740000000002,
0.5511063195471387,
5.987863163587883
],
[
4.372122000000003,
7.347002219758645,
-1.427887357359154
],
[
1.4573740000000024,
4.91008821860708,
5.64874721865423
],
[
1.4573740000000015,
2.4369140011515644,
2.0433159639866174
],
[
... | [
[
5.829496,
0,
3.569536808521149e-16
],
[
3.023845113431378e-15,
7.898108539305785,
-4.559974733771272
],
[
0,
0,
9.11995054
]
] | [
56,
56,
56,
56,
56,
56,
27,
27,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.698172 | 0.8435 | 0 | 176 | 176 | [
"Ba",
"C",
"Co",
"N"
] |
mp-1229006 | mp-1229006 | AgSnTe2 | # generated using pymatgen
data_AgSnTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34439000
_cell_length_b 4.34439000
_cell_length_c 6.07455300
_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_AgSnTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34439000
_cell_length_b 4.34439000
_cell_length_c 6.07455300
_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
],
[
2.172195,
2.172195,
3.0372765000000004
],
[
0,
0,
3.0372765
],
[
2.172195,
2.172195,
2.660171653873885e-16
]
] | [
[
4.34439,
0,
2.660171653873885e-16
],
[
-2.660171653873885e-16,
4.34439,
2.660171653873885e-16
],
[
0,
0,
6.074553
]
] | [
47,
50,
52,
52
] | [
1,
1,
1
] | -0.340617 | 0 | 0.036414 | 123 | 123 | [
"Ag",
"Sn",
"Te"
] |
mp-999052 | mp-999052 | Ti2MnAl | # generated using pymatgen
data_Ti2MnAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41771326
_cell_length_b 4.41771326
_cell_length_c 4.41771326
_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_Ti2MnAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24759001
_cell_length_b 6.24759001
_cell_length_c 6.24759001
_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
],
[
3.8258519097953685,
2.7052858292318094,
6.626569890000001
],
[
2.5505679398635785,
1.803523886154539,
4.417713259999999
],
[
1.2752839699317895,
0.9017619430772698,
2.208856629999999
]
] | [
[
3.825851909795369,
0,
2.2088566300000005
],
[
1.2752839699317888,
3.607047772309079,
2.2088566300000005
],
[
0,
0,
4.41771326
]
] | [
22,
22,
25,
13
] | [
1,
1,
1
] | -0.250024 | 0.0567 | 0.076759 | 216 | 216 | [
"Ti",
"Mn",
"Al"
] |
mp-1219514 | mp-1219514 | Sb3O7 | # generated using pymatgen
data_Sb3O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39253401
_cell_length_b 7.39253401
_cell_length_c 7.39253401
_cell_angle_alpha 121.02514459
_cell_angle_beta 120.72300671
_cell_angle_gamma 88.49281297
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sb3O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27769200
_cell_length_b 7.31160000
_cell_length_c 10.59122000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.145153243716136,
3.008530457114224,
-3.599046524431957
],
[
1.1228230391090483,
6.017060914228448,
1.9855994713647034
],
[
4.290306487432273,
6.017060914228448,
-3.5018260438639146
],
[
3.167483448323225,
0,
1.9051084947713826
],
[
0,
0,
... | [
[
6.33496689664645,
0,
-3.582317020457235
],
[
-2.0446604092141767,
6.017060914228448,
-3.6157760284066796
],
[
0,
0,
7.39253401
]
] | [
51,
51,
51,
51,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.696428 | 0 | 0.078443 | 74 | 74 | [
"O",
"Sb"
] |
mp-974435 | mp-974435 | Re3N | # generated using pymatgen
data_Re3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.83737043
_cell_length_b 2.83737043
_cell_length_c 7.19688600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001010
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | # generated using pymatgen
data_Re3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.83737043
_cell_length_b 2.83737043
_cell_length_c 7.19688600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | [
[
1.4186849984214578,
0.8190783324561478,
5.768541626238001
],
[
1.4186849984214578,
0.8190783324561478,
1.4283443737620003
],
[
-1.6954271326043777e-16,
1.6381566649122956,
3.5984430000000005
],
[
-1.6954271326043777e-16,
1.6381566649122956,
3.83746388572... | [
[
2.837369996842915,
0,
8.037615042066431e-16
],
[
-1.4186849984214576,
2.4572349973684435,
1.7373883075474245e-16
],
[
0,
0,
7.196886
]
] | [
75,
75,
75,
7
] | [
1,
1,
1
] | -0.121825 | 0 | 0 | 187 | 187 | [
"Re",
"N"
] |
mp-865361 | mp-865361 | Tm2MgOs | # generated using pymatgen
data_Tm2MgOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93698419
_cell_length_b 4.93698419
_cell_length_c 4.93698419
_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_Tm2MgOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98195000
_cell_length_b 6.98195000
_cell_length_c 6.98195000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.27555372662214,
3.0232730334219298,
7.405476284999999
],
[
1.425184575540713,
1.0077576778073094,
2.4684920949999998
],
[
2.8503691510814266,
2.01551535561462,
4.9369841899999996
],
[
0,
0,
0
]
] | [
[
4.275553726622141,
0,
2.4684920949999998
],
[
1.4251845755407124,
4.031030711229239,
2.4684920949999993
],
[
0,
0,
4.9369841899999996
]
] | [
69,
69,
12,
76
] | [
1,
1,
1
] | -0.197789 | 0 | 0.044568 | 225 | 225 | [
"Tm",
"Mg",
"Os"
] |
mp-568273 | mp-568273 | LiI | # generated using pymatgen
data_LiI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24508076
_cell_length_b 4.24508076
_cell_length_c 6.97856300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001186
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li... | # generated using pymatgen
data_LiI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24508076
_cell_length_b 4.24508076
_cell_length_c 6.97856300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li... | [
[
0,
0,
0
],
[
0,
0,
3.4892815
],
[
2.1225399995052547,
1.2254493329850895,
5.233922250000001
],
[
-8.308465023422968e-17,
2.4508986659701795,
1.7446407499999999
]
] | [
[
4.2450799990105095,
0,
1.2025332929010745e-15
],
[
-2.1225399995052543,
3.6763479989552685,
2.5993622824280063e-16
],
[
0,
0,
6.978563
]
] | [
3,
3,
53,
53
] | [
1,
1,
1
] | -1.389098 | 4.2404 | 0.033226 | 194 | 194 | [
"Li",
"I"
] |
mp-505131 | mp-505131 | LiVCuO4 | # generated using pymatgen
data_LiVCuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07695958
_cell_length_b 6.07695958
_cell_length_c 6.07695958
_cell_angle_alpha 123.89970139
_cell_angle_beta 122.81690350
_cell_angle_gamma 84.27827991
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiVCuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71531000
_cell_length_b 5.81640800
_cell_length_c 9.01234600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7804108234495428,
2.443508104195944,
0.30292718384276274
],
[
4.302395209429806,
2.443508104195944,
-1.040868508423916
],
[
1.818798057629357,
4.226829188800228,
-2.6635089123739726
],
[
1.7420235892697293,
0.6601870195916609,
3.2693632800594985
],
... | [
[
5.043968771960525,
0,
-2.687591384533357
],
[
-1.4831471250614396,
4.887016208391888,
-2.7835138277811162
],
[
0,
0,
6.076959579999999
]
] | [
3,
3,
23,
23,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.960942 | 0 | 0.042138 | 74 | 74 | [
"Cu",
"Li",
"O",
"V"
] |
mp-752835 | mp-752835 | Li2Cu2F5 | # generated using pymatgen
data_Li2Cu2F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00633200
_cell_length_b 6.93589556
_cell_length_c 10.14976503
_cell_angle_alpha 93.18906503
_cell_angle_beta 90.03108156
_cell_angle_gamma 97.00646655
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li2Cu2F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00633200
_cell_length_b 6.93589556
_cell_length_c 10.14976503
_cell_angle_alpha 93.18906503
_cell_angle_beta 90.03108156
_cell_angle_gamma 97.00646655
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.2457285780197767,
5.5263912426058495,
6.637268721106786
],
[
0.36960349731266273,
2.8398976920526984,
0.949847399481989
],
[
1.7904686207121747,
4.033355657091377,
8.812436307576714
],
[
1.9143435400050606,
1.3468621065382256,
3.1250149859519185
],
... | [
[
3.006331557648723,
0,
-0.0016308615512177983
],
[
-0.8462594396238854,
6.8732533491440755,
-0.3858504613900773
],
[
0,
0,
10.14976503
]
] | [
3,
3,
3,
3,
29,
29,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.265536 | 0 | 0.04802 | 2 | 2 | [
"Cu",
"F",
"Li"
] |
mp-1216446 | mp-1216446 | V9Te8 | # generated using pymatgen
data_V9Te8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10134300
_cell_length_b 7.21015821
_cell_length_c 7.72877183
_cell_angle_alpha 105.61461950
_cell_angle_beta 105.84309603
_cell_angle_gamma 89.75445924
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V9Te8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10134300
_cell_length_b 7.21015821
_cell_length_c 7.72877183
_cell_angle_alpha 105.61461950
_cell_angle_beta 105.84309603
_cell_angle_gamma 89.75445924
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.127793636069317,
3.448628667536743,
7.534894156685029
],
[
3.1538845989368287,
3.475704108311467,
4.109079559184267
],
[
2.588633519076971,
5.423577794430621,
5.807857357931865
],
[
2.497407643940228,
5.425634419983075,
9.659943811804617
],
[
3... | [
[
6.83158372226395,
0,
1.9386944703452447
],
[
-0.5186280647895011,
6.924665159775877,
1.940726350784482
],
[
0,
0,
7.72877183
]
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.499643 | 0 | 0.01025 | 1 | 1 | [
"Te",
"V"
] |
mp-540609 | mp-540609 | CsMnI3 | # generated using pymatgen
data_CsMnI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.35872731
_cell_length_b 8.35872731
_cell_length_c 7.01280200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999458
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsMnI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.35872731
_cell_length_b 8.35872731
_cell_length_c 7.01280200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7532005000000008,
4.825913726080899,
-4.565162023487096e-7
],
[
5.2596015000000005,
2.4129568630404497,
4.1793634267419
],
[
0,
0,
0
],
[
3.506401,
0,
2.1470513805885392e-16
],
[
5.259601500000002,
6.073557201684594,
-2.160990704720945
... | [
[
7.012802,
0,
4.2941027611770784e-16
],
[
2.771451335309288e-15,
7.2388705891213485,
-4.1793643397743026
],
[
0,
0,
8.35872731
]
] | [
55,
55,
25,
25,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.135723 | 0 | 0.002209 | 194 | 194 | [
"Cs",
"I",
"Mn"
] |
mp-1003316 | mp-1003316 | KMn4O8 | # generated using pymatgen
data_KMn4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20424589
_cell_length_b 7.20424589
_cell_length_c 7.20424589
_cell_angle_alpha 92.48308983
_cell_angle_beta 92.48308983
_cell_angle_gamma 155.97261409
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KMn4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.96519600
_cell_length_b 9.96519600
_cell_length_c 2.99906200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4666880986588184,
4.077904052286521e-16,
0.3121205540969093
],
[
2.1768570090333834,
1.2916368292992937,
4.179206248512437
],
[
1.1978397692969394,
3.411887754755178,
1.5754678043708517
],
[
3.2022245249995835,
3.6345699098727495,
6.565139747562375
]... | [
[
2.9333761973176373,
0,
0.6242411081938187
],
[
1.4666880969788851,
7.046457664627928,
0.31212055373940784
],
[
0,
0,
7.20424589
]
] | [
19,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.937285 | 0 | 0.007819 | 87 | 87 | [
"K",
"Mn",
"O"
] |
mp-1220694 | mp-1220694 | Nb2VFeSe10 | # generated using pymatgen
data_Nb2VFeSe10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49472600
_cell_length_b 9.36330600
_cell_length_c 10.10535512
_cell_angle_alpha 67.03411812
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Nb2VFeSe10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.36330600
_cell_length_b 3.49472600
_cell_length_c 10.10535512
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.96588188
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
-3.824763698121831e-16,
6.246313142344031,
3.7651268390778503
],
[
1.7473629999999998,
2.384695098233875,
2.646297722768107
],
[
1.7473629999999998,
4.721723882169152,
7.234166696154096
],
[
3.4947259999999996,
3.8782999609428175,
-0.6572028412273121
]... | [
[
3.494726,
0,
2.1399025048985167e-16
],
[
-5.278929212599865e-16,
8.621145649954357,
-3.653402103780679
],
[
0,
0,
10.10535512
]
] | [
41,
41,
23,
26,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.918489 | 0 | 0.02012 | 6 | 6 | [
"Fe",
"Nb",
"Se",
"V"
] |
mp-1176614 | mp-1176614 | LiMnP | # generated using pymatgen
data_LiMnP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63324800
_cell_length_b 3.63324800
_cell_length_c 6.15289700
_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_LiMnP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63324800
_cell_length_b 3.63324800
_cell_length_c 6.15289700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
-1.1123613834271308e-16,
1.816624,
2.1591561565490003
],
[
1.816624,
0,
3.993740843451
],
[
0,
0,
0
],
[
1.8166239999999998,
1.816624,
2.2247227668542615e-16
],
[
-1.1123613834271308e-16,
1.816624,
4.747040023161
],
[
1.816624,
... | [
[
3.633248,
0,
2.2247227668542615e-16
],
[
-2.2247227668542615e-16,
3.633248,
2.2247227668542615e-16
],
[
0,
0,
6.152897
]
] | [
3,
3,
25,
25,
15,
15
] | [
1,
1,
1
] | -0.62374 | 0 | 0 | 129 | 129 | [
"Li",
"Mn",
"P"
] |
mp-1226826 | mp-1226826 | Ce2Al2PdPt | # generated using pymatgen
data_Ce2Al2PdPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44794700
_cell_length_b 7.21283800
_cell_length_c 7.87911600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ce2Al2PdPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44794700
_cell_length_b 7.21283800
_cell_length_c 7.87911600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.2239735,
3.378760194206,
4.481412686436
],
[
2.2239734999999996,
6.985179194205999,
3.3977033135640005
],
[
-2.3333063077325006e-16,
3.81057837959,
7.317271996272
],
[
-1.2501156536540148e-17,
0.20415937959,
0.5618440037279999
],
[
2.2239735,
... | [
[
4.447947,
0,
2.723582028163536e-16
],
[
-4.416589484734198e-16,
7.212838,
4.416589484734198e-16
],
[
0,
0,
7.879116
]
] | [
58,
58,
58,
58,
13,
13,
13,
13,
46,
46,
78,
78
] | [
1,
1,
1
] | -0.879646 | 0 | 0.059129 | 26 | 26 | [
"Al",
"Ce",
"Pd",
"Pt"
] |
mp-1178903 | mp-1178903 | VF3 | # generated using pymatgen
data_VF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.59878643
_cell_length_b 7.49794572
_cell_length_c 5.45869712
_cell_angle_alpha 136.17352582
_cell_angle_beta 151.54836842
_cell_angle_gamma 34.86048586
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_VF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.98836644
_cell_length_b 5.20122897
_cell_length_c 5.49950235
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.67383635
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VF... | [
[
-1.4766965028710461,
2.13517616337817,
2.70466036588084
],
[
0,
0,
0
],
[
3.366868927668583,
1.1044156001550318,
1.9532098743980475
],
[
3.6486642538580085,
0.5392344697088302,
-0.769658971484226
],
[
0.39714594499533035,
2.730710958162956,
... | [
[
4.5894332163970235,
0,
-2.4285762471767978
],
[
-2.9533930057420923,
4.27035232675634,
-0.04937578192097961
],
[
0,
0,
5.45869651368266
]
] | [
23,
23,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.219067 | 1.6883 | 0.002986 | 15 | 15 | [
"F",
"V"
] |
mp-1184548 | mp-1184548 | HPd | # generated using pymatgen
data_HPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96813585
_cell_length_b 2.96813585
_cell_length_c 5.04079900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999657
_symmetry_Int_Tables_number 1
_chemical_formula_structural HP... | # generated using pymatgen
data_HPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96813585
_cell_length_b 2.96813585
_cell_length_c 5.04079900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HP... | [
[
4.62003324558023e-16,
1.713654002374405,
2.485789374066
],
[
1.4840680019406574,
0.8568270011872026,
5.006188874066
],
[
4.62003324558023e-16,
1.713654002374405,
0.6647049601350005
],
[
1.4840680019406574,
0.8568270011872026,
3.185104460135001
]
] | [
[
2.9681360038813147,
0,
8.408044991749511e-16
],
[
-1.4840680019406565,
2.5704810035616075,
1.8174590340685043e-16
],
[
0,
0,
5.040799
]
] | [
1,
1,
46,
46
] | [
1,
1,
1
] | -0.083058 | 0 | 0 | 186 | 186 | [
"H",
"Pd"
] |
mp-999508 | mp-999508 | MnSiNi2 | # generated using pymatgen
data_MnSiNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02001802
_cell_length_b 4.02001802
_cell_length_c 4.02001802
_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_MnSiNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68516400
_cell_length_b 5.68516400
_cell_length_c 5.68516400
_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
],
[
2.320958485994146,
1.6411654842989234,
4.02001802
],
[
1.160479242997073,
0.8205827421494611,
2.0100090099999997
],
[
3.481437728991219,
2.4617482264483845,
6.030027029999999
]
] | [
[
3.4814377289912195,
0,
2.0100090100000005
],
[
1.160479242997073,
3.282330968597846,
2.01000901
],
[
0,
0,
4.020018019999999
]
] | [
25,
14,
28,
28
] | [
1,
1,
1
] | -0.345701 | 0 | 0.067857 | 225 | 225 | [
"Mn",
"Si",
"Ni"
] |
mp-7972 | mp-7972 | RbLaO2 | # generated using pymatgen
data_RbLaO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94613881
_cell_length_b 6.94613881
_cell_length_c 6.94613878
_cell_angle_alpha 31.38026939
_cell_angle_beta 31.38026939
_cell_angle_gamma 31.38027192
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbLaO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75695385
_cell_length_b 3.75695385
_cell_length_c 19.79635049
_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
],
[
2.6413725969881776,
1.6052721231057157,
4.489079946801564
],
[
4.084507646333444,
2.4823253897415083,
6.297706485249693
],
[
1.1982375476429106,
0.7282188564699229,
2.6804534083534355
]
] | [
[
3.616963315298286,
0,
1.0160105568015638
],
[
1.665781878678069,
3.2105442462114313,
1.0160105568015636
],
[
0,
0,
6.94613878
]
] | [
37,
57,
8,
8
] | [
1,
1,
1
] | -2.960893 | 3.5655 | 0 | 166 | 166 | [
"La",
"O",
"Rb"
] |
mp-1216931 | mp-1216931 | TiCu3O4 | # generated using pymatgen
data_TiCu3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.99788800
_cell_length_b 5.49012600
_cell_length_c 5.97359009
_cell_angle_alpha 74.06089251
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiCu3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49012600
_cell_length_b 2.99788800
_cell_length_c 5.97359009
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.93910749
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.498944,
0,
2.986795045
],
[
0,
0,
0
],
[
1.4989439999999998,
2.6395265644229746,
-0.753837110836586
],
[
-1.6162438791925028e-16,
2.6395265644229746,
2.232957934163414
],
[
1.4989439999999998,
1.9863862741627671,
3.4656407707630943
],... | [
[
2.997888,
0,
1.8356769717011303e-16
],
[
-3.2324877583850057e-16,
5.279053128845949,
-1.5076742216731724
],
[
0,
0,
5.97359009
]
] | [
22,
29,
29,
29,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.724905 | 0 | 0.065589 | 10 | 10 | [
"Cu",
"O",
"Ti"
] |
mp-861481 | mp-861481 | Pr2AgRu | # generated using pymatgen
data_Pr2AgRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16265166
_cell_length_b 5.16265166
_cell_length_c 5.16265166
_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_Pr2AgRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30109200
_cell_length_b 7.30109200
_cell_length_c 7.30109200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.470987488449901,
3.161465571683137,
7.743977489999998
],
[
1.4903291628166335,
1.0538218572277114,
2.5813258299999986
],
[
2.9806583256332675,
2.1076437144554245,
5.162651659999998
],
[
0,
0,
0
]
] | [
[
4.470987488449902,
0,
2.581325829999999
],
[
1.490329162816633,
4.215287428910849,
2.581325829999999
],
[
0,
0,
5.162651659999999
]
] | [
59,
59,
47,
44
] | [
1,
1,
1
] | -0.175592 | 0 | 0.032509 | 225 | 225 | [
"Pr",
"Ag",
"Ru"
] |
mp-1111027 | mp-1111027 | Na2LiTlF6 | # generated using pymatgen
data_Na2LiTlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90537824
_cell_length_b 5.90537824
_cell_length_c 5.90537824
_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_Na2LiTlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.35146600
_cell_length_b 8.35146600
_cell_length_c 8.35146600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.114207574795837,
3.6162908565337437,
8.85806736
],
[
1.704735858265279,
1.2054302855112475,
2.9526891199999996
],
[
3.4094717165305584,
2.410860571022496,
5.905378239999999
],
[
0,
0,
0
],
[
1.7713569356062864,
1.2525385010690273,
5.905... | [
[
5.114207574795837,
0,
2.95268912
],
[
1.7047358582652792,
4.821721142044992,
2.95268912
],
[
0,
0,
5.905378239999999
]
] | [
11,
11,
3,
81,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.591075 | 3.3693 | 0.057612 | 225 | 225 | [
"F",
"Li",
"Na",
"Tl"
] |
mp-1025941 | mp-1025941 | Mo2W(SeS2)2 | # generated using pymatgen
data_Mo2W(SeS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23096185
_cell_length_b 3.23096185
_cell_length_c 29.65828700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999697
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Mo2W(SeS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23096185
_cell_length_b 3.23096185
_cell_length_c 29.65828700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.6154809989864967,
0.9326983326807476,
26.228513716459005
],
[
1.6154809989864967,
0.9326983326807476,
12.506128512438002
],
[
8.7394835808909e-16,
1.8653966653614953,
19.367929109332
],
[
8.7394835808909e-16,
1.8653966653614953,
14.213022245862001
],... | [
[
3.230961997972992,
0,
9.15257043816921e-16
],
[
-1.615480998986495,
2.798094998042243,
1.9783935438848555e-16
],
[
0,
0,
29.658287
]
] | [
42,
42,
74,
34,
34,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.101689 | 0.7841 | 0.042815 | 156 | 156 | [
"Mo",
"S",
"Se",
"W"
] |
mp-22334 | mp-22334 | FeGeO3 | # generated using pymatgen
data_FeGeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79291663
_cell_length_b 6.79291663
_cell_length_c 5.28233477
_cell_angle_alpha 81.26957400
_cell_angle_beta 81.26957400
_cell_angle_gamma 86.07078623
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_FeGeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.93032400
_cell_length_b 9.27165200
_cell_length_c 5.28233477
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.98528359
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.797808556611819,
6.0876917501926995,
1.65101470143014
],
[
1.3949952966232317,
0.6192373499587862,
6.40916259545736
],
[
4.178870178353897,
1.8154986381200056,
5.681479427207653
],
[
2.013933674881154,
4.89143046203148,
2.3786978696798475
],
[
... | [
[
5.221130590477355,
0,
0.8017830002765963
],
[
0.971673262757695,
6.706929100151486,
0.4654776666109056
],
[
0,
0,
6.792916629999999
]
] | [
26,
26,
26,
26,
32,
32,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.916733 | 1.968 | 0 | 15 | 15 | [
"Fe",
"Ge",
"O"
] |
mp-1209483 | mp-1209483 | Rb2LaNb2ClO7 | # generated using pymatgen
data_Rb2LaNb2ClO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92904500
_cell_length_b 3.92904500
_cell_length_c 15.18542700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Rb2LaNb2ClO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92904500
_cell_length_b 3.92904500
_cell_length_c 15.18542700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.9645224999999997,
1.9645225,
5.56454786988
],
[
1.9645224999999997,
1.9645225,
9.62087913012
],
[
1.9645224999999997,
1.9645225,
2.405846191477956e-16
],
[
0,
0,
2.32215549684
],
[
0,
0,
12.863271503160002
],
[
0,
0,
7.5... | [
[
3.929045,
0,
2.405846191477956e-16
],
[
-2.405846191477956e-16,
3.929045,
2.405846191477956e-16
],
[
0,
0,
15.185427
]
] | [
37,
37,
57,
41,
41,
17,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.034585 | 1.3698 | 0.044817 | 123 | 123 | [
"Cl",
"La",
"Nb",
"O",
"Rb"
] |
mp-1106089 | mp-1106089 | Ba2InGaO5 | # generated using pymatgen
data_Ba2InGaO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.99878492
_cell_length_b 8.99878492
_cell_length_c 8.99878492
_cell_angle_alpha 140.96455228
_cell_angle_beta 139.63031402
_cell_angle_gamma 57.40905938
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba2InGaO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01296000
_cell_length_b 6.21006000
_cell_length_c 15.78581600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.3132592802953845,
3.5394422594946473,
0.5499470908452264
],
[
4.8048744932504945,
2.2395220318088405,
4.2226246697756284
],
[
1.6010038778895899,
5.055738468175439,
4.182853783177442
],
[
3.5171298956562884,
0.7232258231280485,
0.5897179774434125
],
... | [
[
5.667444414474988,
0,
-2.0089205547025104
],
[
-0.7595444914840598,
5.778964291303488,
-2.1427806954848654
],
[
0,
0,
8.99878492
]
] | [
56,
56,
56,
56,
49,
49,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.571533 | 1.5619 | 0 | 46 | 46 | [
"Ba",
"Ga",
"In",
"O"
] |
mp-1018708 | mp-1018708 | GdTlZn | # generated using pymatgen
data_GdTlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76396550
_cell_length_b 4.76396550
_cell_length_c 7.36400100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999304
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdTlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76396550
_cell_length_b 4.76396550
_cell_length_c 7.36400100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
3.6820005
],
[
0,
0,
0
],
[
2.381983000585445,
1.3752383336923506,
5.523000750000001
],
[
7.8589112990742385e-16,
2.7504766673847016,
1.8410002500000007
],
[
2.381983000585445,
1.3752383336923506,
1.841000250000001
],
[
7.85... | [
[
4.76396600117089,
0,
1.349521734335309e-15
],
[
-2.3819830005854437,
4.125715001077052,
2.9170875504117103e-16
],
[
0,
0,
7.364001
]
] | [
64,
64,
81,
81,
30,
30
] | [
1,
1,
1
] | -0.330658 | 0 | 0.012382 | 194 | 194 | [
"Gd",
"Tl",
"Zn"
] |
mp-15839 | mp-15839 | NdSbPt | # generated using pymatgen
data_NdSbPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58894033
_cell_length_b 4.58894033
_cell_length_c 8.07557300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000479
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdSbPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58894033
_cell_length_b 4.58894033
_cell_length_c 8.07557300
_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,
4.06403211225
],
[
0,
0,
0.026245612249998905
],
[
-1.0580033145045607e-15,
2.6494259987608353,
6.183603530841001
],
[
2.2944699988784647,
1.3247129993804176,
2.145817030841001
],
[
2.2944699988784647,
1.3247129993804176,
5.71050416... | [
[
4.58893999775693,
0,
1.2999409028132261e-15
],
[
-2.294469998878466,
3.9741389981412523,
2.8099155433063493e-16
],
[
0,
0,
8.075573
]
] | [
60,
60,
51,
51,
78,
78
] | [
1,
1,
1
] | -1.173034 | 0 | 0 | 186 | 186 | [
"Nd",
"Pt",
"Sb"
] |
mp-978282 | mp-978282 | Mg3Hg | # generated using pymatgen
data_Mg3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41062100
_cell_length_b 4.41062100
_cell_length_c 4.41062100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_Mg3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41062100
_cell_length_b 4.41062100
_cell_length_c 4.41062100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
2.2053105,
2.2053105,
2.700726444951049e-16
],
[
2.2053105,
0,
2.2053105
],
[
-1.3503632224755245e-16,
2.2053105,
2.2053105
],
[
0,
0,
0
]
] | [
[
4.410621,
0,
2.700726444951049e-16
],
[
-2.700726444951049e-16,
4.410621,
2.700726444951049e-16
],
[
0,
0,
4.410621
]
] | [
12,
12,
12,
80
] | [
1,
1,
1
] | -0.131913 | 0 | 0.024255 | 221 | 221 | [
"Mg",
"Hg"
] |
mp-1209895 | mp-1209895 | NdZrF7 | # generated using pymatgen
data_NdZrF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86897600
_cell_length_b 6.31900368
_cell_length_c 8.52141582
_cell_angle_alpha 101.64828831
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdZrF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31900368
_cell_length_b 5.86897600
_cell_length_c 8.52141582
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.64828831
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.102930693888,
4.066889875770964,
5.014242508696426
],
[
1.1684426938879997,
2.1219766738782133,
2.2313448202880153
],
[
4.1573771842400005,
5.022772692097378,
0.8737156047490505
],
[
1.22288918424,
1.1660938575517985,
6.37187172423539
],
[
5.19... | [
[
5.868976,
0,
3.5937113363363183e-16
],
[
-3.789587805188994e-16,
6.188866549649177,
-1.2758284910155593
],
[
0,
0,
8.52141582
]
] | [
60,
60,
40,
40,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.21651 | 5.9106 | 0.009086 | 4 | 4 | [
"F",
"Nd",
"Zr"
] |
mp-1297083 | mp-1297083 | CoO2 | # generated using pymatgen
data_CoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.90954981
_cell_length_b 14.07799055
_cell_length_c 2.91087237
_cell_angle_alpha 85.14677145
_cell_angle_beta 60.77688003
_cell_angle_gamma 84.71270021
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02078788
_cell_length_b 2.94431743
_cell_length_c 14.07799055
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.88032840
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
2.1507782766666286,
1.268885425698042,
7.296074703439329
],
[
1.4044118223447137,
2.537727709636744,
0.24639653436909456
],
[
1.269089163282017,
0.8450633196957836,
1.1219806373647043
],
[
3.495892041936893,
1.9842316260616701,
8.418385970471629
],
[... | [
[
2.8971701080092886,
0,
0.2681146436293318
],
[
1.4044041817915933,
2.537750549391689,
0.24627017208318894
],
[
0,
0,
14.07799055
]
] | [
27,
27,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.007551 | 1.0264 | 0.073248 | 15 | 15 | [
"Co",
"O"
] |
mp-8372 | mp-8372 | CaSi2 | # generated using pymatgen
data_CaSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88784565
_cell_length_b 3.88784565
_cell_length_c 4.94596000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999408
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88784565
_cell_length_b 3.88784565
_cell_length_c 4.94596000
_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
],
[
5.222546100067149e-16,
2.2446486656442484,
2.044328484680001
],
[
1.9439229989437063,
1.122324332822124,
2.9016315153200014
]
] | [
[
3.887845997887412,
0,
1.1013371364548078e-15
],
[
-1.943922998943706,
3.366972998466372,
2.3806188654257305e-16
],
[
0,
0,
4.94596
]
] | [
20,
14,
14
] | [
1,
1,
1
] | -0.31769 | 0 | 0.017621 | 164 | 164 | [
"Ca",
"Si"
] |
mp-1205325 | mp-1205325 | KNa2AlH6 | # generated using pymatgen
data_KNa2AlH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66337500
_cell_length_b 5.58445000
_cell_length_c 7.98758354
_cell_angle_alpha 89.93889948
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KNa2AlH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58445000
_cell_length_b 5.66337500
_cell_length_c 7.98758354
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.06110052
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.238321501996543,
0.10731529287499997,
4.002209480776171
],
[
1.3461253226292136,
2.9390027928750007,
3.9913293448860796
],
[
4.188960576513676,
5.442769553625,
0.0057211818544613754
],
[
1.3954862481120809,
2.6110820536250006,
7.987817643807789
],
... | [
[
5.584446824625757,
0,
0.005955285662249558
],
[
-3.467817033060571e-16,
5.663375,
3.467817033060571e-16
],
[
0,
0,
7.98758354
]
] | [
19,
19,
11,
11,
11,
11,
13,
13,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.293669 | 2.4608 | 0.016432 | 4 | 4 | [
"Al",
"H",
"K",
"Na"
] |
mp-1179714 | mp-1179714 | RbMnCu3Se4 | # generated using pymatgen
data_RbMnCu3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14088100
_cell_length_b 6.14088100
_cell_length_c 6.14088100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_RbMnCu3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14088100
_cell_length_b 6.14088100
_cell_length_c 6.14088100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.0704405,
3.0704405,
3.0704405000000006
],
[
0,
0,
0
],
[
-1.8801025651486993e-16,
3.0704405,
1.8801025651486993e-16
],
[
0,
0,
3.0704405
],
[
3.0704405,
0,
1.8801025651486993e-16
],
[
1.3323501052839999,
1.3323501052839999,
... | [
[
6.140881,
0,
3.7602051302973987e-16
],
[
-3.7602051302973987e-16,
6.140881,
3.7602051302973987e-16
],
[
0,
0,
6.140881
]
] | [
37,
25,
29,
29,
29,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.527265 | 0.1044 | 0.07207 | 215 | 215 | [
"Cu",
"Mn",
"Rb",
"Se"
] |
mp-1219031 | mp-1219031 | SmGa3Ni | # generated using pymatgen
data_SmGa3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24372786
_cell_length_b 4.24372786
_cell_length_c 5.91944521
_cell_angle_alpha 68.96357613
_cell_angle_beta 68.96357613
_cell_angle_gamma 89.91931002
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmGa3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24372786
_cell_length_b 4.24372786
_cell_length_c 10.20245800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.014750751875270947,
0.017134629983541826,
0.03846230784996106
],
[
2.8441729225322545,
1.002475770127844,
1.490473782175336
],
[
0.5684162200967687,
2.9616148032333913,
1.490473780103554
],
[
1.990184395878527,
2.311819323567143,
-0.7279341718630622
... | [
[
3.962327920737687,
0,
-1.5195998151759353
],
[
-0.5891854841332839,
3.918278066211094,
-1.519599819319499
],
[
0,
0,
5.9173025213365
]
] | [
62,
31,
31,
31,
28
] | [
1,
1,
1
] | -0.603503 | 0 | 0 | 107 | 107 | [
"Ga",
"Ni",
"Sm"
] |
mp-554270 | mp-554270 | TmMnO3 | # generated using pymatgen
data_TmMnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27079300
_cell_length_b 5.81241900
_cell_length_c 7.45387100
_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_TmMnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27079300
_cell_length_b 5.81241900
_cell_length_c 7.45387100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.529532622595,
2.419762341471,
5.5904032500000005
],
[
2.741260377405,
3.392656658529,
1.8634677500000005
],
[
0.10586387740499968,
5.3259718414710004,
5.5904032500000005
],
[
5.164929122595,
0.486447158529,
1.8634677500000005
],
[
2.6353965,
... | [
[
5.270793,
0,
3.2274298882091376e-16
],
[
-3.55908016182663e-16,
5.812419,
3.55908016182663e-16
],
[
0,
0,
7.453871
]
] | [
69,
69,
69,
69,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.058416 | 2.0076 | 0.041079 | 62 | 62 | [
"Mn",
"O",
"Tm"
] |
mp-23950 | mp-23950 | K(BH)3 | # generated using pymatgen
data_K(BH)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29314570
_cell_length_b 6.29314570
_cell_length_c 6.29314570
_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_K(BH)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.89985200
_cell_length_b 8.89985200
_cell_length_c 8.89985200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.4500240459168054,
3.853748960497516,
9.439718549999998
],
[
1.8166746819722686,
1.2845829868325058,
3.1465728500000005
],
[
4.950649242637539,
0.706222619504933,
4.011515381299399
],
[
6.267949121330544,
4.4321093278250885,
6.293145699999998
],
[
... | [
[
5.450024045916805,
0,
3.146572849999999
],
[
1.8166746819722692,
5.138331947330021,
3.1465728499999988
],
[
0,
0,
6.293145699999999
]
] | [
19,
19,
5,
5,
5,
5,
5,
5,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.376 | 5.135 | 0.047474 | 225 | 225 | [
"B",
"H",
"K"
] |
mp-11499 | mp-11499 | YMg2 | # generated using pymatgen
data_YMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05944362
_cell_length_b 6.05944362
_cell_length_c 9.83989600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999587
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05944362
_cell_length_b 6.05944362
_cell_length_c 9.83989600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
3.0297219991301643,
1.7492106661750624,
9.202851293064
],
[
1.955894335542411e-15,
3.498421332350125,
4.282903293064
],
[
1.955894335542411e-15,
3.498421332350125,
0.6370447069360023
],
[
3.0297219991301643,
1.7492106661750624,
5.5569927069360014
],
... | [
[
6.059443998260327,
0,
1.716500783513174e-15
],
[
-3.029721999130161,
5.247631998525186,
3.7103391169234253e-16
],
[
0,
0,
9.839896
]
] | [
39,
39,
39,
39,
12,
12,
12,
12,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.085846 | 0 | 0.011563 | 194 | 194 | [
"Y",
"Mg"
] |
mp-1183046 | mp-1183046 | ZrTi3 | # generated using pymatgen
data_ZrTi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06670642
_cell_length_b 6.06670642
_cell_length_c 4.76309300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000460
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrTi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06670642
_cell_length_b 6.06670642
_cell_length_c 4.76309300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1907732500000008,
3.502614422325952,
2.8120791599257276e-7
],
[
3.5723197500000006,
1.7513072111629753,
3.0333533506039587
],
[
3.5723197500000015,
4.411749519170454,
-1.5746678974708188
],
[
3.57231975,
1.684344228636948,
1.3522782537980862e-7
],
... | [
[
4.763093,
0,
2.9165532982455817e-16
],
[
2.0114999912590856e-15,
5.253921633488927,
-3.033352788188126
],
[
0,
0,
6.06670642
]
] | [
40,
40,
22,
22,
22,
22,
22,
22
] | [
1,
1,
1
] | 0.031253 | 0 | 0.031253 | 194 | 194 | [
"Ti",
"Zr"
] |
mp-619 | mp-619 | UB4 | # generated using pymatgen
data_UB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02406200
_cell_length_b 7.02406200
_cell_length_c 3.95002200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UB4... | # generated using pymatgen
data_UB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02406200
_cell_length_b 7.02406200
_cell_length_c 3.95002200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UB4... | [
[
3.9500219999999997,
5.6876639638799995,
2.175632963880001
],
[
3.950022,
2.1756329638800005,
1.3363980361200005
],
[
3.9500219999999997,
4.848429036120001,
5.68766396388
],
[
3.950022,
1.3363980361200005,
4.848429036120001
],
[
0.7902295512540001... | [
[
3.950022,
0,
2.418690899430813e-16
],
[
-4.3009975226562777e-16,
7.024062,
4.3009975226562777e-16
],
[
0,
0,
7.024062
]
] | [
92,
92,
92,
92,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.50802 | 0 | 0 | 127 | 127 | [
"B",
"U"
] |
mp-570042 | mp-570042 | PrAlPt | # generated using pymatgen
data_PrAlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52069900
_cell_length_b 7.22506600
_cell_length_c 7.90113000
_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_PrAlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52069900
_cell_length_b 7.22506600
_cell_length_c 7.90113000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1301747499999997,
3.816092009484,
6.45969524958
],
[
1.13017475,
0.20355900948400002,
5.39199975042
],
[
3.390524249999999,
7.0215069905159995,
2.509130249580001
],
[
3.3905242499999995,
3.4089739905160004,
1.4414347504200005
],
[
1.13017475,
... | [
[
4.520699,
0,
2.76812978012932e-16
],
[
-4.4240769752641855e-16,
7.225066,
4.4240769752641855e-16
],
[
0,
0,
7.90113
]
] | [
59,
59,
59,
59,
13,
13,
13,
13,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.029525 | 0 | 0 | 62 | 62 | [
"Al",
"Pr",
"Pt"
] |
mp-1209536 | mp-1209536 | Rb3AsF6 | # generated using pymatgen
data_Rb3AsF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.83927472
_cell_length_b 7.11209963
_cell_length_c 7.13455231
_cell_angle_alpha 77.58723023
_cell_angle_beta 110.04923479
_cell_angle_gamma 128.27288450
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Rb3AsF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.92578622
_cell_length_b 11.10396037
_cell_length_c 7.12991106
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.56564787
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
3.567276155
],
[
5.942519031726877,
3.3374465920447904,
-2.2795568082702764
],
[
1.4662630655125932,
6.674893184089581,
-2.265962918673097
],
[
0,
0,
0
],
[
5.3522211328151545,
0.3392914954404575,
4.306175904738297
],
[
-0.4... | [
[
6.94584999862744,
0,
-1.528767131911637
],
[
-2.006661933801127,
6.674893184089581,
-1.5015793527172787
],
[
0,
0,
7.13455231
]
] | [
37,
37,
37,
33,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.715711 | 3.9487 | 0.037584 | 12 | 12 | [
"As",
"F",
"Rb"
] |
mp-864976 | mp-864976 | Mg2AgIr | # generated using pymatgen
data_Mg2AgIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54076681
_cell_length_b 4.54076681
_cell_length_c 4.54076681
_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_Mg2AgIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42161401
_cell_length_b 6.42161401
_cell_length_c 6.42161401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.310806470040409,
0.9268801437887741,
2.270383405
],
[
3.9324194101212275,
2.780640431366322,
6.811150215
],
[
2.621612940080819,
1.8537602875775478,
4.540766809999999
],
[
0,
0,
0
]
] | [
[
3.932419410121227,
0,
2.2703834050000005
],
[
1.310806470040409,
3.7075205751550966,
2.270383405
],
[
0,
0,
4.540766809999999
]
] | [
12,
12,
47,
77
] | [
1,
1,
1
] | -0.301491 | 0 | 0.000686 | 225 | 225 | [
"Mg",
"Ag",
"Ir"
] |
mp-555096 | mp-555096 | PrS2 | # generated using pymatgen
data_PrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08582400
_cell_length_b 8.12174800
_cell_length_c 8.19180690
_cell_angle_alpha 89.90234584
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr... | # generated using pymatgen
data_PrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.12174800
_cell_length_b 4.08582400
_cell_length_c 8.19180690
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.09765416
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr... | [
[
3.220740656127999,
7.069167313204211,
2.2739539434660716
],
[
2.907995343872,
3.0082992114877545,
2.2670326475048586
],
[
0.8650833438719998,
1.052568890228702,
5.9316955484563545
],
[
1.1778286561279996,
5.113436991945159,
5.9386168444175675
],
[
... | [
[
4.085824,
0,
2.5018456417397174e-16
],
[
-4.9731291225266475e-16,
8.121736203432913,
0.013842591922426482
],
[
0,
0,
8.1918069
]
] | [
59,
59,
59,
59,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.072613 | 0.4934 | 0 | 14 | 14 | [
"Pr",
"S"
] |
mp-1104013 | mp-1104013 | Dy3Ga9Pd2 | # generated using pymatgen
data_Dy3Ga9Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30992100
_cell_length_b 8.18792675
_cell_length_c 8.18792675
_cell_angle_alpha 70.90392839
_cell_angle_beta 74.74071826
_cell_angle_gamma 74.74071826
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Dy3Ga9Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30992100
_cell_length_b 9.49832600
_cell_length_c 12.62438001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.8304591772110728,
3.794991332770771,
6.000474897040831
],
[
2.0317681823939617,
6.078225098184309,
8.928169389094252
],
[
3.629150172028184,
1.5117575673572332,
3.072780404987409
],
[
2.0383965473647683,
2.701737819608833,
8.903872954878791
],
[
... | [
[
4.1579734461427185,
0,
1.1343173486344276
],
[
1.502944908279427,
7.589982665541542,
2.678705695447233
],
[
0,
0,
8.18792675
]
] | [
66,
66,
66,
31,
31,
31,
31,
31,
31,
31,
31,
31,
46,
46
] | [
1,
1,
1
] | -0.655669 | 0 | 0 | 71 | 71 | [
"Dy",
"Ga",
"Pd"
] |
mp-13567 | mp-13567 | CeS2 | # generated using pymatgen
data_CeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03679300
_cell_length_b 8.00991600
_cell_length_c 8.04619007
_cell_angle_alpha 89.82374424
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce... | # generated using pymatgen
data_CeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.00991600
_cell_length_b 4.03679300
_cell_length_c 8.04619007
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.17625576
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce... | [
[
2.896992386071,
5.048626166441782,
2.2497244945264727
],
[
0.8785958860709997,
6.966190983586257,
5.833426193273391
],
[
1.139800613929,
2.9612519335769103,
5.821105987340103
],
[
3.158197113929,
1.0436871164324357,
2.237404288593185
],
[
0.65128... | [
[
4.036793,
0,
2.471822813135221e-16
],
[
-4.904635788374187e-16,
8.009878100018692,
0.02464041186657586
],
[
0,
0,
8.04619007
]
] | [
58,
58,
58,
58,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.05747 | 0 | 0 | 14 | 14 | [
"Ce",
"S"
] |
mp-5553 | mp-5553 | Nd(CoB)2 | # generated using pymatgen
data_Nd(CoB)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58913252
_cell_length_b 5.58913252
_cell_length_c 5.58913252
_cell_angle_alpha 142.59721837
_cell_angle_beta 142.59721837
_cell_angle_gamma 53.93020906
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Nd(CoB)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58415400
_cell_length_b 3.58415400
_cell_length_c 9.96299601
_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
],
[
2.4489355123897427,
0.8431394131188082,
1.6453575169628691
],
[
0.5569673093615295,
2.529418239356424,
1.645357516740297
],
[
1.9914166312158612,
2.2343261898801465,
0.2937842440234566
],
[
1.014486190535411,
1.1382314625950862,
... | [
[
3.394919613903849,
0,
-1.1492087429258442
],
[
-0.38901679215257734,
3.372557652475232,
-1.1492087433709892
],
[
0,
0,
5.58913252
]
] | [
60,
27,
27,
5,
5
] | [
1,
1,
1
] | -0.489688 | 0 | 0 | 139 | 139 | [
"B",
"Co",
"Nd"
] |
mp-97 | mp-97 | Pr | # generated using pymatgen
data_Pr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72539491
_cell_length_b 3.72539491
_cell_length_c 3.72539491
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr
_... | # generated using pymatgen
data_Pr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26850401
_cell_length_b 5.26850401
_cell_length_c 5.26850401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr
_... | [
[
2.150857754126162,
1.5208861033102772,
3.7253949100000003
]
] | [
[
3.226286631189243,
0,
1.8626974549999997
],
[
1.0754288770630807,
3.041772206620553,
1.8626974550000002
],
[
0,
0,
3.72539491
]
] | [
59
] | [
1,
1,
1
] | 0.008038 | 0 | 0.008038 | 225 | 225 | [
"Pr"
] |
mp-19835 | mp-19835 | Nb2InC | # generated using pymatgen
data_Nb2InC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20291633
_cell_length_b 3.20291633
_cell_length_c 14.51713000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000676
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nb2InC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20291633
_cell_length_b 3.20291633
_cell_length_c 14.51713000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6014580013672233,
0.9246023341498144,
8.45030523596
],
[
2.8131045646130053e-16,
1.8492046682996288,
6.06682476404
],
[
2.8131045646130053e-16,
1.8492046682996288,
1.1917402359600011
],
[
1.6014580013672233,
0.9246023341498144,
13.32538976404
],
[
... | [
[
3.202916002734446,
0,
9.073122599695594e-16
],
[
-1.6014580013672233,
2.7738070024494434,
1.9612206157356438e-16
],
[
0,
0,
14.51713
]
] | [
41,
41,
41,
41,
49,
49,
6,
6
] | [
1,
1,
1
] | -0.407686 | 0 | 0 | 194 | 194 | [
"Nb",
"In",
"C"
] |
mp-1218541 | mp-1218541 | Sr3CaSn16 | # generated using pymatgen
data_Sr3CaSn16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.45502712
_cell_length_b 11.45502712
_cell_length_c 11.45502712
_cell_angle_alpha 156.01950329
_cell_angle_beta 103.85349147
_cell_angle_gamma 81.19199736
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Sr3CaSn16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75945400
_cell_length_b 14.12790800
_cell_length_c 17.39598800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.492000380655697,
9.739699224534148,
13.21418063627282
],
[
2.4753804844555387,
3.967839580222803,
11.254550578498028
],
[
3.401603877974564,
9.457632597290306,
6.893362382662893
],
[
3.56745419698627,
4.253941997467645,
6.112444452577971
],
[
2... | [
[
4.655616863059114,
0,
0.9887537634884265
],
[
1.8502930459325848,
10.966820654892713,
2.742791768896712
],
[
0,
0,
11.455027118619904
]
] | [
38,
38,
38,
20,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.308478 | 0 | 0.018534 | 44 | 44 | [
"Ca",
"Sn",
"Sr"
] |
mp-755788 | mp-755788 | TlCoO3 | # generated using pymatgen
data_TlCoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78674871
_cell_length_b 5.78674871
_cell_length_c 5.78674802
_cell_angle_alpha 53.72007515
_cell_angle_beta 53.72007515
_cell_angle_gamma 53.72007657
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TlCoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22905178
_cell_length_b 5.22905178
_cell_length_c 14.81044147
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.588651206312184,
3.7821108131443113,
6.325342372429376
],
[
0.8104456120449285,
0.5484677786508584,
4.186507224521876
],
[
4.228529576667198,
2.86165066403684,
3.2241812520589046
],
[
2.170567241689914,
1.4689279277583296,
7.287668344892348
],
[
... | [
[
4.664904495518368,
0,
2.362550788475626
],
[
1.7341923228387448,
4.330578591795169,
2.3625507884756263
],
[
0,
0,
5.78674802
]
] | [
81,
81,
27,
27,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.104896 | 0.5231 | 0.067085 | 148 | 148 | [
"Co",
"O",
"Tl"
] |
mp-31049 | mp-31049 | NdO2 | # generated using pymatgen
data_NdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93735419
_cell_length_b 3.93735419
_cell_length_c 6.55708044
_cell_angle_alpha 83.26261298
_cell_angle_beta 83.26261298
_cell_angle_gamma 61.95948697
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd... | # generated using pymatgen
data_NdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75137599
_cell_length_b 4.05338800
_cell_length_c 6.55708044
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.86497091
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd... | [
[
1.1337736287459406,
0.6871583740354309,
5.229414444813699
],
[
4.585625405450891,
2.779259296258773,
2.251517194700099
],
[
0.8711388250956222,
0.5279804746155212,
1.067210342682225
],
[
4.848260209101209,
2.938437195678683,
6.4137212968315716
],
[
... | [
[
3.9101640320835376,
0,
0.4619255997568984
],
[
1.8092350021132941,
3.466417670294204,
0.4619255997568984
],
[
0,
0,
6.55708044
]
] | [
60,
60,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.159659 | 3.5141 | 0 | 12 | 12 | [
"Nd",
"O"
] |
mp-1186236 | mp-1186236 | Nd2CdAg | # generated using pymatgen
data_Nd2CdAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38921858
_cell_length_b 5.38921858
_cell_length_c 5.38921858
_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_Nd2CdAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62150601
_cell_length_b 7.62150601
_cell_length_c 7.62150601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5557333989423665,
1.1000696361105433,
2.6946092899999994
],
[
4.667200196827099,
3.30020890833163,
8.083827869999999
],
[
0,
0,
0
],
[
3.111466797884732,
2.200139272221087,
5.389218579999998
]
] | [
[
4.667200196827099,
0,
2.6946092899999994
],
[
1.5557333989423672,
4.400278544442173,
2.694609289999999
],
[
0,
0,
5.38921858
]
] | [
60,
60,
48,
47
] | [
1,
1,
1
] | -0.279011 | 0 | 0.007896 | 225 | 225 | [
"Ag",
"Cd",
"Nd"
] |
mp-1223884 | mp-1223884 | In4AsP3 | # generated using pymatgen
data_In4AsP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25528800
_cell_length_b 7.36191550
_cell_length_c 7.36191550
_cell_angle_alpha 70.60966883
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_In4AsP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50929190
_cell_length_b 12.01595401
_cell_length_c 4.25528800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.255288,
0.0007569328491125106,
7.360846636643133
],
[
2.127644,
0.04697844701142148,
3.682400735281921
],
[
2.127644,
3.4552109590700333,
6.095995634216908
],
[
4.255288,
3.440051469073591,
2.5042257256202505
],
[
2.1276439999999996,
4.3415... | [
[
4.255288,
0,
2.605612414325071e-16
],
[
-4.252180691903228e-16,
6.944338065250752,
-2.444170342805448
],
[
0,
0,
7.3619155
]
] | [
49,
49,
49,
49,
33,
15,
15,
15
] | [
1,
1,
1
] | -0.209825 | 1.2212 | 0.001686 | 38 | 38 | [
"As",
"In",
"P"
] |
mp-1220984 | mp-1220984 | NaNdTi2O6 | # generated using pymatgen
data_NaNdTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47245800
_cell_length_b 5.50854500
_cell_length_c 7.73527100
_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_NaNdTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47245800
_cell_length_b 5.50854500
_cell_length_c 7.73527100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.7202767849299994,
4.216532295885,
3.8676355000000004
],
[
5.456505784929999,
1.292012704115,
4.1322757832978455e-16
],
[
0.0521798870299999,
1.5652750959300001,
3.8676355
],
[
2.7884088870299992,
3.9432699040699997,
4.1219644422043693e-16
],
[
... | [
[
5.472458,
0,
3.350914086584163e-16
],
[
-3.373011001104578e-16,
5.508545,
3.373011001104578e-16
],
[
0,
0,
7.735271
]
] | [
11,
11,
60,
60,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.407592 | 2.1393 | 0.011209 | 31 | 31 | [
"Na",
"Nd",
"O",
"Ti"
] |
mp-1218387 | mp-1218387 | Sr2TiRuO6 | # generated using pymatgen
data_Sr2TiRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94737600
_cell_length_b 3.94737600
_cell_length_c 7.95574000
_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_Sr2TiRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94737600
_cell_length_b 3.94737600
_cell_length_c 7.95574000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9736879999999999,
1.973688,
5.94292186852
],
[
1.9736879999999999,
1.973688,
2.01281813148
],
[
0,
0,
3.97787
],
[
0,
0,
0
],
[
0,
0,
5.934154643039999
],
[
0,
0,
2.0215853569599997
],
[
1.973688,
0,
3.97... | [
[
3.947376,
0,
2.4170706917155413e-16
],
[
-2.4170706917155413e-16,
3.947376,
2.4170706917155413e-16
],
[
0,
0,
7.95574
]
] | [
38,
38,
22,
44,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.866734 | 0 | 0.004991 | 123 | 123 | [
"O",
"Ru",
"Sr",
"Ti"
] |
mp-21286 | mp-21286 | MnCoGe | # generated using pymatgen
data_MnCoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79894300
_cell_length_b 5.81180900
_cell_length_c 7.05700400
_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_MnCoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79894300
_cell_length_b 5.81180900
_cell_length_c 7.05700400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.84920725,
2.740297002545,
2.1517934316640006
],
[
0.9497357499999998,
3.0715119974550005,
4.905210568336001
],
[
0.94973575,
0.165607497455,
5.680295431664
],
[
2.8492072499999996,
5.646201502545,
1.3767085683360005
],
[
2.8492072499999996,
... | [
[
3.798943,
0,
2.326181692546622e-16
],
[
-3.55870664455289e-16,
5.811809,
3.55870664455289e-16
],
[
0,
0,
7.057004
]
] | [
25,
25,
25,
25,
27,
27,
27,
27,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.201521 | 0 | 0.014191 | 62 | 62 | [
"Mn",
"Co",
"Ge"
] |
mp-5335 | mp-5335 | U2PdS4 | # generated using pymatgen
data_U2PdS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47205496
_cell_length_b 7.77595762
_cell_length_c 6.72269355
_cell_angle_alpha 71.08922683
_cell_angle_beta 60.26114841
_cell_angle_gamma 48.64962476
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_U2PdS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23218200
_cell_length_b 10.63059800
_cell_length_c 13.19444001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.6070995104124065,
4.767895375734698,
4.670016594413512
],
[
4.338148636006233,
2.759136206197781,
-2.513145363674433
],
[
-0.0036081615967930736,
0.9907293082227178,
2.9608311836146477
],
[
3.031342806055892,
3.6177056207826546,
1.3748334465796146
],... | [
[
6.359832383261441,
0,
-2.1787934003187814
],
[
-2.5248053793423573,
5.837193305854213,
-2.178793398591582
],
[
0,
0,
7.77595762
]
] | [
92,
92,
92,
92,
46,
46,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.542393 | 0 | 0 | 43 | 43 | [
"Pd",
"S",
"U"
] |
mp-989513 | mp-989513 | SrWN3 | # generated using pymatgen
data_SrWN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55367980
_cell_length_b 6.55367980
_cell_length_c 6.71311629
_cell_angle_alpha 76.70970783
_cell_angle_beta 76.70970783
_cell_angle_gamma 33.97996975
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SrWN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.53529999
_cell_length_b 3.83003000
_cell_length_c 6.71311629
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.90872408
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.6720294139445123e-16,
4.6510059760637406,
3.3181692871878443
],
[
1.915014998765396,
1.4328758469581049,
1.8883553398403896
],
[
-5.044013698661668e-16,
1.8627629365728273,
5.368449082030206
],
[
1.9150149987653957,
4.221118886449016,
-0.1619244550019... | [
[
3.8300299975307914,
0,
2.3452169885572146e-16
],
[
-1.915014998765396,
6.083881823021843,
-1.5065916629717653
],
[
0,
0,
6.71311629
]
] | [
38,
38,
74,
74,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.853898 | 1.3647 | 0.003443 | 12 | 12 | [
"Sr",
"W",
"N"
] |
mp-22750 | mp-22750 | P2Pb3O8 | # generated using pymatgen
data_P2Pb3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56020937
_cell_length_b 7.56020937
_cell_length_c 7.56020885
_cell_angle_alpha 43.18360000
_cell_angle_beta 43.18360000
_cell_angle_gamma 43.18360568
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_P2Pb3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56418555
_cell_length_b 5.56418555
_cell_length_c 20.53120528
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.388716300822453,
2.79909459276185,
4.031148254561708
],
[
2.9667193484845304,
1.8921542240105154,
7.624205147328318
],
[
5.786021055685651,
3.6902864392352797,
8.060691674862756
],
[
1.5694145936213322,
1.000962377537086,
3.5946617270272703
],
[
... | [
[
5.173741752409671,
0,
2.0475722759450132
],
[
2.1816938968973116,
4.691248816772365,
2.0475722759450132
],
[
0,
0,
7.56020885
]
] | [
15,
15,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.299706 | 3.1976 | 0.035608 | 166 | 166 | [
"O",
"P",
"Pb"
] |
mp-1189705 | mp-1189705 | Ta9(CoS3)2 | # generated using pymatgen
data_Ta9(CoS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.32788544
_cell_length_b 10.32788544
_cell_length_c 3.32770000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999643
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ta9(CoS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.32788544
_cell_length_b 10.32788544
_cell_length_c 3.32770000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.5692130999737784e-15,
4.0986938550001435,
7.961503269234825
],
[
3.327700000000002,
4.845517625171517,
2.7975605027015407
],
[
3.3277,
6.767067414617112e-16,
4.73276383076544
],
[
1.6638500000000007,
1.8038506828980596,
6.588488502115297
],
[
1... | [
[
3.3277,
0,
2.0376285767613236e-16
],
[
3.4243528109568303e-15,
8.944211480171662,
-5.163943277298197
],
[
0,
0,
10.327885440000001
]
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
27,
27,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.925721 | 0 | 0.005008 | 189 | 189 | [
"Co",
"S",
"Ta"
] |
mp-989625 | mp-989625 | SrWN3 | # generated using pymatgen
data_SrWN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69437000
_cell_length_b 6.40311973
_cell_length_c 6.72436983
_cell_angle_alpha 110.44459150
_cell_angle_beta 96.78058959
_cell_angle_gamma 90.93453665
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrWN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69437000
_cell_length_b 6.40311973
_cell_length_c 6.72436983
_cell_angle_alpha 110.44459150
_cell_angle_beta 96.78058959
_cell_angle_gamma 90.93453665
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.21570769330156034,
5.492291025448109,
0.35923182519277075
],
[
3.3904665485542735,
2.3156165341545507,
4.716099769348679
],
[
1.762925933704984,
2.4979004496932626,
1.299201339088242
],
[
1.2929726878426333,
5.361506507860544,
3.664403213549822
],
... | [
[
3.6685299636130955,
0,
-0.4361852851402751
],
[
-0.37110278515993034,
5.9883020873427055,
-2.2366186778905357
],
[
0,
0,
6.72436983
]
] | [
38,
38,
74,
74,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.857341 | 1.0807 | 0 | 1 | 1 | [
"N",
"Sr",
"W"
] |
mp-5223 | mp-5223 | GdAlO3 | # generated using pymatgen
data_GdAlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28457100
_cell_length_b 5.37112600
_cell_length_c 7.51058500
_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_GdAlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28457100
_cell_length_b 5.37112600
_cell_length_c 7.51058500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.053220914540999684,
5.137089926802,
5.63293875
],
[
2.695506414541,
2.919599073198,
1.8776462500000004
],
[
2.589064585459,
2.4515269268020004,
5.63293875
],
[
5.231350085459,
0.23403607319800002,
1.8776462500000004
],
[
2.6422855,
0,
3... | [
[
5.284571,
0,
3.2358664800084637e-16
],
[
-3.2888661318585635e-16,
5.371126,
3.2888661318585635e-16
],
[
0,
0,
7.510585
]
] | [
64,
64,
64,
64,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.69045 | 3.2481 | 0.012029 | 62 | 62 | [
"Gd",
"Al",
"O"
] |
mp-754977 | mp-754977 | LiFeO2 | # generated using pymatgen
data_LiFeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97574272
_cell_length_b 2.97574272
_cell_length_c 10.07951000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001604
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiFeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97574272
_cell_length_b 2.97574272
_cell_length_c 10.07951000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.487870999273735,
0.8590229996373254,
7.660901336970001
],
[
8.977263914663176e-19,
1.718045999274651,
2.621146336970002
],
[
1.487870999273735,
0.8590229996373254,
5.0416701069000025
],
[
8.977263914663176e-19,
1.718045999274651,
0.0019151069000017584
... | [
[
2.97574199854747,
0,
8.429591021067714e-16
],
[
-1.487870999273735,
2.5770689989119764,
1.822116898567019e-16
],
[
0,
0,
10.07951
]
] | [
3,
3,
26,
26,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.906173 | 1.7778 | 0.038767 | 186 | 186 | [
"Fe",
"Li",
"O"
] |
mp-1217916 | mp-1217916 | TaTiGaO6 | # generated using pymatgen
data_TaTiGaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67834600
_cell_length_b 4.67834600
_cell_length_c 9.08080300
_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_TaTiGaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67834600
_cell_length_b 4.67834600
_cell_length_c 9.08080300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.339173,
2.339173,
7.568286290714
],
[
0,
0,
3.027884790714
],
[
2.339173,
2.339173,
4.534653351701
],
[
0,
0,
9.075054851701
],
[
2.339173,
2.339173,
1.519599735626
],
[
0,
0,
6.060001235625999
],
[
0.91141665433... | [
[
4.678346,
0,
2.8646607271019117e-16
],
[
-2.8646607271019117e-16,
4.678346,
2.8646607271019117e-16
],
[
0,
0,
9.080803
]
] | [
73,
73,
22,
22,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.059575 | 1.7425 | 0.035079 | 102 | 102 | [
"Ga",
"O",
"Ta",
"Ti"
] |
mp-1238793 | mp-1238793 | Cs2HfBr6 | # generated using pymatgen
data_Cs2HfBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88000080
_cell_length_b 7.88000080
_cell_length_c 7.88000080
_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_Cs2HfBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.14400400
_cell_length_b 11.14400400
_cell_length_c 11.14400400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
6.8242808746416985,
4.825495283180808,
11.8200012
],
[
2.2747602915472327,
1.608498427726935,
3.9400003999999997
],
[
0,
0,
0
],
[
5.752036215056246,
1.5163829397678679,
5.797182628546401
],
[
2.1444893191709062,
1.5163829397678685,
7.880... | [
[
6.824280874641699,
0,
3.940000400000001
],
[
2.274760291547233,
6.433993710907745,
3.9400004000000006
],
[
0,
0,
7.8800007999999995
]
] | [
55,
55,
72,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.049112 | 3.3337 | 0 | 225 | 225 | [
"Br",
"Cs",
"Hf"
] |
mvc-12168 | mvc-12168 | Ca2MnWO6 | # generated using pymatgen
data_Ca2MnWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62731400
_cell_length_b 5.63497870
_cell_length_c 5.70403964
_cell_angle_alpha 60.62993379
_cell_angle_beta 60.56437263
_cell_angle_gamma 60.04563031
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca2MnWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62731400
_cell_length_b 5.63497870
_cell_length_c 5.70403964
_cell_angle_alpha 60.62993379
_cell_angle_beta 60.56437263
_cell_angle_gamma 60.04563031
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.795752560653335,
3.435915908815693,
8.687280316025381
],
[
1.5054300662644282,
1.112204660891261,
3.0225326819118576
],
[
3.2820588390700522,
2.367449348106537,
5.638274244335492
],
[
0.044978673562183116,
0.08486262723255153,
5.6456741272014055
],
... | [
[
4.900874983852459,
0,
2.765517536962144
],
[
1.6711408468924047,
4.617620373955356,
2.763667002613341
],
[
0,
0,
5.70403964
]
] | [
20,
20,
25,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.755359 | 2.5804 | 0.022185 | 1 | 1 | [
"Ca",
"Mn",
"O",
"W"
] |
mp-765385 | mp-765385 | LiV(CO3)2 | # generated using pymatgen
data_LiV(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42650220
_cell_length_b 4.76125300
_cell_length_c 6.20540092
_cell_angle_alpha 89.99990203
_cell_angle_beta 107.63724864
_cell_angle_gamma 89.99988695
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LiV(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20540092
_cell_length_b 4.76125300
_cell_length_c 7.42650220
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.63724864
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.13296059045990155,
1.0738704492278623,
0.17710575425556427
],
[
2.5135962097928632,
4.8397736757400365,
5.3691989988884465
],
[
2.4061958069906164,
4.501610043942048,
1.416940933497671
],
[
0.025542780709295314,
1.4121582689185428,
4.129420456719592
... | [
[
4.761252999990733,
0,
0.000009394403150138668
],
[
0.00001432036544063848,
5.913709175768833,
-1.8801713651045964
],
[
0,
0,
7.4265022
]
] | [
3,
3,
23,
23,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.077173 | 1.8898 | 0.06473 | 4 | 4 | [
"C",
"Li",
"O",
"V"
] |
mp-1186548 | mp-1186548 | PmBi3 | # generated using pymatgen
data_PmBi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83351647
_cell_length_b 6.83351647
_cell_length_c 6.20988600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000458
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PmBi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83351647
_cell_length_b 6.83351647
_cell_length_c 6.20988600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5524715000000016,
3.9453323913847234,
3.153744138000853e-7
],
[
4.657414500000001,
1.9726661956923623,
3.416758392687207
],
[
4.657414500000002,
4.894238093500032,
-1.6435525722811268
],
[
4.657414500000001,
2.047520987154104,
1.6367080628440817e-7
]... | [
[
6.209886,
0,
3.80245850648498e-16
],
[
2.2657464150777237e-15,
5.917998587077085,
-3.4167577619383795
],
[
0,
0,
6.83351647
]
] | [
61,
61,
83,
83,
83,
83,
83,
83
] | [
1,
1,
1
] | -0.412044 | 0 | 0.010205 | 194 | 194 | [
"Bi",
"Pm"
] |
mp-1078089 | mp-1078089 | Pd3(PbSe)2 | # generated using pymatgen
data_Pd3(PbSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05478056
_cell_length_b 6.05478056
_cell_length_c 6.05478024
_cell_angle_alpha 60.22268181
_cell_angle_beta 60.22268181
_cell_angle_gamma 60.22267636
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Pd3(PbSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07514817
_cell_length_b 6.07514817
_cell_length_c 14.80611424
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.4996030368427724,
2.4787724966740723,
3.006988078223047
],
[
2.6276600963204118,
2.1635321918865154e-18,
4.530884159111523
],
[
0.8719429405223607,
2.4787724966740723,
4.530884159111523
],
[
0,
0,
0
],
[
3.4996030368427724,
2.47877249667407... | [
[
5.2553201926408235,
0,
3.006988078223047
],
[
1.7438858810447213,
4.957544993348145,
3.006988078223047
],
[
0,
0,
6.05478024
]
] | [
46,
46,
46,
82,
82,
34,
34
] | [
1,
1,
1
] | -0.544043 | 0 | 0 | 166 | 166 | [
"Pb",
"Pd",
"Se"
] |
mp-1113319 | mp-1113319 | Rb2HgAsCl6 | # generated using pymatgen
data_Rb2HgAsCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58579064
_cell_length_b 7.58579064
_cell_length_c 7.58579064
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Rb2HgAsCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.72792800
_cell_length_b 10.72792800
_cell_length_c 10.72792800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.189829134010072,
1.5484430302983871,
3.79289532
],
[
6.569487402030214,
4.645329090895159,
11.378685959999999
],
[
4.379658268020143,
3.096886060596773,
7.585790639999997
],
[
0,
0,
0
],
[
3.215523202089048,
4.743221659270624,
5.5694495... | [
[
6.569487402030216,
0,
3.792895319999999
],
[
2.18982913401007,
6.193772121193546,
3.7928953200000004
],
[
0,
0,
7.585790639999999
]
] | [
37,
37,
80,
33,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.487384 | 0 | 0.05164 | 225 | 225 | [
"As",
"Cl",
"Hg",
"Rb"
] |
mp-1296751 | mp-1296751 | Li2VCrO4 | # generated using pymatgen
data_Li2VCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07094608
_cell_length_b 7.84522924
_cell_length_c 5.29414691
_cell_angle_alpha 93.98925013
_cell_angle_beta 112.61183478
_cell_angle_gamma 105.03734800
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li2VCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.77438035
_cell_length_b 4.07094608
_cell_length_c 8.19902118
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.87004172
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.6248392895049102,
1.8353823237875944,
1.7964224819927328
],
[
2.4778257841050384,
4.264882059137126,
6.467511836017146
],
[
3.274218331842728,
3.5268368016923595,
3.5035780971241617
],
[
2.384389197226626,
1.2586729074537837,
6.815744310522271
],
[... | [
[
3.9315443112355584,
0,
1.0562013610380738
],
[
1.7248989829872194,
4.7982346273779495,
1.4245115029206046
],
[
0,
0,
7.84522924
]
] | [
3,
3,
3,
3,
23,
23,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.41338 | 1.2109 | 0.037821 | 8 | 8 | [
"Cr",
"Li",
"O",
"V"
] |
mp-16453 | mp-16453 | BaCe2ZnS5 | # generated using pymatgen
data_BaCe2ZnS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.84148660
_cell_length_b 8.84148660
_cell_length_c 8.84148660
_cell_angle_alpha 127.13632429
_cell_angle_beta 127.13632429
_cell_angle_gamma 78.02838760
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_BaCe2ZnS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87127200
_cell_length_b 7.87127200
_cell_length_c 13.73949400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.3266838177115838,
1.707465674751748,
2.6688624879569787
],
[
3.980051453134751,
5.122397024255244,
-0.8348991361290627
],
[
0.9378078605355813,
5.742712474029856,
4.7012736841529925
],
[
0.5283250567638029,
2.3277879543890574,
-1.751875474415767
],
... | [
[
7.048445033677036,
0,
-3.503761623548076
],
[
-1.7417097628307003,
6.829862699006993,
-3.5037616246240084
],
[
0,
0,
8.8414866
]
] | [
56,
56,
58,
58,
58,
58,
30,
30,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.046086 | 0 | 0.003204 | 140 | 140 | [
"Ba",
"Ce",
"S",
"Zn"
] |
mp-15846 | mp-15846 | Lu5SbPd2 | # generated using pymatgen
data_Lu5SbPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62471876
_cell_length_b 8.62471876
_cell_length_c 8.62471876
_cell_angle_alpha 127.98684105
_cell_angle_beta 127.98684105
_cell_angle_gamma 76.64634605
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Lu5SbPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56343600
_cell_length_b 7.56343600
_cell_length_c 13.53262600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.463390220843249,
0.08233636651240006,
4.412298770651331
],
[
-0.24038673153468362,
1.326829650300491,
5.445362140758441
],
[
3.935721580230739,
3.3834496097326583,
2.1289894140184806
],
[
5.420002687926209,
5.2753968361400245,
-3.453388833925837
],
... | [
[
6.797590460502182,
0,
-3.3163727269981953
],
[
-1.6179745041106568,
6.602226486440515,
-3.3163727261691998
],
[
0,
0,
8.62471876
]
] | [
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
51,
51,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.795099 | 0 | 0 | 140 | 140 | [
"Lu",
"Pd",
"Sb"
] |
mp-1217078 | mp-1217078 | Ti2CoNi | # generated using pymatgen
data_Ti2CoNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98942300
_cell_length_b 2.98942300
_cell_length_c 5.98098200
_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_Ti2CoNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98942300
_cell_length_b 2.98942300
_cell_length_c 5.98098200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4947115,
1.4947115,
1.4843541317780002
],
[
1.4947115,
1.4947115,
4.496627868222
],
[
0,
0,
0
],
[
0,
0,
2.990491
]
] | [
[
2.989423,
0,
1.830493654123739e-16
],
[
-1.830493654123739e-16,
2.989423,
1.830493654123739e-16
],
[
0,
0,
5.980982
]
] | [
22,
22,
27,
28
] | [
1,
1,
1
] | -0.367271 | 0 | 0.030915 | 123 | 123 | [
"Co",
"Ni",
"Ti"
] |
mp-1113044 | mp-1113044 | Cs2KLaCl6 | # generated using pymatgen
data_Cs2KLaCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.21903022
_cell_length_b 8.21903022
_cell_length_c 8.21903022
_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_Cs2KLaCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.62346401
_cell_length_b 11.62346401
_cell_length_c 11.62346401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.372629654997334,
1.6777025182929137,
4.109515109999999
],
[
7.1178889649920025,
5.033107554878743,
12.328545329999999
],
[
4.745259309994667,
3.3554050365858297,
8.21903022
],
[
0,
0,
0
],
[
3.5065046218612492,
5.107268716997363,
6.0734... | [
[
7.117888964992004,
0,
4.109515109999999
],
[
2.3726296549973336,
6.710810073171658,
4.109515109999999
],
[
0,
0,
8.21903022
]
] | [
55,
55,
19,
57,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.529577 | 4.7276 | 0.018241 | 225 | 225 | [
"Cl",
"Cs",
"K",
"La"
] |
mp-1213969 | mp-1213969 | CaHfTlF7 | # generated using pymatgen
data_CaHfTlF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63535962
_cell_length_b 6.63535962
_cell_length_c 8.60434900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 116.76337588
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CaHfTlF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95728200
_cell_length_b 11.30080600
_cell_length_c 8.60434900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.6570901979737767,
1.8335559642256294,
2.1510872500000002
],
[
-0.009678782347245117,
4.090983073936573,
6.453261749999999
],
[
-0.03414123083680308,
4.106043252171582,
2.1510872500000002
],
[
3.6815526464633357,
1.818495785990621,
6.453261749999999
]... | [
[
6.63535962,
0,
4.062985959912299e-16
],
[
-2.9879482043734686,
5.9245390381622025,
4.062985959912299e-16
],
[
0,
0,
8.604349
]
] | [
20,
20,
72,
72,
81,
81,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.812576 | 5.5318 | 0 | 63 | 63 | [
"Ca",
"F",
"Hf",
"Tl"
] |
mp-30735 | mp-30735 | Ho5Sn3 | # generated using pymatgen
data_Ho5Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.92513556
_cell_length_b 8.92513556
_cell_length_c 6.53048000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999674
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ho5Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.92513556
_cell_length_b 8.92513556
_cell_length_c 6.53048000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6326200000000022,
7.729394381089833,
2.3435527304242263
],
[
4.897860000000002,
7.729394381089833,
-2.3435536099942538
],
[
4.8978600000000005,
1.83512054335273,
-1.059507409309577
],
[
1.63262,
1.83512054335273,
1.0595072004811827
],
[
1.63262... | [
[
6.53048,
0,
3.9987657144479034e-16
],
[
2.9592517389102374e-15,
7.729394381089833,
-4.462568219785013
],
[
0,
0,
8.92513556
]
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.715415 | 0 | 0 | 193 | 193 | [
"Ho",
"Sn"
] |
mp-849371 | mp-849371 | CdSnO3 | # generated using pymatgen
data_CdSnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55403400
_cell_length_b 5.67787300
_cell_length_c 8.03568800
_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_CdSnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55403400
_cell_length_b 5.67787300
_cell_length_c 8.03568800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.06725935173999965,
5.409065458561,
6.026766
],
[
2.7097576482599997,
2.570128958561,
6.026766
],
[
2.8442763517399996,
3.107744041439,
2.0089220000000005
],
[
5.48677464826,
0.26880754143900004,
2.0089220000000005
],
[
-1.738347248853795e-16,
... | [
[
5.554034,
0,
3.4008649802277853e-16
],
[
-3.47669449770759e-16,
5.677873,
3.47669449770759e-16
],
[
0,
0,
8.035688
]
] | [
48,
48,
48,
48,
50,
50,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.814789 | 0.6937 | 0.030365 | 62 | 62 | [
"Cd",
"O",
"Sn"
] |
mp-10731 | mp-10731 | Ba2PrSbO6 | # generated using pymatgen
data_Ba2PrSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16054479
_cell_length_b 6.16054479
_cell_length_c 6.16054479
_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_Ba2PrSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.71232599
_cell_length_b 8.71232599
_cell_length_c 8.71232599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.335188289291869,
3.7725478182653376,
9.240817185
],
[
1.7783960964306227,
1.257515939421778,
3.080272394999999
],
[
3.5567921928612463,
2.515031878843558,
6.160544789999999
],
[
0,
0,
0
],
[
4.511972293046327,
1.1642032266529245,
4.5061... | [
[
5.33518828929187,
0,
3.0802723949999993
],
[
1.7783960964306225,
5.030063757687117,
3.0802723949999993
],
[
0,
0,
6.16054479
]
] | [
56,
56,
59,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.989467 | 3.6872 | 0.006448 | 225 | 225 | [
"Ba",
"O",
"Pr",
"Sb"
] |
mp-1520529 | mp-1520529 | Ba2YWO6 | # generated using pymatgen
data_Ba2YWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01870131
_cell_length_b 6.01870131
_cell_length_c 6.01870131
_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_Ba2YWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.51172902
_cell_length_b 8.51172902
_cell_length_c 8.51172902
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.212348232250679,
3.685686780930169,
9.028051965000001
],
[
1.7374494107502263,
1.2285622603100568,
3.0093506550000013
],
[
3.474898821500452,
2.4571245206201127,
6.018701310000001
],
[
0,
0,
0
],
[
2.5576751270185976,
3.754274709086307,
... | [
[
5.21234823225068,
0,
3.009350655000001
],
[
1.7374494107502252,
4.914249041240225,
3.0093506550000004
],
[
0,
0,
6.01870131
]
] | [
56,
56,
39,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.080867 | 0 | 0.050246 | 225 | 225 | [
"Ba",
"O",
"W",
"Y"
] |
mp-11792 | mp-11792 | PrCuSe2 | # generated using pymatgen
data_PrCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55121600
_cell_length_b 6.78475700
_cell_length_c 7.24848863
_cell_angle_alpha 83.35379509
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78475700
_cell_length_b 7.55121600
_cell_length_c 7.24848863
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.64620491
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.4504781550527595,
2.155210047460066,
3.4272930595680005
],
[
1.9148153444106661,
1.4446784544976576,
7.202901059568
],
[
1.4953518438740918,
5.044566956455381,
4.123922940432001
],
[
4.031014654516185,
5.755098549417789,
0.3483149404320009
],
[
... | [
[
6.784757000000001,
0,
4.1544654715213e-16
],
[
-0.8389270010731488,
7.199777003915447,
4.4384191996927414e-16
],
[
0,
0,
7.551216
]
] | [
59,
59,
59,
59,
29,
29,
29,
29,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.475424 | 0.7455 | 0 | 14 | 14 | [
"Cu",
"Pr",
"Se"
] |
mp-10284 | mp-10284 | YSi3Ni | # generated using pymatgen
data_YSi3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.70575100
_cell_length_b 10.70575100
_cell_length_c 3.95879700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 158.79045365
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_YSi3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94042800
_cell_length_b 21.04579400
_cell_length_c 3.95879700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2821827285949245,
1.9793985,
6.848127557282481
],
[
2.590942844875,
1.9793985,
3.132453726697637
],
[
1.7197064858763818,
3.958797,
9.184938397410013
],
[
2.153419087593543,
3.958797,
0.7956428865701065
],
[
0.843582242404044,
3.958797,
... | [
[
3.8731255734699235,
0,
-0.7251697160198795
],
[
6.366231121171919e-16,
3.958797,
2.4240640372620725e-16
],
[
0,
0,
10.705751
]
] | [
39,
39,
14,
14,
14,
14,
14,
14,
28,
28
] | [
1,
1,
1
] | -0.646568 | 0 | 0.024345 | 65 | 65 | [
"Y",
"Si",
"Ni"
] |
mp-640566 | mp-640566 | Yb8Si11 | # generated using pymatgen
data_Yb8Si11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.04595409
_cell_length_b 13.04595409
_cell_length_c 13.04595409
_cell_angle_alpha 160.52014044
_cell_angle_beta 145.45913167
_cell_angle_gamma 39.96109427
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Yb8Si11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41413200
_cell_length_b 7.74622200
_cell_length_c 24.52140200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.264584796432542,
4.228572247097069,
0.14704566308614664
],
[
2.4731729786461005,
0.5562946727133999,
1.3622369980207523
],
[
1.1857267859660368,
2.214062104308995,
6.90779749962149
],
[
0.9996626934657727,
5.928398046656098,
5.823826823985716
],
[
... | [
[
4.350505855930318,
0,
-0.7467664373172525
],
[
-0.3947472129212552,
7.386436242260957,
-2.299715100809787
],
[
0,
0,
13.045954089999999
]
] | [
70,
70,
70,
70,
70,
70,
70,
70,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.425327 | 0 | 0.023492 | 44 | 44 | [
"Si",
"Yb"
] |
mp-1185253 | mp-1185253 | LiTl3 | # generated using pymatgen
data_LiTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01862049
_cell_length_b 6.01862049
_cell_length_c 6.01862049
_cell_angle_alpha 134.01583042
_cell_angle_beta 134.01583042
_cell_angle_gamma 67.06328367
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70179400
_cell_length_b 4.70179400
_cell_length_c 10.03401399
_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
],
[
3.0513921359737326,
1.0643876051257408,
1.1727708897363662
],
[
0.4976205128713315,
3.1931628153772227,
1.1727708894397395
],
[
1.774506324422532,
2.1287752102514816,
-1.8365393554119467
]
] | [
[
4.328277947524933,
0,
-1.8365393551153197
],
[
-0.7792652986798687,
4.257550420502963,
-1.8365393557085734
],
[
0,
0,
6.018620489999999
]
] | [
3,
81,
81,
81
] | [
1,
1,
1
] | -0.075004 | 0 | 0.039791 | 139 | 139 | [
"Li",
"Tl"
] |
mp-560562 | mp-560562 | Rb2CrF6 | # generated using pymatgen
data_Rb2CrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17340141
_cell_length_b 6.17340141
_cell_length_c 6.17340141
_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_Rb2CrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.73050800
_cell_length_b 8.73050800
_cell_length_c 8.73050800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.346322448818673,
3.7804208579695517,
9.260102115
],
[
1.7821074829395578,
1.2601402859898512,
3.0867007050000015
],
[
0,
0,
0
],
[
5.601919432451796,
3.961155218347361,
6.173401410000002
],
[
4.583067199165456,
1.0794059256120434,
4.408... | [
[
5.346322448818673,
0,
3.086700705000001
],
[
1.7821074829395576,
5.040561143959402,
3.0867007050000006
],
[
0,
0,
6.173401409999999
]
] | [
37,
37,
24,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.897488 | 0 | 0.020709 | 225 | 225 | [
"Rb",
"Cr",
"F"
] |
mp-752860 | mp-752860 | Mn3O5F | # generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45820291
_cell_length_b 5.45820291
_cell_length_c 7.24873960
_cell_angle_alpha 71.25590314
_cell_angle_beta 71.25590314
_cell_angle_gamma 70.65773078
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.90611000
_cell_length_b 6.31261600
_cell_length_c 7.24873960
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.19586089
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1363922503208954,
1.6474392204272674,
2.3166952400623066
],
[
4.225318913228197,
3.2582762343477345,
4.659686358170363
],
[
2.2572797501964383,
1.7406593716071146,
6.096951852297918
],
[
4.34620641310374,
3.3514963855275806,
8.439942970405976
],
[
... | [
[
5.1687175238545535,
0,
1.7539493052341408
],
[
1.3138811395700825,
4.998935605954848,
1.7539493052341408
],
[
0,
0,
7.2487396
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -1.936769 | 0 | 0.06281 | 12 | 12 | [
"F",
"Mn",
"O"
] |
mp-1206883 | mp-1206883 | K2CoF6 | # generated using pymatgen
data_K2CoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91451972
_cell_length_b 5.91451972
_cell_length_c 5.91451972
_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_K2CoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36439400
_cell_length_b 8.36439400
_cell_length_c 8.36439400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.122124328704027,
3.6218888469072086,
8.87177958
],
[
1.7073747762346756,
1.2072962823024025,
2.9572598599999997
],
[
0,
0,
0
],
[
2.4698951808001883,
3.7508184314868473,
4.277983942515441
],
[
4.359603924138516,
1.0783666977227648,
7.55... | [
[
5.122124328704026,
0,
2.9572598599999997
],
[
1.7073747762346767,
4.829185129209612,
2.9572598599999997
],
[
0,
0,
5.91451972
]
] | [
19,
19,
27,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.476383 | 1.1759 | 0 | 225 | 225 | [
"Co",
"F",
"K"
] |
mp-1185397 | mp-1185397 | LiNdAu2 | # generated using pymatgen
data_LiNdAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00348051
_cell_length_b 5.00348051
_cell_length_c 5.00348051
_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_LiNdAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07599000
_cell_length_b 7.07599000
_cell_length_c 7.07599000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8887608193335454,
2.042662364576757,
5.003480509999998
],
[
0,
0,
0
],
[
1.444380409666771,
1.021331182288379,
2.5017402549999987
],
[
4.333141229000319,
3.063993546865136,
7.505220764999999
]
] | [
[
4.3331412290003195,
0,
2.5017402549999996
],
[
1.4443804096667718,
4.085324729153514,
2.501740255
],
[
0,
0,
5.003480509999999
]
] | [
3,
60,
79,
79
] | [
1,
1,
1
] | -0.663594 | 0 | 0.012265 | 225 | 225 | [
"Au",
"Li",
"Nd"
] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.