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-1104194 | mp-1104194 | Ca(Mo3S4)2 | # generated using pymatgen
data_Ca(Mo3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51910600
_cell_length_b 6.59541496
_cell_length_c 6.62148229
_cell_angle_alpha 90.24176716
_cell_angle_beta 90.41803082
_cell_angle_gamma 90.58515483
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ca(Mo3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51910600
_cell_length_b 6.59541496
_cell_length_c 6.62148229
_cell_angle_alpha 90.24176716
_cell_angle_beta 90.41803082
_cell_angle_gamma 90.58515483
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
3.608945244005245,
3.8238726418993845,
1.4483646048564258
],
[
2.8424253990891755,
2.7711375456945198,
5.097724469485733
],
[
1.4774909751947563,
2.9092568440532993,
2.758556232117079
],
[
4.973879667899664,
3.685753343540605,
... | [
[
6.518932488821438,
0,
-0.04756306786101876
],
[
-0.06756184572701711,
6.595010187593904,
-0.027830147796821976
],
[
0,
0,
6.62148229
]
] | [
20,
42,
42,
42,
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.141137 | 0 | 0.019944 | 2 | 2 | [
"Ca",
"Mo",
"S"
] |
mp-505215 | mp-505215 | Ba(Cu3As)2 | # generated using pymatgen
data_Ba(Cu3As)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20954000
_cell_length_b 4.20954000
_cell_length_c 8.71867100
_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_Ba(Cu3As)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20954000
_cell_length_b 4.20954000
_cell_length_c 8.71867100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
-1.288799921720687e-16,
2.10477,
2.9336758554220004
],
[
2.10477,
0,
2.9336758554220004
],
[
-1.288799921720687e-16,
2.10477,
5.784995144578001
],
[
2.10477,
0,
5.784995144578001
],
[
2.10477,
2.10477,
4.35933... | [
[
4.20954,
0,
2.577599843441374e-16
],
[
-2.577599843441374e-16,
4.20954,
2.577599843441374e-16
],
[
0,
0,
8.718671
]
] | [
56,
29,
29,
29,
29,
29,
29,
33,
33
] | [
1,
1,
1
] | -0.272541 | 0 | 0.012866 | 123 | 123 | [
"Ba",
"Cu",
"As"
] |
mp-3071 | mp-3071 | Nd3Ni13B2 | # generated using pymatgen
data_Nd3Ni13B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02312264
_cell_length_b 5.02312264
_cell_length_c 10.92091200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000846
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Nd3Ni13B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02312264
_cell_length_b 5.02312264
_cell_length_c 10.92091200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
3.583227673584
],
[
0,
0,
7.337684326416
],
[
0,
0,
0
],
[
3.7673414982592144,
2.1750759989934276,
1.4484733212960015
],
[
1.2557804994197381,
2.1750759989934276,
5.460456000000001
],
[
0,
4.350151997986855,
5.460456... | [
[
5.0231219976789525,
0,
1.4229346532740666e-15
],
[
-2.5115609988394763,
4.350151997986855,
3.0757755314003017e-16
],
[
0,
0,
10.920912
]
] | [
60,
60,
60,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
5,
5
] | [
1,
1,
1
] | -0.366688 | 0 | 0.006312 | 191 | 191 | [
"B",
"Nd",
"Ni"
] |
mp-1008488 | mp-1008488 | BiPd | # generated using pymatgen
data_BiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30664031
_cell_length_b 4.30664031
_cell_length_c 5.79550400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000472
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_BiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30664031
_cell_length_b 4.30664031
_cell_length_c 5.79550400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
2.153320001376162,
1.2432200007056164,
4.346628000000001
],
[
2.847115135224833e-16,
2.4864400014112333,
1.4488760000000007
],
[
0,
0,
2.897752
],
[
0,
0,
0
]
] | [
[
4.306640002752324,
0,
1.2199718226880047e-15
],
[
-2.1533200013761626,
3.7296600021168493,
2.6370566353602325e-16
],
[
0,
0,
5.795504
]
] | [
83,
83,
46,
46
] | [
1,
1,
1
] | -0.320832 | 0 | 0 | 194 | 194 | [
"Bi",
"Pd"
] |
mp-1211225 | mp-1211225 | KTlSe2 | # generated using pymatgen
data_KTlSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85324536
_cell_length_b 6.85324536
_cell_length_c 6.85324536
_cell_angle_alpha 106.05490732
_cell_angle_beta 106.05490732
_cell_angle_gamma 116.54388598
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_KTlSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.24352600
_cell_length_b 8.24352600
_cell_length_c 7.20808200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.7134023828562076,
1.3565665790838766,
5.905584008193267
],
[
2.1402071485686216,
4.069699737251632,
-2.842984055420197
],
[
-1.1527673361047686,
4.069699737251631,
1.531299976668282
],
[
4.006376867529598,
1.3565665790838772,
1.5312999761047879
],
... | [
[
6.585948969346781,
0,
-1.8953227041769583
],
[
-3.732339437921952,
5.426266316335509,
-1.8953227030499713
],
[
0,
0,
6.85324536
]
] | [
19,
19,
81,
81,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.879748 | 1.3576 | 0 | 140 | 140 | [
"K",
"Se",
"Tl"
] |
mp-571599 | mp-571599 | Ba(BiPd)2 | # generated using pymatgen
data_Ba(BiPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93026900
_cell_length_b 5.00686500
_cell_length_c 11.07051694
_cell_angle_alpha 88.51024767
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ba(BiPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00686500
_cell_length_b 4.93026900
_cell_length_c 11.07051694
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.48975233
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.2325672499999998,
3.7138631202657946,
2.5722718519943046
],
[
3.6977017500000002,
1.2913095137000068,
8.36807584269466
],
[
1.2325672499999998,
3.9358875731358833,
9.655702466275471
],
[
3.69770175,
3.7596754653844835,
5.427395559098313
],
[
1.... | [
[
4.930269,
0,
3.018919074892711e-16
],
[
-3.064784322683073e-16,
5.005172633965802,
-0.130169245311036
],
[
0,
0,
11.07051694
]
] | [
56,
56,
83,
83,
83,
83,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.642474 | 0 | 0 | 11 | 11 | [
"Ba",
"Bi",
"Pd"
] |
mp-1220352 | mp-1220352 | Nd2Si3Ag | # generated using pymatgen
data_Nd2Si3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09852200
_cell_length_b 4.33466900
_cell_length_c 7.84114032
_cell_angle_alpha 73.95421207
_cell_angle_beta 74.84997770
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nd2Si3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09852200
_cell_length_b 4.33466900
_cell_length_c 14.50333399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.3937833664208,
0.48799865998529524,
4.693259912822307
],
[
0.23867609844478369,
3.6660473114916425,
0.8815201493057744
],
[
0.9898769713098081,
2.2630444151737197,
3.6559535697649093
],
[
1.5777144697401275,
2.935289035218313,
5.827038121877665
],
... | [
[
3.956077175235798,
0,
-1.0711376979932834
],
[
-0.3244018278434234,
4.15314473906856,
-1.198126691965414
],
[
0,
0,
7.84114059744301
]
] | [
60,
60,
14,
14,
14,
47
] | [
1,
1,
1
] | -0.641118 | 0 | 0 | 44 | 44 | [
"Ag",
"Nd",
"Si"
] |
mp-1025361 | mp-1025361 | Gd2Re2Si2C | # generated using pymatgen
data_Gd2Re2Si2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84925456
_cell_length_b 5.84925456
_cell_length_c 7.02255375
_cell_angle_alpha 55.05751503
_cell_angle_beta 55.05751503
_cell_angle_gamma 40.46987425
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Gd2Re2Si2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.97650400
_cell_length_b 4.04616800
_cell_length_c 7.02255375
_cell_angle_alpha 90.00000000
_cell_angle_beta 127.62046238
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.9120149010235155,
4.524633500786931,
3.8880458646221254
],
[
2.41845508715707,
0.8398978511096955,
5.276359838337517
],
[
3.514468570403666,
1.7342671535665493,
2.193428871466971
],
[
1.8160014177769195,
3.630264198330077,
6.970976831492671
],
[
... | [
[
3.812413476896655,
0,
1.355351974887482
],
[
1.5180565112839306,
5.364531351896625,
1.769487697258004
],
[
0,
0,
6.039566030814156
]
] | [
64,
64,
75,
75,
14,
14,
6
] | [
1,
1,
1
] | -0.585268 | 0 | 0 | 12 | 12 | [
"C",
"Gd",
"Re",
"Si"
] |
mp-862936 | mp-862936 | PmMgAg2 | # generated using pymatgen
data_PmMgAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04533699
_cell_length_b 5.04533699
_cell_length_c 5.04533699
_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_PmMgAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13518400
_cell_length_b 7.13518400
_cell_length_c 7.13518400
_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
],
[
2.9129266693288765,
2.0597502009815924,
5.04533699
],
[
1.4564633346644382,
1.0298751004907962,
2.5226684950000005
],
[
4.369390003993314,
3.0896253014723887,
7.5680054850000005
]
] | [
[
4.369390003993314,
0,
2.5226684950000005
],
[
1.4564633346644382,
4.119500401963185,
2.5226684950000005
],
[
0,
0,
5.04533699
]
] | [
61,
12,
47,
47
] | [
1,
1,
1
] | -0.301513 | 0 | 0 | 225 | 225 | [
"Pm",
"Mg",
"Ag"
] |
mp-27399 | mp-27399 | SbBr3 | # generated using pymatgen
data_SbBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46307300
_cell_length_b 12.33696500
_cell_length_c 14.09944100
_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_SbBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46307300
_cell_length_b 12.33696500
_cell_length_c 14.09944100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1046239567189995,
6.677123229984999,
6.504748906468
],
[
3.336160456718999,
11.828324270014999,
7.594692093532002
],
[
3.3584490432809995,
0.508640729985,
0.5449715935320002
],
[
1.1269125432809997,
5.659841770014999,
13.554469406468
],
[
2.313... | [
[
4.463073,
0,
2.7328440319054874e-16
],
[
-7.554212349221463e-16,
12.336965,
7.554212349221463e-16
],
[
0,
0,
14.099441
]
] | [
51,
51,
51,
51,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.008691 | 3.4534 | 0 | 19 | 19 | [
"Br",
"Sb"
] |
mp-30459 | mp-30459 | ScNiBi | # generated using pymatgen
data_ScNiBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42358083
_cell_length_b 4.42358083
_cell_length_c 4.42358083
_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_ScNiBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25588800
_cell_length_b 6.25588800
_cell_length_c 6.25588800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5539555829825695,
1.8059193115762155,
4.42358083
],
[
3.8309333744738523,
2.708878967364324,
6.635371244999999
],
[
0,
0,
0
]
] | [
[
3.8309333744738523,
0,
2.2117904149999994
],
[
1.2769777914912834,
3.611838623152433,
2.2117904149999994
],
[
0,
0,
4.42358083
]
] | [
21,
28,
83
] | [
1,
1,
1
] | -0.626123 | 0.2344 | 0 | 216 | 216 | [
"Sc",
"Ni",
"Bi"
] |
mp-1183661 | mp-1183661 | Cd3Hg | # generated using pymatgen
data_Cd3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40307868
_cell_length_b 6.40307868
_cell_length_c 5.19781300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000707
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cd3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40307868
_cell_length_b 6.40307868
_cell_length_c 5.19781300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.898359750000002,
4.620678017643845,
-1.6001640088971802
],
[
3.898359750000001,
1.8491063184552192,
0.000003429709411920806
],
[
3.898359750000002,
4.620678017643845,
1.6001715523109794
],
[
1.2994532500000011,
0.9245503866134077,
4.801704033149435
]... | [
[
5.197813,
0,
3.182742526508251e-16
],
[
2.1230287896939957e-15,
5.545228404257253,
-3.201538655747747
],
[
0,
0,
6.40307868
]
] | [
48,
48,
48,
48,
48,
48,
80,
80
] | [
1,
1,
1
] | 0.02052 | 0 | 0.02052 | 194 | 194 | [
"Cd",
"Hg"
] |
mp-1215226 | mp-1215226 | ZrScMnNi3 | # generated using pymatgen
data_ZrScMnNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93594301
_cell_length_b 4.93594301
_cell_length_c 4.93594390
_cell_angle_alpha 60.13753208
_cell_angle_beta 60.13753208
_cell_angle_gamma 60.13752835
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_ZrScMnNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94620036
_cell_length_b 4.94620036
_cell_length_c 12.07796048
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.0019220645514643234,
0.0013605206015964288,
0.003319905309212835
],
[
4.27655370281963,
3.027130078480923,
7.386720353541616
],
[
2.1395087978285585,
1.5144370643144822,
3.695488068601046
],
[
4.277646506843554,
1.514061609074279,
4.9224971301796785
... | [
[
4.280563805889105,
0,
2.457703582957075
],
[
1.422891836439607,
4.03715312046513,
2.457703582957075
],
[
0,
0,
4.9359439
]
] | [
40,
21,
25,
28,
28,
28
] | [
1,
1,
1
] | -0.389107 | 0 | 0.032595 | 160 | 160 | [
"Mn",
"Ni",
"Sc",
"Zr"
] |
mp-1078054 | mp-1078054 | Sn2Rh3S2 | # generated using pymatgen
data_Sn2Rh3S2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58347456
_cell_length_b 5.58347456
_cell_length_c 5.58347426
_cell_angle_alpha 61.68394076
_cell_angle_beta 61.68394076
_cell_angle_gamma 61.68394797
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sn2Rh3S2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72498163
_cell_length_b 5.72498163
_cell_length_c 13.50001644
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
3.2483980714828324,
2.327020283770505,
5.44017440385488
],
[
0,
0,
2.79173713
],
[
0.7907076837090119,
2.327020283770505,
1.32421863692744
],
[
4.039105755191844,
4.65404056754101,
3.9726559107823194
],
[
1.8709018756... | [
[
4.915380775547641,
0,
2.6484372738548796
],
[
1.5814153674180238,
4.65404056754101,
2.6484372738548796
],
[
0,
0,
5.58347426
]
] | [
50,
50,
45,
45,
45,
16,
16
] | [
1,
1,
1
] | -0.635351 | 0 | 0 | 166 | 166 | [
"Rh",
"S",
"Sn"
] |
mp-867108 | mp-867108 | LiDyTl2 | # generated using pymatgen
data_LiDyTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20133748
_cell_length_b 5.20133748
_cell_length_c 5.20133748
_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_LiDyTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35580201
_cell_length_b 7.35580201
_cell_length_c 7.35580201
_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
],
[
3.0029935942240904,
2.123437134335617,
5.201337480000001
],
[
4.504490391336136,
3.185155701503425,
7.802006220000001
],
[
1.501496797112047,
1.0617185671678084,
2.6006687400000006
]
] | [
[
4.504490391336135,
0,
2.6006687400000006
],
[
1.5014967971120448,
4.246874268671234,
2.60066874
],
[
0,
0,
5.201337479999999
]
] | [
3,
66,
81,
81
] | [
1,
1,
1
] | -0.317949 | 0 | 0 | 225 | 225 | [
"Dy",
"Li",
"Tl"
] |
mp-864597 | mp-864597 | LiMgTl2 | # generated using pymatgen
data_LiMgTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11924945
_cell_length_b 5.11924945
_cell_length_c 5.11924945
_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_LiMgTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23971200
_cell_length_b 7.23971200
_cell_length_c 7.23971200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.955600048006343,
2.089924836420573,
5.119249450000001
],
[
0,
0,
0
],
[
4.433400072009515,
3.134887254630858,
7.678874175000001
],
[
1.4778000240031723,
1.0449624182102875,
2.559624725000001
]
] | [
[
4.4334000720095155,
0,
2.5596247250000004
],
[
1.477800024003171,
4.179849672841143,
2.5596247250000004
],
[
0,
0,
5.11924945
]
] | [
3,
12,
81,
81
] | [
1,
1,
1
] | -0.150249 | 0 | 0 | 225 | 225 | [
"Li",
"Mg",
"Tl"
] |
mp-1226483 | mp-1226483 | CeThS2 | # generated using pymatgen
data_CeThS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03604400
_cell_length_b 4.03604400
_cell_length_c 5.69137700
_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_CeThS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03604400
_cell_length_b 4.03604400
_cell_length_c 5.69137700
_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
],
[
2.018022,
2.018022,
2.8456885000000005
],
[
0,
0,
2.8456885
],
[
2.018022,
2.018022,
2.47136418290894e-16
]
] | [
[
4.036044,
0,
2.47136418290894e-16
],
[
-2.47136418290894e-16,
4.036044,
2.47136418290894e-16
],
[
0,
0,
5.691377
]
] | [
58,
90,
16,
16
] | [
1,
1,
1
] | -2.204484 | 0 | 0.00536 | 123 | 123 | [
"Ce",
"S",
"Th"
] |
mp-20243 | mp-20243 | SmFeO3 | # generated using pymatgen
data_SmFeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44908600
_cell_length_b 5.68044100
_cell_length_c 7.81482200
_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_SmFeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44908600
_cell_length_b 5.68044100
_cell_length_c 7.81482200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.807957608488,
3.183864458736,
1.9537055000000005
],
[
5.3656713915120005,
0.343643958736,
1.9537055000000005
],
[
2.6411283915120003,
2.496576541264,
5.8611165000000005
],
[
0.08341460848799967,
5.336797041264,
5.8611165000000005
],
[
2.724543,... | [
[
5.449086,
0,
3.336602864089327e-16
],
[
-3.478266944197695e-16,
5.680441,
3.478266944197695e-16
],
[
0,
0,
7.814822
]
] | [
62,
62,
62,
62,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.803806 | 1.5407 | 0 | 62 | 62 | [
"Fe",
"O",
"Sm"
] |
mp-1216848 | mp-1216848 | TiNbFe4 | # generated using pymatgen
data_TiNbFe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73575960
_cell_length_b 4.73575960
_cell_length_c 7.84504200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999436
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiNbFe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73575960
_cell_length_b 4.73575960
_cell_length_c 7.84504200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4530687762760555e-15,
2.73419200218203,
0.48058727292000053
],
[
2.367880001858364,
1.3670960010910147,
7.364454727080002
],
[
2.367880001858364,
1.3670960010910147,
4.479173800152001
],
[
1.4530687762760555e-15,
2.73419200218203,
3.3658681998480007
... | [
[
4.735760003716727,
0,
1.341531625549133e-15
],
[
-2.3678800018583632,
4.101288003273044,
2.8998164178356745e-16
],
[
0,
0,
7.845042
]
] | [
22,
22,
41,
41,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.195574 | 0 | 0.013524 | 164 | 164 | [
"Fe",
"Nb",
"Ti"
] |
mp-569458 | mp-569458 | AlV4C3 | # generated using pymatgen
data_AlV4C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.92272020
_cell_length_b 2.92272020
_cell_length_c 22.81461400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000455
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AlV4C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.92272020
_cell_length_b 2.92272020
_cell_length_c 22.81461400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.839565785528576e-16,
1.6874333329193665,
5.703653499999998
],
[
1.4613599994975508,
0.8437166664596831,
17.1109605
],
[
0,
0,
14.930887244616
],
[
0,
0,
7.8837267553839965
],
[
0,
0,
19.291033755384
],
[
1.4613599994975508,
... | [
[
2.922719998995101,
0,
8.279391920620204e-16
],
[
-1.4613599994975504,
2.5311499993790494,
1.7896499688666562e-16
],
[
0,
0,
22.814614
]
] | [
13,
13,
23,
23,
23,
23,
23,
23,
23,
23,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.506118 | 0 | 0.011702 | 194 | 194 | [
"Al",
"V",
"C"
] |
mp-867245 | mp-867245 | LaAgHg2 | # generated using pymatgen
data_LaAgHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21009429
_cell_length_b 5.21009429
_cell_length_c 5.21009429
_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_LaAgHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36818601
_cell_length_b 7.36818601
_cell_length_c 7.36818601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.008049340834833,
2.127012087048033,
5.210094289999999
],
[
0,
0,
0
],
[
4.51207401125225,
3.1905181305720505,
7.815141434999999
],
[
1.5040246704174163,
1.0635060435240162,
2.6050471449999995
]
] | [
[
4.512074011252249,
0,
2.605047145
],
[
1.5040246704174176,
4.2540241740960685,
2.605047145
],
[
0,
0,
5.210094290000001
]
] | [
57,
47,
80,
80
] | [
1,
1,
1
] | -0.385304 | 0 | 0 | 225 | 225 | [
"La",
"Ag",
"Hg"
] |
mp-1222336 | mp-1222336 | LiZnRhF6 | # generated using pymatgen
data_LiZnRhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76250900
_cell_length_b 4.76250900
_cell_length_c 9.43747000
_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_LiZnRhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76250900
_cell_length_b 4.76250900
_cell_length_c 9.43747000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3812545,
2.3812545,
4.71248739486
],
[
0,
0,
9.431222394859999
],
[
2.3812545,
2.3812545,
1.5957063025400002
],
[
0,
0,
6.314441302539999
],
[
2.3812545,
2.3812545,
7.85637290102
],
[
0,
0,
3.1376379010199997
],
[
... | [
[
4.762509,
0,
2.9161957013802307e-16
],
[
-2.9161957013802307e-16,
4.762509,
2.9161957013802307e-16
],
[
0,
0,
9.43747
]
] | [
3,
3,
30,
30,
45,
45,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.41243 | 1.5896 | 0 | 102 | 102 | [
"F",
"Li",
"Rh",
"Zn"
] |
mp-755866 | mp-755866 | Mn3O5F | # generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54501589
_cell_length_b 4.54501589
_cell_length_c 9.02403500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 92.04360528
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31197800
_cell_length_b 6.54122400
_cell_length_c 9.02403500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.12771856298247974,
4.508972184454451,
3.0710505671650004
],
[
-0.12771856298247974,
4.508972184454451,
5.952984432835
],
[
-0.0851287989643258,
4.467875036043254,
2.783019580881181e-16
],
[
2.112475723241639,
2.3472885223513833,
1.51340286178
],
[... | [
[
4.54501589,
0,
2.7830195808811794e-16
],
[
-0.16207562394274788,
4.54212515596786,
2.7830195808811794e-16
],
[
0,
0,
9.024035
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -1.942603 | 0 | 0.056976 | 38 | 38 | [
"F",
"Mn",
"O"
] |
mp-675296 | mp-675296 | Mn2CuO4 | # generated using pymatgen
data_Mn2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19400092
_cell_length_b 5.80984031
_cell_length_c 6.19400038
_cell_angle_alpha 62.03129414
_cell_angle_beta 57.06198245
_cell_angle_gamma 62.03129602
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80984031
_cell_length_b 5.91693113
_cell_length_c 9.20316639
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.543515900201924,
4.85770076362269,
0.47917301719198896
],
[
0.2443510777688353,
3.8521285703155224,
0.4601641052755879
],
[
1.8939334889853803,
4.354914666969106,
-2.6273319233669654
],
[
2.6442832863221244,
1.8663920001296173,
-1.2142683669241043
],... | [
[
5.1312730149194925,
0,
-2.724753507027734
],
[
-1.5006995946734887,
4.977045333678978,
-2.8261271128857253
],
[
0,
0,
6.194000969201509
]
] | [
25,
25,
25,
25,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.647394 | 0 | 0.06049 | 74 | 74 | [
"Cu",
"Mn",
"O"
] |
mp-23849 | mp-23849 | Li2H2SO5 | # generated using pymatgen
data_Li2H2SO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90399000
_cell_length_b 5.55589400
_cell_length_c 8.26964551
_cell_angle_alpha 72.89174518
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2H2SO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55589400
_cell_length_b 4.90399000
_cell_length_c 8.26964551
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.10825482
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.40013040176,
2.3350091986198396,
4.2852681424079275
],
[
4.89922822571,
1.6106122794011335,
7.717768101610513
],
[
4.85212540176,
2.9750400552923884,
2.3499554330041343
],
[
2.4472332257099993,
3.699436974511095,
-1.0825445261984532
],
[
0.6545... | [
[
4.90399,
0,
3.0028278282753146e-16
],
[
-3.251467411059201e-16,
5.310049253912228,
-1.6344219345879396
],
[
0,
0,
8.26964551
]
] | [
3,
3,
3,
3,
1,
1,
1,
1,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.042229 | 5.5917 | 0.010543 | 4 | 4 | [
"H",
"Li",
"O",
"S"
] |
mp-1103193 | mp-1103193 | EuAlAu | # generated using pymatgen
data_EuAlAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71859100
_cell_length_b 7.53940100
_cell_length_c 7.96197500
_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_EuAlAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71859100
_cell_length_b 7.53940100
_cell_length_c 7.96197500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.17964775,
0.113980664318,
2.489956403725
],
[
1.1796477499999998,
3.883681164318,
1.4910310962750002
],
[
3.5389432499999995,
7.425420335682,
5.472018596275
],
[
3.5389432499999995,
3.6557198356819995,
6.470943903725
],
[
1.17964775,
1.2091... | [
[
4.718591,
0,
2.889303682317754e-16
],
[
-4.616551651069176e-16,
7.539401,
4.616551651069176e-16
],
[
0,
0,
7.961975
]
] | [
63,
63,
63,
63,
13,
13,
13,
13,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.665898 | 0 | 0 | 62 | 62 | [
"Al",
"Au",
"Eu"
] |
mp-1094482 | mp-1094482 | YMg5 | # generated using pymatgen
data_YMg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.70612138
_cell_length_b 8.70612138
_cell_length_c 5.36690600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 158.39262311
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YMg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26383000
_cell_length_b 17.10361399
_cell_length_c 5.36690600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
2.496290835151377,
2.603531637256239e-31,
4.375318179340398
],
[
3.2050558969670737,
2.683453,
8.089495705194247
],
[
1.0716594675499418,
2.683453,
5.615871498442349
],
[
2.1339190040298264,
2.683453,
2.4763626810173753
],
[
0.3499839274194051,
... | [
[
3.2059792189821406,
0,
-0.611787143588226
],
[
8.630643097285438e-16,
5.366906,
3.2862821271123625e-16
],
[
0,
0,
8.70612138
]
] | [
39,
12,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.01258 | 0 | 0.05606 | 38 | 38 | [
"Mg",
"Y"
] |
mp-21366 | mp-21366 | Yb(GeRu)2 | # generated using pymatgen
data_Yb(GeRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81034742
_cell_length_b 5.81034742
_cell_length_c 5.81034742
_cell_angle_alpha 136.80945055
_cell_angle_beta 136.80945055
_cell_angle_gamma 62.73136364
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Yb(GeRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27697200
_cell_length_b 4.27697200
_cell_length_c 9.92247800
_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
],
[
2.1166124264107964,
2.47886738653838,
-0.46310628456554753
],
[
1.2370532395346236,
1.4487729981317223,
3.1251928253955024
],
[
0.5268703346389901,
2.9457302885025767,
1.3310432704264954
],
[
2.82679533130643,
0.9819100961675256,... | [
[
3.976757829640151,
0,
-1.5741304396080589
],
[
-0.6230921636947301,
3.9276403846701022,
-1.5741304395619866
],
[
0,
0,
5.81034742
]
] | [
70,
32,
32,
44,
44
] | [
1,
1,
1
] | -0.58939 | 0 | 0 | 139 | 139 | [
"Yb",
"Ge",
"Ru"
] |
mp-568552 | mp-568552 | LuNi4Sn | # generated using pymatgen
data_LuNi4Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94334108
_cell_length_b 4.94334108
_cell_length_c 4.94334108
_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_LuNi4Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99094000
_cell_length_b 6.99094000
_cell_length_c 6.99094000
_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
],
[
2.854039303234136,
0.5070341295694472,
4.94334108
],
[
1.4293827961601449,
2.5218026835965652,
4.943341079999999
],
[
3.5663675567711293,
2.5218026835965643,
3.709552353207118
],
[
3.56636755677113,
2.521802683596565,
6.17712... | [
[
4.281058954851203,
0,
2.4716705399999994
],
[
1.4270196516170666,
4.0362210901795725,
2.471670539999999
],
[
0,
0,
4.943341079999999
]
] | [
71,
28,
28,
28,
28,
50
] | [
1,
1,
1
] | -0.413305 | 0 | 0.001479 | 216 | 216 | [
"Lu",
"Ni",
"Sn"
] |
mp-1226323 | mp-1226323 | Cr3NiP4 | # generated using pymatgen
data_Cr3NiP4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07336000
_cell_length_b 5.33635700
_cell_length_c 5.95783648
_cell_angle_alpha 89.90334073
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cr3NiP4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33635700
_cell_length_b 3.07336000
_cell_length_c 5.95783648
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.09665927
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.7954075121371993e-18,
0.045652469170432995,
4.820276536633338
],
[
1.5366799999999998,
2.6336378497656874,
1.7598063305003562
],
[
1.5366799999999998,
5.300483801886442,
1.179907141444583
],
[
-1.6549139229013194e-16,
2.7026795383836957,
4.15947719483... | [
[
3.07336,
0,
1.8818902433137548e-16
],
[
-3.2675716097454114e-16,
5.33634940624582,
0.009002550131859046
],
[
0,
0,
5.95783648
]
] | [
24,
24,
24,
28,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.516927 | 0 | 0 | 6 | 6 | [
"Cr",
"Ni",
"P"
] |
mp-1101258 | mp-1101258 | TiS2 | # generated using pymatgen
data_TiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42053011
_cell_length_b 3.42053011
_cell_length_c 20.18287200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000210
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42053011
_cell_length_b 3.42053011
_cell_length_c 20.18287200
_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,
10.091436
],
[
0,
0,
2.937839031192003
],
[
0,
0,
17.245032968807998
],
[
1.7102650007136406,
0.9874220003372745,
8.674699299960002
],
[
1.7102650007136406,
0.9874220003372745,
1.5251792712960024
],
[
1.7102650007136406,
... | [
[
3.4205300014272813,
0,
9.689572886829081e-16
],
[
-1.7102650007136413,
2.9622660010118236,
2.094470625299322e-16
],
[
0,
0,
20.182872
]
] | [
22,
22,
22,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.605824 | 0 | 0.002322 | 164 | 164 | [
"S",
"Ti"
] |
mp-1105034 | mp-1105034 | K3YV2O8 | # generated using pymatgen
data_K3YV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02135500
_cell_length_b 6.02135577
_cell_length_c 7.81690600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000124
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K3YV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02135538
_cell_length_b 6.02135538
_cell_length_c 7.81690600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0106773794054384,
1.7382155870676144,
2.292510924056001
],
[
-5.13333343276794e-7,
3.4764311741352287,
5.5243950759440015
],
[
0,
0,
0
],
[
0,
0,
3.908453
],
[
3.0106773794054384,
1.7382155870676144,
5.851141746744001
],
[
-5.13... | [
[
6.021355272144221,
0,
1.7057111255445409e-15
],
[
-3.010678406072127,
5.214646761202843,
3.6870170351289735e-16
],
[
0,
0,
7.816906
]
] | [
19,
19,
19,
39,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.720404 | 3.4291 | 0 | 164 | 164 | [
"K",
"O",
"V",
"Y"
] |
mp-18899 | mp-18899 | Nd2MnNiO6 | # generated using pymatgen
data_Nd2MnNiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59806800
_cell_length_b 5.44420700
_cell_length_c 9.47412793
_cell_angle_alpha 54.88873645
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Nd2MnNiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44420700
_cell_length_b 5.59806800
_cell_length_c 9.47412793
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.11126355
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.7904494962871014,
2.4978523435319997,
5.80616919748515
],
[
5.3758593110398385,
5.296886343532,
5.813851290034172
],
[
2.653756375264192,
3.100215656468,
1.940511127527732
],
[
0.06834656051145467,
0.30118165646800005,
1.9328290349787096
],
[
2... | [
[
5.4442058715512935,
0,
-0.0035052839284731453
],
[
-3.4278280288046126e-16,
5.598068,
3.4278280288046126e-16
],
[
0,
0,
7.750185608941354
]
] | [
60,
60,
60,
60,
25,
25,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.780405 | 1.5129 | 0 | 14 | 14 | [
"Mn",
"Nd",
"Ni",
"O"
] |
mp-1187190 | mp-1187190 | SrPdO3 | # generated using pymatgen
data_SrPdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03947200
_cell_length_b 4.03947200
_cell_length_c 4.03947200
_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_SrPdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03947200
_cell_length_b 4.03947200
_cell_length_c 4.03947200
_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
],
[
2.019736,
2.019736,
2.0197360000000004
],
[
2.019736,
2.019736,
2.4734632275226784e-16
],
[
2.019736,
0,
2.019736
],
[
-1.2367316137613392e-16,
2.019736,
2.019736
]
] | [
[
4.039472,
0,
2.4734632275226784e-16
],
[
-2.4734632275226784e-16,
4.039472,
2.4734632275226784e-16
],
[
0,
0,
4.039472
]
] | [
38,
46,
8,
8,
8
] | [
1,
1,
1
] | -1.677669 | 0 | 0.070122 | 221 | 221 | [
"O",
"Pd",
"Sr"
] |
mp-555123 | mp-555123 | KMnF3 | # generated using pymatgen
data_KMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26030500
_cell_length_b 4.26030500
_cell_length_c 4.26030500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26030500
_cell_length_b 4.26030500
_cell_length_c 4.26030500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
2.1301525,
2.1301525,
2.1301525000000003
],
[
0,
0,
0
],
[
2.1301525,
0,
1.3043422204103662e-16
],
[
0,
0,
2.1301525
],
[
-1.3043422204103662e-16,
2.1301525,
1.3043422204103662e-16
]
] | [
[
4.260305,
0,
2.6086844408207324e-16
],
[
-2.6086844408207324e-16,
4.260305,
2.6086844408207324e-16
],
[
0,
0,
4.260305
]
] | [
19,
25,
9,
9,
9
] | [
1,
1,
1
] | -3.019095 | 3.1383 | 0.002253 | 221 | 221 | [
"F",
"K",
"Mn"
] |
mp-11022 | mp-11022 | ScAgO2 | # generated using pymatgen
data_ScAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.24122149
_cell_length_b 3.24122149
_cell_length_c 12.52261900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998955
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.24122149
_cell_length_b 3.24122149
_cell_length_c 12.52261900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
6.2613095
],
[
1.7611016341691989e-16,
1.8713200012286317,
3.1306547499999993
],
[
1.6206110009782069,
0.9356600006143161,
9.391964250000001
],
[
1.6206110009782069,
0.9356600006143161,
7.288427232999
],
[
1.761... | [
[
3.241222001956414,
0,
9.18163466399826e-16
],
[
-1.6206110009782073,
2.8069800018429474,
1.9846757615280575e-16
],
[
0,
0,
12.522619
]
] | [
21,
21,
47,
47,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.626745 | 2.1455 | 0 | 194 | 194 | [
"Sc",
"Ag",
"O"
] |
mp-862658 | mp-862658 | LiCu3 | # generated using pymatgen
data_LiCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48562154
_cell_length_b 4.48562154
_cell_length_c 4.48562154
_cell_angle_alpha 133.03825625
_cell_angle_beta 133.03825625
_cell_angle_gamma 68.59407510
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57452800
_cell_length_b 3.57452800
_cell_length_c 7.41138999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
0,
0,
0
],
[
2.3042208896242746,
0.8049056088506787,
0.8185655139170982
],
[
0.35559751960379754,
2.414716826552037,
0.8185655142828165
],
[
1.3299092046140362,
1.6098112177013577,
-1.4242452559000427
]
] | [
[
3.278532574634513,
0,
-1.4242452562657615
],
[
-0.618714165406441,
3.219622435402716,
-1.4242452555343241
],
[
0,
0,
4.48562154
]
] | [
3,
29,
29,
29
] | [
1,
1,
1
] | -0.034679 | 0 | 0 | 139 | 139 | [
"Li",
"Cu"
] |
mp-22451 | mp-22451 | MoPRu | # generated using pymatgen
data_MoPRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90180300
_cell_length_b 6.04481600
_cell_length_c 6.97854500
_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_MoPRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90180300
_cell_length_b 6.04481600
_cell_length_c 6.97854500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
0.97545075,
0.158090072848,
1.1764780088250002
],
[
0.9754507499999998,
3.1804980728479997,
2.3127944911750005
],
[
2.9263522499999994,
5.886725927152,
5.802066991175001
],
[
2.92635225,
2.8643179271520003,
4.665750508825001
],
[
0.97545074999999... | [
[
3.901803,
0,
2.38916527742677e-16
],
[
-3.7013822829173533e-16,
6.044816,
3.7013822829173533e-16
],
[
0,
0,
6.978545
]
] | [
42,
42,
42,
42,
15,
15,
15,
15,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.524517 | 0 | 0 | 62 | 62 | [
"Mo",
"P",
"Ru"
] |
mp-753802 | mp-753802 | Sc2Ti2O7 | # generated using pymatgen
data_Sc2Ti2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52038632
_cell_length_b 5.52038632
_cell_length_c 5.22093718
_cell_angle_alpha 84.07906978
_cell_angle_beta 84.07906978
_cell_angle_gamma 108.98548237
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sc2Ti2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41254800
_cell_length_b 8.98765201
_cell_length_c 5.22093718
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.23047226
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-0.5216794277252006,
3.5508623371122945,
0.49017096469771504
],
[
-0.23709059164143428,
1.6137804321981157,
3.234275978496045
],
[
2.5808320628335646,
3.8475194177814847,
2.448333506304631
],
[
1.853482444776587,
1.3171233515289258,
0.7375429835771871
... | [
[
5.193084526976787,
0,
-0.5385704533119418
],
[
-0.758770019366635,
5.164642769310411,
-1.7959393768062406
],
[
0,
0,
5.52038632
]
] | [
21,
21,
22,
22,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.727579 | 3.6211 | 0 | 12 | 12 | [
"Sc",
"Ti",
"O"
] |
mp-1218633 | mp-1218633 | Sr3Nb2CuO9 | # generated using pymatgen
data_Sr3Nb2CuO9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83221902
_cell_length_b 5.83221902
_cell_length_c 7.10008758
_cell_angle_alpha 86.31282817
_cell_angle_beta 86.31282817
_cell_angle_gamma 57.49025504
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sr3Nb2CuO9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.22700200
_cell_length_b 5.60959400
_cell_length_c 7.10008758
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.20629022
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-6.700872043537142e-16,
1.7042881098494869,
2.193772595178581
],
[
2.80479700032891,
0,
7.10008758
],
[
2.80479700032891,
3.395439321834956,
4.531251514564863
],
[
1.7015321610773586e-17,
1.5914719396057637,
5.698855782330017
],
[
2.8047970003289... | [
[
5.60959400065782,
0,
3.4348856687108976e-16
],
[
-2.80479700032891,
5.099727431684444,
-0.37506347025655595
],
[
0,
0,
7.10008758
]
] | [
38,
38,
38,
41,
41,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.943089 | 0.2718 | 0.037979 | 12 | 12 | [
"Cu",
"Nb",
"O",
"Sr"
] |
mp-966 | mp-966 | NbS2 | # generated using pymatgen
data_NbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81621095
_cell_length_b 6.81621095
_cell_length_c 6.81621093
_cell_angle_alpha 28.55651050
_cell_angle_beta 28.55651050
_cell_angle_gamma 28.55651856
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb... | # generated using pymatgen
data_NbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36218153
_cell_length_b 3.36218153
_cell_length_c 19.60188240
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.0012863488296091178,
0.0007747557103000159,
6.811156367523357
],
[
3.571396893483573,
2.151018505466306,
6.415231964748007
],
[
2.806459280729805,
1.6903038300509834,
2.6047570104027082
]
] | [
[
3.2583212865013356,
0,
0.8292188547728919
],
[
1.5236446228262408,
2.8801327520446693,
0.8292188547728919
],
[
0,
0,
6.81621093
]
] | [
41,
16,
16
] | [
1,
1,
1
] | -1.344732 | 0 | 0.00444 | 160 | 160 | [
"Nb",
"S"
] |
mp-1217229 | mp-1217229 | Ti(Si3Mo)2 | # generated using pymatgen
data_Ti(Si3Mo)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68105426
_cell_length_b 4.68105426
_cell_length_c 6.48705400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.56276906
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ti(Si3Mo)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71195600
_cell_length_b 8.08990399
_cell_length_c 6.48705400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.185765432350003,
2.0358272686813423,
3.2435270000000003
],
[
3.578346559497668,
0.6422709300326646,
3.2435270000000003
],
[
1.149929248757254,
0.6513547913055208,
5.3918706213959995
],
[
2.372320603781684,
2.750064692661893,
1.0951833786040006
],
[... | [
[
4.68105426,
0,
2.866319058072041e-16
],
[
-2.3095233952999936,
4.071654537362685,
2.866319058072041e-16
],
[
0,
0,
6.487054
]
] | [
22,
14,
14,
14,
14,
14,
14,
42,
42
] | [
1,
1,
1
] | -0.457195 | 0 | 0.046357 | 21 | 21 | [
"Mo",
"Si",
"Ti"
] |
mp-1206188 | mp-1206188 | CaTlI3 | # generated using pymatgen
data_CaTlI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99887617
_cell_length_b 7.99887617
_cell_length_c 11.76035800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.40172920
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaTlI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62362800
_cell_length_b 15.31503000
_cell_length_c 11.76035800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
5.880179
],
[
2.3118140004195156,
3.836797891902697,
8.820268500000001
],
[
3.091177731368557e-17,
3.8207171103978657,
2.9400895000000005
],
[
9.936672948161038e-17,
5.586218454298279,
11.119641935802
],
[
2.311... | [
[
4.623628000839031,
0,
1.3097672143503948e-15
],
[
-2.3118140004195156,
7.6575150023005625,
4.89789904918327e-16
],
[
0,
0,
11.760358
]
] | [
20,
20,
81,
81,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.468477 | 3.2379 | 0.016389 | 63 | 63 | [
"Ca",
"I",
"Tl"
] |
mp-1225059 | mp-1225059 | FeCl4 | # generated using pymatgen
data_FeCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14931766
_cell_length_b 6.14931766
_cell_length_c 3.43458500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.72359672
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_FeCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51044801
_cell_length_b 9.73907601
_cell_length_c 3.43458500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | [
[
1.7172925,
0,
1.0515383816623781e-16
],
[
1.7172924999999997,
1.3254480142298002,
4.430560144661143
],
[
3.4345849999999998,
4.722099610710432,
3.641524471110458
],
[
3.434585,
1.225293907385072,
0.9449054691529474
],
[
1.7172924999999994,
4.... | [
[
3.434585,
0,
2.1030767633247561e-16
],
[
-3.641728217602687e-16,
5.947393518095503,
-1.562887719736595
],
[
0,
0,
6.14931766
]
] | [
26,
17,
17,
17,
17
] | [
1,
1,
1
] | -0.997606 | 0.2809 | 0 | 65 | 65 | [
"Cl",
"Fe"
] |
mp-1102043 | mp-1102043 | LaOs2 | # generated using pymatgen
data_LaOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38351770
_cell_length_b 5.38351770
_cell_length_c 9.28895000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999628
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38351770
_cell_length_b 5.38351770
_cell_length_c 9.28895000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.691759001351623,
1.5540876675134223,
5.252603978600002
],
[
-4.562883384438398e-17,
3.1081753350268446,
4.036346021400001
],
[
-4.562883384438398e-17,
3.1081753350268446,
0.6081289786000015
],
[
2.691759001351623,
1.5540876675134223,
8.680821021400002
... | [
[
5.383518002703246,
0,
1.52502653252517e-15
],
[
-2.691759001351623,
4.662263002540268,
3.29645385972906e-16
],
[
0,
0,
9.28895
]
] | [
57,
57,
57,
57,
76,
76,
76,
76,
76,
76,
76,
76
] | [
1,
1,
1
] | -0.06478 | 0 | 0.002787 | 194 | 194 | [
"La",
"Os"
] |
mp-1207837 | mp-1207837 | Tm3Ru | # generated using pymatgen
data_Tm3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20567100
_cell_length_b 7.24999400
_cell_length_c 9.02195100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_Tm3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20567100
_cell_length_b 7.24999400
_cell_length_c 9.02195100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
3.9299273308799996,
0.298794002722,
2.2554877500000003
],
[
2.2757436691199993,
6.951199997278,
6.76646325
],
[
0.8270918308799998,
3.326202997278,
6.76646325
],
[
5.37857916912,
3.9237910027220004,
2.2554877500000003
],
[
1.050725596707,
1.2... | [
[
6.205671,
0,
3.799877563355777e-16
],
[
-4.439340972968758e-16,
7.249994,
4.439340972968758e-16
],
[
0,
0,
9.021951
]
] | [
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.372263 | 0 | 0 | 62 | 62 | [
"Ru",
"Tm"
] |
mp-1221217 | mp-1221217 | Na3LiV4O12 | # generated using pymatgen
data_Na3LiV4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09178361
_cell_length_b 7.09178361
_cell_length_c 5.92494275
_cell_angle_alpha 75.74079956
_cell_angle_beta 75.74079956
_cell_angle_gamma 83.26401785
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Na3LiV4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.60118201
_cell_length_b 9.42276600
_cell_length_c 5.92494275
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.24100490
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.3303901336122133,
1.9802655441447943,
6.014624101993444
],
[
1.1319197533481316,
4.881441869932381,
2.637836810891604
],
[
0.13441962692747375,
0.5796891458812209,
6.562861073468533
],
[
4.3191578285627505,
6.244359364834233,
2.1239607427223643
],
... | [
[
5.742403383501246,
0,
1.4593662912137573
],
[
1.590896605961129,
6.860794928351705,
0.8318267315430043
],
[
0,
0,
7.09178361
]
] | [
11,
11,
11,
3,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.381752 | 3.157 | 0.009739 | 5 | 5 | [
"Li",
"Na",
"O",
"V"
] |
mp-865277 | mp-865277 | TmZrRu2 | # generated using pymatgen
data_TmZrRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68654960
_cell_length_b 4.68654960
_cell_length_c 4.68654960
_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_TmZrRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62778201
_cell_length_b 6.62778201
_cell_length_c 6.62778201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.705780673130533,
1.913275862374101,
4.686549599999998
],
[
0,
0,
0
],
[
4.058671009695799,
2.8699137935611523,
7.029824399999999
],
[
1.3528903365652665,
0.9566379311870508,
2.3432747999999997
]
] | [
[
4.0586710096958,
0,
2.3432747999999997
],
[
1.352890336565266,
3.826551724748203,
2.3432747999999997
],
[
0,
0,
4.686549599999999
]
] | [
69,
40,
44,
44
] | [
1,
1,
1
] | -0.567779 | 0 | 0 | 225 | 225 | [
"Ru",
"Tm",
"Zr"
] |
mp-1184909 | mp-1184909 | HoNpRu2 | # generated using pymatgen
data_HoNpRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74651084
_cell_length_b 4.74651084
_cell_length_c 4.74651084
_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_HoNpRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71258000
_cell_length_b 6.71258000
_cell_length_c 6.71258000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7403993111854774,
1.9377549360981936,
4.746510840000001
],
[
0,
0,
0
],
[
4.110598966778216,
2.9066324041472913,
7.1197662600000005
],
[
1.3701996555927383,
0.9688774680490968,
2.37325542
]
] | [
[
4.110598966778215,
0,
2.3732554200000004
],
[
1.3701996555927385,
3.875509872196389,
2.3732554200000004
],
[
0,
0,
4.74651084
]
] | [
67,
93,
44,
44
] | [
1,
1,
1
] | -0.216339 | 0 | 0.04214 | 225 | 225 | [
"Ho",
"Np",
"Ru"
] |
mp-1025258 | mp-1025258 | ZnPPd5 | # generated using pymatgen
data_ZnPPd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92444900
_cell_length_b 3.92444900
_cell_length_c 6.93238800
_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_ZnPPd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92444900
_cell_length_b 3.92444900
_cell_length_c 6.93238800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9622244999999998,
1.9622245,
2.4030319531335157e-16
],
[
0,
0,
3.466194
],
[
0,
0,
0
],
[
1.9622245,
0,
4.892865585624
],
[
-1.2015159765667579e-16,
1.9622245,
4.892865585624
],
[
1.9622245,
0,
2.0395224143760005
],
... | [
[
3.924449,
0,
2.4030319531335157e-16
],
[
-2.4030319531335157e-16,
3.924449,
2.4030319531335157e-16
],
[
0,
0,
6.932388
]
] | [
30,
15,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.486445 | 0 | 0 | 123 | 123 | [
"Zn",
"P",
"Pd"
] |
mp-28965 | mp-28965 | AgBi2F12 | # generated using pymatgen
data_AgBi2F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41645500
_cell_length_b 5.74875281
_cell_length_c 9.22547842
_cell_angle_alpha 103.99756273
_cell_angle_beta 88.64845998
_cell_angle_gamma 115.24469707
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_AgBi2F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41645500
_cell_length_b 5.74875281
_cell_length_c 9.22547842
_cell_angle_alpha 103.99756273
_cell_angle_beta 88.64845998
_cell_angle_gamma 115.24469707
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.9172903882391465,
2.512967039210394,
5.371873134245572
],
[
3.9680718615843014,
0.08810965032879485,
2.212138836173504
],
[
3.866508914893992,
4.937824428091995,
8.53160743231764
],
[
3.0897090539272236,
3.8158298784912583,
6.873510178947261
],
[
... | [
[
5.414948123844396,
0,
0.1277559513254591
],
[
2.419632652633897,
5.025934078420788,
1.3905118971656856
],
[
0,
0,
9.22547842
]
] | [
47,
83,
83,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.014769 | 0.3628 | 0 | 2 | 2 | [
"Ag",
"Bi",
"F"
] |
mp-10961 | mp-10961 | La5Si3 | # generated using pymatgen
data_La5Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.96411704
_cell_length_b 8.96411704
_cell_length_c 8.96411704
_cell_angle_alpha 126.93940468
_cell_angle_beta 126.93940468
_cell_angle_gamma 78.34956510
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La5Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.00802200
_cell_length_b 8.00802200
_cell_length_c 13.89837201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.7195062490610264,
3.6929723083308326,
4.3090507356546075
],
[
2.610236327218699,
4.674611075539111,
2.01452961351628
],
[
1.1870036693323498,
0.2236466117071488,
5.591480701865497
],
[
2.7687629567850647,
2.264040317708256,
-0.20431474989049658
],
... | [
[
7.164763591969836,
0,
-3.5769510876141797
],
[
-1.7857643079660714,
6.938651393247366,
-3.576951088760036
],
[
0,
0,
8.96411704
]
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.57893 | 0 | 0 | 140 | 140 | [
"La",
"Si"
] |
mp-20303 | mp-20303 | LaIn4Ni | # generated using pymatgen
data_LaIn4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.85110706
_cell_length_b 8.85110732
_cell_length_c 7.27815500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.12169272
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaIn4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56350900
_cell_length_b 17.10388200
_cell_length_c 7.27815500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.890398539157532,
5.45861625,
5.729978986890953
],
[
0.5188644290463619,
1.81953875,
1.94468688627953
],
[
2.204631484101948,
7.278155,
8.262886596585242
],
[
2.204631484101947,
3.6390775,
8.262886596585242
],
[
0.33639149037021293,
5.458616... | [
[
4.409262968203893,
0,
-1.1764414468295183
],
[
1.170416590335726e-15,
7.278155,
4.456584612224152e-16
],
[
0,
0,
8.85110732
]
] | [
57,
57,
49,
49,
49,
49,
49,
49,
49,
49,
28,
28
] | [
1,
1,
1
] | -0.392111 | 0 | 0 | 63 | 63 | [
"In",
"La",
"Ni"
] |
mp-755713 | mp-755713 | Tb2SbO2 | # generated using pymatgen
data_Tb2SbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24300705
_cell_length_b 7.24300705
_cell_length_c 7.24300705
_cell_angle_alpha 148.95327869
_cell_angle_beta 148.95327869
_cell_angle_gamma 44.48008208
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Tb2SbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87691000
_cell_length_b 3.87691000
_cell_length_c 13.40834599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1529059294233304,
1.2455683613426305,
4.150672128077426
],
[
2.294377220637907,
2.4787830490569656,
1.0171704180445151
],
[
0,
0,
0
],
[
2.729563689861032,
0.9310878525998991,
2.5839212729127814
],
[
0.7177194602002059,
2.7932635577996976,
... | [
[
3.735485804691445,
0,
-1.0375822522354077
],
[
-0.28820265463020717,
3.7243514103995965,
-1.037582251642651
],
[
0,
0,
7.24300705
]
] | [
65,
65,
51,
8,
8
] | [
1,
1,
1
] | -3.029475 | 0 | 0 | 139 | 139 | [
"O",
"Sb",
"Tb"
] |
mp-1105259 | mp-1105259 | La2InSi2 | # generated using pymatgen
data_La2InSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43877000
_cell_length_b 7.71721900
_cell_length_c 14.93654100
_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_La2InSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43877000
_cell_length_b 7.71721900
_cell_length_c 14.93654100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.2193849999999995,
5.7938873775060005,
0.5274241992510005
],
[
2.219385,
1.923331622494,
14.409116800749
],
[
2.219385,
1.935277877506,
6.940846300749
],
[
2.2193849999999995,
5.781941122494,
7.9956946992510005
],
[
2.2193849999999995,
4.723... | [
[
4.43877,
0,
2.717962736325648e-16
],
[
-4.725433773334569e-16,
7.717219,
4.725433773334569e-16
],
[
0,
0,
14.936541
]
] | [
57,
57,
57,
57,
57,
57,
57,
57,
49,
49,
49,
49,
14,
14,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.66286 | 0 | 0 | 55 | 55 | [
"In",
"La",
"Si"
] |
mp-1104964 | mp-1104964 | Lu(Ni2As)2 | # generated using pymatgen
data_Lu(Ni2As)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76507300
_cell_length_b 7.19029200
_cell_length_c 7.19029200
_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_Lu(Ni2As)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19029200
_cell_length_b 7.19029200
_cell_length_c 3.76507300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-2.2013920206837052e-16,
3.595146,
3.595146
],
[
1.8825365,
0,
1.1527211495015307e-16
],
[
1.8825365,
1.1088149293200003,
4.239151693272
],
[
1.8825364999999996,
6.081477070680001,
2.951140306728001
],
[
-1.5224386936644367e-16,
2.48633107068... | [
[
3.765073,
0,
2.3054422990030615e-16
],
[
-4.4027840413674105e-16,
7.190292,
4.4027840413674105e-16
],
[
0,
0,
7.190292
]
] | [
71,
71,
28,
28,
28,
28,
28,
28,
28,
28,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.6143 | 0 | 0 | 136 | 136 | [
"As",
"Lu",
"Ni"
] |
mp-1246567 | mp-1246567 | InGa2N3 | # generated using pymatgen
data_InGa2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77714723
_cell_length_b 5.77304102
_cell_length_c 5.39030300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.97649285
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_InGa2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77304102
_cell_length_b 10.00868191
_cell_length_c 5.39030300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.639609817888001,
1.6265800694826182,
4.838930313298593
],
[
5.334761317888002,
3.374204120278402,
3.830895010978584
],
[
2.6551285002250005,
0.035445558337026256,
1.9492154002025297
],
[
2.6551285002250005,
3.3312623864409234,
1.886003429467724
],
... | [
[
5.390303,
0,
1.5269485658304299e-15
],
[
8.041874321699522e-16,
5.00078418976102,
-2.8844687736286665
],
[
0,
0,
5.777147048952921
]
] | [
49,
49,
31,
31,
31,
31,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.450751 | 0.9052 | 0.013409 | 36 | 36 | [
"Ga",
"In",
"N"
] |
mp-2090 | mp-2090 | FeCo | # generated using pymatgen
data_FeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.84344600
_cell_length_b 2.84344600
_cell_length_c 2.84344600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe... | # generated using pymatgen
data_FeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.84344600
_cell_length_b 2.84344600
_cell_length_c 2.84344600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe... | [
[
0,
0,
0
],
[
1.421723,
1.421723,
1.4217230000000003
]
] | [
[
2.843446,
0,
1.7411085212241725e-16
],
[
-1.7411085212241725e-16,
2.843446,
1.7411085212241725e-16
],
[
0,
0,
2.843446
]
] | [
26,
27
] | [
1,
1,
1
] | -0.06793 | 0 | 0 | 221 | 221 | [
"Fe",
"Co"
] |
mp-765663 | mp-765663 | VF3 | # generated using pymatgen
data_VF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86993700
_cell_length_b 4.86993700
_cell_length_c 9.03137100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VF3... | # generated using pymatgen
data_VF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86993700
_cell_length_b 4.86993700
_cell_length_c 9.03137100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VF3... | [
[
2.4349685,
2.4349685,
2.9604924451710004
],
[
2.4349685,
2.4349685,
6.070878554829
],
[
0,
0,
1.5551930548289998
],
[
0,
0,
7.476177945171
],
[
3.3187695366970003,
1.5511674633030001,
4.5156855
],
[
3.4660023420179997,
1.40393... | [
[
4.869937,
0,
2.9819763795496323e-16
],
[
-2.9819763795496323e-16,
4.869937,
2.9819763795496323e-16
],
[
0,
0,
9.031371
]
] | [
23,
23,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.170629 | 1.7379 | 0.051424 | 136 | 136 | [
"F",
"V"
] |
mp-1306042 | mp-1306042 | SrLa2(CoO3)3 | # generated using pymatgen
data_SrLa2(CoO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51694358
_cell_length_b 5.47684104
_cell_length_c 6.69727280
_cell_angle_alpha 90.41073221
_cell_angle_beta 89.10173501
_cell_angle_gamma 119.75220496
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_SrLa2(CoO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.50900923
_cell_length_b 5.51757665
_cell_length_c 6.69727280
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.75772143
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
5.479881897363039,
3.195021035003876,
5.667743690594862
],
[
2.7502709527330462,
1.593449248959439,
1.1925416694881794
],
[
5.469243683867835,
0.0004453985547787982,
3.403461614242776
],
[
2.7331270885361603,
1.5893927696487118,
4.55366307606246
],
[... | [
[
5.47670031523252,
0,
0.03926110747650717
],
[
2.737233109269316,
4.789231771815033,
0.08648934188965855
],
[
0,
0,
6.6972728
]
] | [
38,
57,
57,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.364245 | 0 | 0.041905 | 8 | 8 | [
"Co",
"La",
"O",
"Sr"
] |
mp-3816 | mp-3816 | Er6Ni2Sn | # generated using pymatgen
data_Er6Ni2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.34028054
_cell_length_b 8.34028054
_cell_length_c 8.34028054
_cell_angle_alpha 113.05537361
_cell_angle_beta 109.76607566
_cell_angle_gamma 105.67608845
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Er6Ni2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.19989600
_cell_length_b 9.59545000
_cell_length_c 10.07622800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.2812671506642825,
3.287586541043141,
2.252485371073959
],
[
5.77543775121316,
0.9160466898991884,
0.12782462224992164
],
[
4.387711427622035,
1.8116637130561069,
5.511449786624142
],
[
-0.8193611585573554,
4.982372449986428,
-2.2452243721067977
],
... | [
[
7.848880950000668,
0,
-2.8205225229364497
],
[
-4.280530680935988,
6.794036163042534,
-2.2535326025462052
],
[
0,
0,
8.34028054
]
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
28,
28,
28,
28,
50,
50
] | [
1,
1,
1
] | -0.42109 | 0 | 0.015883 | 71 | 71 | [
"Er",
"Ni",
"Sn"
] |
mp-1883 | mp-1883 | SnTe | # generated using pymatgen
data_SnTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53766968
_cell_length_b 4.53766968
_cell_length_c 4.53766968
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn... | # generated using pymatgen
data_SnTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41723400
_cell_length_b 6.41723400
_cell_length_c 6.41723400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn... | [
[
0,
0,
0
],
[
2.6198248112416027,
1.852495889549704,
4.53766968
]
] | [
[
3.929737216862404,
0,
2.2688348400000002
],
[
1.3099124056208005,
3.7049917790994087,
2.2688348400000002
],
[
0,
0,
4.53766968
]
] | [
50,
52
] | [
1,
1,
1
] | -0.497162 | 0.6624 | 0 | 225 | 225 | [
"Sn",
"Te"
] |
mp-22896 | mp-22896 | LaCl3 | # generated using pymatgen
data_LaCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60296539
_cell_length_b 7.60296539
_cell_length_c 4.37540800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999472
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60296539
_cell_length_b 7.60296539
_cell_length_c 4.37540800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.093852000000001,
2.1947871740511116,
3.8014824927429394
],
[
3.281556000000002,
4.3895743481022205,
-4.045141207110186e-7
],
[
1.093852000000001,
2.5810763010456284,
-0.8294571515250444
],
[
3.281556,
0.5722139380827359,
4.952963155032135
],
[
... | [
[
4.375408,
0,
2.6791647010818613e-16
],
[
2.5208680426135244e-15,
6.58436152215333,
-3.8014833017711807
],
[
0,
0,
7.60296539
]
] | [
57,
57,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.867233 | 3.6699 | 0 | 176 | 176 | [
"La",
"Cl"
] |
mp-550944 | mp-550944 | Sr2Fe2Se2OF2 | # generated using pymatgen
data_Sr2Fe2Se2OF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16460481
_cell_length_b 4.16457989
_cell_length_c 9.90532549
_cell_angle_alpha 102.13126545
_cell_angle_beta 102.13526104
_cell_angle_gamma 90.00000155
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Sr2Fe2Se2OF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16459235
_cell_length_b 4.16459235
_cell_length_c 18.91521471
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.6234396931829553,
2.7475382740020025,
2.294569799840388
],
[
1.2597185700581535,
1.3196531218830525,
5.8598368896912225
],
[
1.847422130699135,
4.0671873286936595,
8.592263381711062
],
[
-0.09414719886450137,
2.0335997651339235,
-0.43770187906324726
... | [
[
4.07146449875928,
0,
-0.8757296931903402
],
[
-0.18830216405367212,
4.067191395885055,
-0.8754596893783412
],
[
0,
0,
9.9056051019757
]
] | [
38,
38,
26,
26,
34,
34,
8,
9,
9
] | [
1,
1,
1
] | -2.353429 | 0 | 0.010258 | 139 | 139 | [
"F",
"Fe",
"O",
"Se",
"Sr"
] |
mp-11604 | mp-11604 | KSm2CuS4 | # generated using pymatgen
data_KSm2CuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17603819
_cell_length_b 7.17603819
_cell_length_c 13.92419200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 147.38143263
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_KSm2CuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03038200
_cell_length_b 13.77454599
_cell_length_c 13.92419200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.0151909991612014,
5.394842262531145,
10.443144000000002
],
[
1.0538005201457507e-16,
1.4924307349068233,
3.4810480000000017
],
[
-2.3848166284113676e-16,
5.034968473869016,
0.8746063479040004
],
[
2.0151909991612014,
1.8523045235689513,
7.8367023479040... | [
[
4.030381998322402,
0,
1.141714299193788e-15
],
[
-2.0151909991612014,
6.887272997437967,
4.394056099971333e-16
],
[
0,
0,
13.924192
]
] | [
19,
19,
62,
62,
62,
62,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.893191 | 1.0583 | 0 | 63 | 63 | [
"Cu",
"K",
"S",
"Sm"
] |
mp-391 | mp-391 | HoAl2 | # generated using pymatgen
data_HoAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54614254
_cell_length_b 5.54614254
_cell_length_c 5.54614254
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_HoAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84343000
_cell_length_b 7.84343000
_cell_length_c 7.84343000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
4.803100332649552,
3.3963048159358604,
8.31921381
],
[
0,
0,
0
],
[
2.401550166324776,
1.6981524079679307,
4.159606905
],
[
3.2020668884330346,
3.962355618591837,
5.546142540000001
],
[
2.401550166324776,
1.6981524079679307,
6.932678175
... | [
[
4.803100332649552,
0,
2.7730712700000004
],
[
1.6010334442165175,
4.528406421247814,
2.7730712700000004
],
[
0,
0,
5.54614254
]
] | [
67,
67,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.512162 | 0 | 0 | 227 | 227 | [
"Al",
"Ho"
] |
mp-9421 | mp-9421 | Ho(CuO2)2 | # generated using pymatgen
data_Ho(CuO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26178567
_cell_length_b 6.26178567
_cell_length_c 6.26178567
_cell_angle_alpha 126.12203278
_cell_angle_beta 126.12203278
_cell_angle_gamma 79.68766408
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ho(CuO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67369600
_cell_length_b 5.67369600
_cell_length_c 9.61551800
_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
],
[
3.4669683169397905,
1.2216149384604584,
0.560473787125038
],
[
1.7334841584698952,
0.6108074692302291,
3.411129728562519
],
[
1.0803602589042456,
3.054037346151146,
2.1259202045862424
],
[
1.0803602589042456,
3.054037346151146,
... | [
[
5.058040355630153,
0,
-2.5704190478490982
],
[
-1.3062477991312993,
4.886459753841834,
-2.570419047952553
],
[
0,
0,
6.26178567
]
] | [
67,
67,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.087629 | 0 | 0 | 88 | 88 | [
"Cu",
"Ho",
"O"
] |
mp-30721 | mp-30721 | Hg5Pd2 | # generated using pymatgen
data_Hg5Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.95158100
_cell_length_b 9.95158100
_cell_length_c 3.00102900
_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_Hg5Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.95158100
_cell_length_b 9.95158100
_cell_length_c 3.00102900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0010289999999995,
9.314570348609,
2.0384719004590006
],
[
-4.845381865028337e-16,
7.913109099540999,
9.314570348609
],
[
-1.7985889105019357e-16,
2.937318599541,
5.612801151391
],
[
-4.2949969985508717e-16,
7.014262400459,
4.338779848609001
],
[
... | [
[
3.001029,
0,
1.837600279499191e-16
],
[
-6.093585909052808e-16,
9.951581,
6.093585909052808e-16
],
[
0,
0,
9.951581
]
] | [
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.059868 | 0 | 0.03711 | 127 | 127 | [
"Hg",
"Pd"
] |
mp-1215659 | mp-1215659 | Zr2CoMo3 | # generated using pymatgen
data_Zr2CoMo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25560024
_cell_length_b 5.25524800
_cell_length_c 8.74718900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 60.00221705
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zr2CoMo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25560024
_cell_length_b 5.25560024
_cell_length_c 8.74718900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-5.366485498665697e-10,
3.0343899992176633,
3.854510063173
],
[
2.627623999731676,
1.5171949996088316,
4.892678936827
],
[
2.627623999731676,
1.5171949996088316,
8.228104563173
],
[
-5.366485498665697e-10,
3.0343899992176633,
0.5190844368270017
],
[
... | [
[
5.255248,
0,
3.2179113209627646e-16
],
[
-2.627624000804973,
4.5515849988264945,
3.218127006249901e-16
],
[
0,
0,
8.747189
]
] | [
40,
40,
40,
40,
27,
27,
42,
42,
42,
42,
42,
42
] | [
1,
1,
1
] | -0.132609 | 0 | 0.049176 | 194 | 194 | [
"Co",
"Mo",
"Zr"
] |
mp-1087228 | mp-1087228 | Er2NiAs2 | # generated using pymatgen
data_Er2NiAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06307151
_cell_length_b 4.06307151
_cell_length_c 14.16822100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999197
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Er2NiAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06307151
_cell_length_b 4.06307151
_cell_length_c 14.16822100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.031536001574412,
1.1729076675643282,
8.746567047477003
],
[
5.897848134632484e-16,
2.345815335128657,
5.421653952523
],
[
5.897848134632484e-16,
2.345815335128657,
1.6624565474769994
],
[
2.031536001574412,
1.1729076675643282,
12.505764452523001
],
... | [
[
4.063072003148824,
0,
1.150974623889208e-15
],
[
-2.0315360015744113,
3.518723002692985,
2.487913759714152e-16
],
[
0,
0,
14.168221
]
] | [
68,
68,
68,
68,
28,
28,
33,
33,
33,
33
] | [
1,
1,
1
] | -1.227679 | 0 | 0.006645 | 194 | 194 | [
"As",
"Er",
"Ni"
] |
mp-1222816 | mp-1222816 | Li2CoNiO4 | # generated using pymatgen
data_Li2CoNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15659061
_cell_length_b 5.15659061
_cell_length_c 5.00970618
_cell_angle_alpha 78.87381522
_cell_angle_beta 78.87381522
_cell_angle_gamma 33.52817040
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li2CoNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.87487601
_cell_length_b 2.97464800
_cell_length_c 5.00970618
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.62676948
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.48662262897863845,
3.6782121714533407,
1.6154308410729072
],
[
2.0703938585089126,
1.2287008291861228,
1.7164520580384754
],
[
1.2785082437437754,
2.4534565003197315,
-0.9123538554443085
],
[
0,
0,
0
],
[
1.0548829056134967,
0.7500903489297... | [
[
2.8482269003139877,
0,
-0.8579826674832661
],
[
-0.2912104128264369,
4.906913000639463,
-0.9667250434053509
],
[
0,
0,
5.156590609999999
]
] | [
3,
3,
27,
28,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.56295 | 0 | 0.077496 | 12 | 12 | [
"Co",
"Li",
"Ni",
"O"
] |
mp-1114619 | mp-1114619 | Rb3BiCl6 | # generated using pymatgen
data_Rb3BiCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.24168874
_cell_length_b 8.24168874
_cell_length_c 8.24168874
_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_Rb3BiCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.65550799
_cell_length_b 11.65550799
_cell_length_c 11.65550799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.379170606308054,
1.682327669320135,
4.120844370000002
],
[
7.13751181892416,
5.046983007960403,
12.36253311
],
[
4.758341212616106,
3.3646553386402696,
8.24168874
],
[
0,
0,
0
],
[
3.4877927337294174,
5.161482229134331,
6.0410342210889
... | [
[
7.137511818924161,
0,
4.120844370000001
],
[
2.3791706063080538,
6.729310677280537,
4.12084437
],
[
0,
0,
8.241688739999999
]
] | [
37,
37,
37,
83,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.921171 | 4.146 | 0 | 225 | 225 | [
"Bi",
"Cl",
"Rb"
] |
mp-30596 | mp-30596 | Cu11Sb3 | # generated using pymatgen
data_Cu11Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.92445118
_cell_length_b 9.92445118
_cell_length_c 4.32139900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.88018893
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cu11Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82201800
_cell_length_b 19.25427400
_cell_length_c 4.32139900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.321399,
0.9191501335851966,
9.694260288944589
],
[
4.3405555663801253e-16,
2.699144600228677,
7.800572587740621
],
[
4.321399000000001,
3.3815680383572726,
0.6010319871369989
],
[
4.321399,
2.0884234979426055,
5.154845486850884
],
[
4.321399000... | [
[
4.321399,
0,
2.646093726594287e-16
],
[
7.522092132760282e-16,
4.677561213550991,
-1.1714429932286232
],
[
0,
0,
9.92445118
]
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
51,
51,
51
] | [
1,
1,
1
] | 0.014994 | 0 | 0.041165 | 38 | 38 | [
"Cu",
"Sb"
] |
mp-1178001 | mp-1178001 | Li2CrO2 | # generated using pymatgen
data_Li2CrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72006193
_cell_length_b 10.21521191
_cell_length_c 4.72006255
_cell_angle_alpha 79.56333564
_cell_angle_beta 77.53607623
_cell_angle_gamma 100.43654975
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li2CrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95555650
_cell_length_b 3.68017300
_cell_length_c 9.77840950
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6949653278470374,
0.4864622776317341,
1.6025738368626525
],
[
-0.22269956473719194,
2.729430153518473,
1.6025129768807918
],
[
2.960441095334219,
3.8509253063685116,
5.855083470687365
],
[
1.2361334125388204,
1.6079529445191052,
6.710168082235652
],
... | [
[
4.641973768714953,
0,
-0.8550228965341329
],
[
-1.193335324622842,
4.485962667549484,
-0.8550322942860791
],
[
0,
0,
10.21521191
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.089189 | 2.6563 | 0.020048 | 71 | 71 | [
"Cr",
"Li",
"O"
] |
mp-1186603 | mp-1186603 | PmMg3 | # generated using pymatgen
data_PmMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22691918
_cell_length_b 5.22691918
_cell_length_c 5.22691918
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_PmMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39197999
_cell_length_b 7.39197999
_cell_length_c 7.39197999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
0,
0,
0
],
[
3.0177631956054185,
2.133880819627776,
5.226919180000001
],
[
1.5088815978027088,
1.066940409813888,
2.61345959
],
[
4.526644793408128,
3.2008212294416647,
7.840378770000001
]
] | [
[
4.526644793408127,
0,
2.6134595900000006
],
[
1.508881597802709,
4.2677616392555535,
2.6134595900000006
],
[
0,
0,
5.22691918
]
] | [
61,
12,
12,
12
] | [
1,
1,
1
] | -0.11877 | 0 | 0 | 225 | 225 | [
"Mg",
"Pm"
] |
mp-1104526 | mp-1104526 | Sc(Ni2As)2 | # generated using pymatgen
data_Sc(Ni2As)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08427400
_cell_length_b 7.08427400
_cell_length_c 3.74651900
_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_Sc(Ni2As)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08427400
_cell_length_b 7.08427400
_cell_length_c 3.74651900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.746519,
3.542137,
3.5421370000000003
],
[
1.8732595,
0,
1.1470406253236857e-16
],
[
1.8732594999999999,
4.178786535832001,
1.0971981885720004
],
[
1.8732594999999999,
2.905487464168,
5.987075811428001
],
[
3.746519,
0.6366495358320001,
... | [
[
3.746519,
0,
2.2940812506473714e-16
],
[
-4.337866739191408e-16,
7.084274,
4.337866739191408e-16
],
[
0,
0,
7.084274
]
] | [
21,
21,
28,
28,
28,
28,
28,
28,
28,
28,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.588014 | 0 | 0 | 136 | 136 | [
"As",
"Ni",
"Sc"
] |
mp-865586 | mp-865586 | VGaRu2 | # generated using pymatgen
data_VGaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26176793
_cell_length_b 4.26176793
_cell_length_c 4.26176793
_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_VGaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02705001
_cell_length_b 6.02705001
_cell_length_c 6.02705001
_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
],
[
2.460532861609215,
1.7398594717762148,
4.2617679299999995
],
[
3.6907992924138213,
2.609789207664323,
6.392651895
],
[
1.230266430804608,
0.8699297358881068,
2.1308839649999998
]
] | [
[
3.6907992924138213,
0,
2.1308839650000007
],
[
1.230266430804606,
3.479718943552432,
2.130883965
],
[
0,
0,
4.2617679299999995
]
] | [
23,
31,
44,
44
] | [
1,
1,
1
] | -0.470117 | 0 | 0 | 225 | 225 | [
"V",
"Ga",
"Ru"
] |
mp-561443 | mp-561443 | Ba3(PS4)2 | # generated using pymatgen
data_Ba3(PS4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73312363
_cell_length_b 6.73312363
_cell_length_c 8.78790300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999633
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ba3(PS4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73312363
_cell_length_b 6.73312363
_cell_length_c 8.78790300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.366562001750018,
1.9436853341937061,
5.5816014388380015
],
[
7.944107596561784e-16,
3.8873706683874114,
3.206301561162001
],
[
0,
0,
0
],
[
7.944107596561784e-16,
3.8873706683874114,
6.868071346911001
],
[
3.366562001750018,
1.9436853341937... | [
[
6.733124003500035,
0,
1.907338797225837e-15
],
[
-3.3665620017500166,
5.831056002581119,
4.122849150871454e-16
],
[
0,
0,
8.787903
]
] | [
56,
56,
56,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.557336 | 2.0716 | 0.010881 | 164 | 164 | [
"Ba",
"P",
"S"
] |
mp-22767 | mp-22767 | ThGa4Co | # generated using pymatgen
data_ThGa4Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.12238462
_cell_length_b 8.12238462
_cell_length_c 6.59873800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.07296189
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ThGa4Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19446400
_cell_length_b 15.69391600
_cell_length_c 6.59873800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5561217328189825,
4.9490535,
5.822351500562566
],
[
2.4961097700844954,
1.6496844999999998,
1.2170058395707757
],
[
0,
0,
0
],
[
5.305790018540953e-16,
3.2993689999999996,
2.0202808425280015e-16
],
[
3.28277352397465,
0.3632341319479999,
... | [
[
4.052231502903477,
0,
-1.0830272798666587
],
[
1.0611580037081908e-15,
6.598738,
4.0405616850560034e-16
],
[
0,
0,
8.12238462
]
] | [
90,
90,
31,
31,
31,
31,
31,
31,
31,
31,
27,
27
] | [
1,
1,
1
] | -0.496039 | 0 | 0 | 63 | 63 | [
"Co",
"Ga",
"Th"
] |
mp-1298361 | mp-1298361 | LaNiO3 | # generated using pymatgen
data_LaNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46805051
_cell_length_b 6.68717635
_cell_length_c 6.68676537
_cell_angle_alpha 70.42143197
_cell_angle_beta 90.01808041
_cell_angle_gamma 90.02295612
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71121601
_cell_length_b 10.92700622
_cell_length_c 5.46805051
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.732386816796219,
4.705668149329199,
3.3661358197963707
],
[
0.00025266407494864944,
3.1483011759689394,
7.80460846680972
],
[
2.7333131849972494,
1.596522440661111,
5.561079095872241
],
[
-0.0003755322380537458,
6.299223216684002,
5.581926031815451
]... | [
[
5.4680500711114775,
0,
-0.002190828388793634
],
[
-0.0012123233227853483,
6.30015563971868,
2.240729470289597
],
[
0,
0,
6.68717635
]
] | [
57,
57,
57,
57,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.428134 | 0 | 0.04357 | 65 | 65 | [
"La",
"Ni",
"O"
] |
mp-1186775 | mp-1186775 | SrYb | # generated using pymatgen
data_SrYb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13523873
_cell_length_b 4.13523873
_cell_length_c 6.53452000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001166
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SrYb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13523873
_cell_length_b 4.13523873
_cell_length_c 6.53452000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
2.0676190006010198,
1.1937406670930415,
3.2672600000000007
],
[
0,
0,
0
]
] | [
[
4.1352380012020395,
0,
1.171417587342112e-15
],
[
-2.0676190006010198,
3.5812220012791243,
2.5321034372023333e-16
],
[
0,
0,
6.53452
]
] | [
38,
70
] | [
1,
1,
1
] | 0.050697 | 0 | 0.050697 | 187 | 187 | [
"Sr",
"Yb"
] |
mp-570963 | mp-570963 | TaCr2 | # generated using pymatgen
data_TaCr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90171773
_cell_length_b 4.90171773
_cell_length_c 8.04410600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999637
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaCr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90171773
_cell_length_b 4.90171773
_cell_length_c 8.04410600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4508589994723278,
1.4150039995743182,
4.511721864538
],
[
5.347892128941943e-16,
2.8300079991486364,
0.48966886453800024
],
[
5.347892128941943e-16,
2.8300079991486364,
3.532384135462
],
[
2.4508589994723278,
1.4150039995743182,
7.554437135462001
],
... | [
[
4.901717998944655,
0,
1.388543699416108e-15
],
[
-2.450858999472327,
4.245011998722955,
3.001436464184165e-16
],
[
0,
0,
8.044106
]
] | [
73,
73,
73,
73,
24,
24,
24,
24,
24,
24,
24,
24
] | [
1,
1,
1
] | -0.10132 | 0 | 0.012792 | 194 | 194 | [
"Ta",
"Cr"
] |
mp-1215213 | mp-1215213 | ZrTaCr4 | # generated using pymatgen
data_ZrTaCr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98108361
_cell_length_b 4.98108361
_cell_length_c 4.98108361
_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_ZrTaCr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04431600
_cell_length_b 7.04431600
_cell_length_c 7.04431600
_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
],
[
4.313744944634299,
3.0502783026601,
7.471625414999998
],
[
2.875827087259568,
3.556063249693987,
4.981083609999998
],
[
2.158093262136481,
1.5260054303680053,
3.737932158576054
],
[
2.158093262136481,
1.5260054303680053,
6.22... | [
[
4.3137449446342995,
0,
2.4905418049999994
],
[
1.4379149815447652,
4.067037736880134,
2.490541805
],
[
0,
0,
4.981083609999999
]
] | [
40,
73,
24,
24,
24,
24
] | [
1,
1,
1
] | -0.069948 | 0 | 0.003252 | 216 | 216 | [
"Cr",
"Ta",
"Zr"
] |
mp-639690 | mp-639690 | PuS2 | # generated using pymatgen
data_PuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92294000
_cell_length_b 3.92294000
_cell_length_c 7.67791300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu... | # generated using pymatgen
data_PuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92294000
_cell_length_b 3.92294000
_cell_length_c 7.67791300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu... | [
[
1.96147,
0,
5.902103858056
],
[
-1.2010539785617795e-16,
1.96147,
1.775809141944
],
[
-1.2010539785617795e-16,
1.96147,
6.611550697169
],
[
1.9614699999999998,
1.96147,
3.8389565000000005
],
[
0,
0,
3.8389565
],
[
1.96147,
0,
... | [
[
3.92294,
0,
2.402107957123559e-16
],
[
-2.402107957123559e-16,
3.92294,
2.402107957123559e-16
],
[
0,
0,
7.677913
]
] | [
94,
94,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.751628 | 0 | 0 | 129 | 129 | [
"Pu",
"S"
] |
mp-1018115 | mp-1018115 | PbS | # generated using pymatgen
data_PbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48000472
_cell_length_b 6.48000472
_cell_length_c 4.30322700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 142.20264296
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pb... | # generated using pymatgen
data_PbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19769000
_cell_length_b 12.26137200
_cell_length_c 4.30322700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pb... | [
[
3.4435650495116903,
3.2274202499999998,
3.5785827599473987
],
[
0.5278393600786524,
1.07580675,
1.5418086495747954
],
[
2.564649568220842,
3.2274202499999998,
1.011287492126713
],
[
1.4067548413695008,
1.07580675,
4.1091039173954815
]
] | [
[
3.9714044095903427,
0,
-1.3596133104778065
],
[
6.920116805400043e-16,
4.303227,
2.6349665857772333e-16
],
[
0,
0,
6.48000472
]
] | [
82,
82,
16,
16
] | [
1,
1,
1
] | -0.746019 | 1.272 | 0.038505 | 63 | 63 | [
"Pb",
"S"
] |
mp-832 | mp-832 | HoPd | # generated using pymatgen
data_HoPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49693800
_cell_length_b 3.49693800
_cell_length_c 3.49693800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho... | # generated using pymatgen
data_HoPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49693800
_cell_length_b 3.49693800
_cell_length_c 3.49693800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho... | [
[
0,
0,
0
],
[
1.748469,
1.748469,
1.7484690000000003
]
] | [
[
3.496938,
0,
2.1412569642583737e-16
],
[
-2.1412569642583737e-16,
3.496938,
2.1412569642583737e-16
],
[
0,
0,
3.496938
]
] | [
67,
46
] | [
1,
1,
1
] | -0.913375 | 0 | 0.029752 | 221 | 221 | [
"Ho",
"Pd"
] |
mp-1190040 | mp-1190040 | Ce(Ge3Pt)4 | # generated using pymatgen
data_Ce(Ge3Pt)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55437424
_cell_length_b 7.55437424
_cell_length_c 7.55437424
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ce(Ge3Pt)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.72304000
_cell_length_b 8.72304000
_cell_length_c 8.72304000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
-0.18295847310748925,
2.182786902947434,
2.5439934422178534
],
[
3.744124642281575,
3.9853338348901324,
-0.025868696109416223
],
[
-1.2236558685560786,
3.985327666769394,
4.015754258691013
],
[
4.784822037730164,
2.18279307106817... | [
[
7.1223323383481745,
0,
-2.518124747783125
],
[
-3.5611661691740877,
6.168120737837566,
-2.5181247461084375
],
[
0,
0,
7.55437424
]
] | [
58,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.390845 | 0 | 0 | 204 | 204 | [
"Ce",
"Ge",
"Pt"
] |
mp-1228845 | mp-1228845 | AlNi4As3 | # generated using pymatgen
data_AlNi4As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63910939
_cell_length_b 3.63910939
_cell_length_c 9.94628300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998887
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_AlNi4As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63910939
_cell_length_b 3.63910939
_cell_length_c 9.94628300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
9.955823200840321e-16,
2.1010406681076983,
4.921794433790754e-16
],
[
0,
0,
8.684855604807998
],
[
0,
0,
3.720894524016998
],
[
0,
0,
6.225388475983
],
[
0,
0,
1.2614273951920003
],
[
9.955823200840321e-16,
2.1010406681076983,... | [
[
3.6391100022069596,
0,
1.0308759635161677e-15
],
[
-1.8195550011034791,
3.1515610021615466,
2.2283118331052884e-16
],
[
0,
0,
9.946283
]
] | [
13,
28,
28,
28,
28,
33,
33,
33
] | [
1,
1,
1
] | -0.32611 | 0 | 0.057375 | 187 | 187 | [
"Al",
"As",
"Ni"
] |
mp-23300 | mp-23300 | NdBi | # generated using pymatgen
data_NdBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60979316
_cell_length_b 4.60979316
_cell_length_c 4.60979316
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd... | # generated using pymatgen
data_NdBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51923201
_cell_length_b 6.51923201
_cell_length_c 6.51923201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd... | [
[
2.6614653218344952,
1.8819401769620088,
4.609793159999998
],
[
0,
0,
0
]
] | [
[
3.9921979827517435,
0,
2.3048965799999994
],
[
1.3307326609172472,
3.7638803539240184,
2.3048965799999994
],
[
0,
0,
4.60979316
]
] | [
60,
83
] | [
1,
1,
1
] | -0.942023 | 0 | 0 | 225 | 225 | [
"Nd",
"Bi"
] |
mp-1221 | mp-1221 | V3Ge | # generated using pymatgen
data_V3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76607500
_cell_length_b 4.76607500
_cell_length_c 4.76607500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3... | # generated using pymatgen
data_V3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76607500
_cell_length_b 4.76607500
_cell_length_c 4.76607500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3... | [
[
-1.4591896233115554e-16,
2.3830375,
3.57455625
],
[
2.3830375,
1.19151875,
2.188784434967333e-16
],
[
3.5745562499999997,
0,
2.3830375
],
[
-1.4591896233115554e-16,
2.3830375,
1.1915187500000002
],
[
2.3830375,
3.5745562499999997,
3.64797... | [
[
4.766075,
0,
2.918379246623111e-16
],
[
-2.918379246623111e-16,
4.766075,
2.918379246623111e-16
],
[
0,
0,
4.766075
]
] | [
23,
23,
23,
23,
23,
23,
32,
32
] | [
1,
1,
1
] | -0.335025 | 0 | 0 | 223 | 223 | [
"V",
"Ge"
] |
mp-1103698 | mp-1103698 | KCu2(SO5)2 | # generated using pymatgen
data_KCu2(SO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56633835
_cell_length_b 5.56633835
_cell_length_c 8.65741721
_cell_angle_alpha 65.03771049
_cell_angle_beta 65.03771049
_cell_angle_gamma 66.99330958
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_KCu2(SO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.28373999
_cell_length_b 6.14399400
_cell_length_c 8.65741721
_cell_angle_alpha 90.00000000
_cell_angle_beta 120.40246755
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-1.243703504223143,
2.437195035109928,
3.5299695992432523
],
[
2.7040318442182403,
1.6458681292414407e-17,
7.41942338393128
],
[
-1.243703504223143,
2.437195035109928,
-0.5092274649788355
],
[
1.9630323211438518,
4.55654571691103,
3.8817871283638357
],... | [
[
5.4080636884364806,
0,
-1.3179414890257917
],
[
-2.487407008446286,
4.874390070219856,
-1.018454929957671
],
[
0,
0,
8.078394128444176
]
] | [
19,
29,
29,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.566184 | 0.1258 | 0.027372 | 12 | 12 | [
"Cu",
"K",
"O",
"S"
] |
mp-1227495 | mp-1227495 | BaSrPdF6 | # generated using pymatgen
data_BaSrPdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.10617842
_cell_length_b 9.10617842
_cell_length_c 6.06589000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 140.90602905
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_BaSrPdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09348600
_cell_length_b 17.16273201
_cell_length_c 6.06589000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.0329450000000002,
3.812119575686406,
1.630924550350132
],
[
6.06589,
0.9409681869374675,
2.650303096316719
],
[
3.0329450000000002,
1.9506659958188066,
5.4941880080180505
],
[
6.0658900000000004,
4.821817384567745,
4.474809462051464
],
[
3.0329... | [
[
6.06589,
0,
3.714286386239969e-16
],
[
9.234327157795395e-16,
5.742302777497877,
-2.0387570919331734
],
[
0,
0,
9.10617842
]
] | [
56,
56,
38,
38,
46,
46,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.297828 | 1.4813 | 0.015277 | 41 | 41 | [
"Ba",
"F",
"Pd",
"Sr"
] |
mp-571485 | mp-571485 | Tm(SiPd)2 | # generated using pymatgen
data_Tm(SiPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78035306
_cell_length_b 5.78035306
_cell_length_c 5.78035306
_cell_angle_alpha 138.11940600
_cell_angle_beta 138.11940600
_cell_angle_gamma 60.72017193
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Tm(SiPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13173800
_cell_length_b 4.13173800
_cell_length_c 9.97534000
_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
],
[
1.2668955984737338,
1.468241452910541,
3.310682974591072
],
[
2.0268821025392674,
2.349011494471875,
-0.48365451872771176
],
[
0.5409080142888651,
2.8629397105368115,
1.4135142279295043
],
[
2.7528696867241362,
0.954313236845604,... | [
[
3.8588505229417716,
0,
-1.476662302063968
],
[
-0.5650728219287703,
3.817252947382415,
-1.4766623020726717
],
[
0,
0,
5.78035306
]
] | [
69,
14,
14,
46,
46
] | [
1,
1,
1
] | -0.89288 | 0 | 0 | 139 | 139 | [
"Tm",
"Si",
"Pd"
] |
mp-12565 | mp-12565 | MnAu4 | # generated using pymatgen
data_MnAu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05607371
_cell_length_b 5.05607371
_cell_length_c 5.05607371
_cell_angle_alpha 99.28910451
_cell_angle_beta 99.28910451
_cell_angle_gamma 132.62271077
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnAu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54789400
_cell_length_b 6.54789400
_cell_length_c 4.06272000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
0,
0,
0
],
[
2.2195225178650126,
1.843893713808269,
5.053210065749304
],
[
3.361083932554829,
2.7861665352055747,
2.4512595847527594
],
[
4.46121864535644,
3.7357085511938326,
4.999806316077575
],
[
1.1193878050634012,
0.894351697820012,
... | [
[
3.7204043006200083,
0,
1.632263960483928
],
[
1.8602021497998333,
4.6300602490138445,
0.8161319800181357
],
[
0,
0,
5.05607371
]
] | [
25,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.07755 | 0 | 0 | 87 | 87 | [
"Mn",
"Au"
] |
mp-1225034 | mp-1225034 | Fe6BP | # generated using pymatgen
data_Fe6BP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31792500
_cell_length_b 6.63726832
_cell_length_c 6.51158152
_cell_angle_alpha 94.13911282
_cell_angle_beta 109.36332093
_cell_angle_gamma 71.01753932
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Fe6BP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.28650918
_cell_length_b 4.31792500
_cell_length_c 8.60514519
_cell_angle_alpha 90.00000000
_cell_angle_beta 133.21534679
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.835334416315695,
5.9246112179006305,
6.2511769501957275
],
[
2.2415333360276177,
0.2137309354370655,
3.424167374359627
],
[
2.90191288363549,
3.778131180352892,
1.5279805482145234
],
[
1.106365962614999,
2.360210972984804,
6.747829258975742
],
[
... | [
[
4.083108439704412,
0,
1.4045290225693459
],
[
1.9616574888246106,
6.138342153337696,
0.9345339553885833
],
[
0,
0,
6.63726832
]
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
5,
5,
15,
15
] | [
1,
1,
1
] | -0.265568 | 0 | 0.027097 | 5 | 5 | [
"B",
"Fe",
"P"
] |
mp-569881 | mp-569881 | Sr(NiSb)2 | # generated using pymatgen
data_Sr(NiSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29929088
_cell_length_b 6.29929088
_cell_length_c 6.29929088
_cell_angle_alpha 138.46782894
_cell_angle_beta 138.46782894
_cell_angle_gamma 60.18724715
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr(NiSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46687200
_cell_length_b 4.46687200
_cell_length_c 10.90038400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
0.5937692430655837,
3.0999644554011905,
1.5659000744482818
],
[
2.9823796283781596,
1.03332148513373,
1.5659000746511407
],
[
1.2858150551742122,
1.4861353597771525,
3.3909770727857853
],
[
2.290333816269531,
2.6471505807577684,
... | [
[
4.176684821034447,
0,
-1.5837453652474298
],
[
-0.6005359495907043,
4.133285940534921,
-1.5837453656531468
],
[
0,
0,
6.29929088
]
] | [
38,
28,
28,
51,
51
] | [
1,
1,
1
] | -0.595231 | 0 | 0 | 139 | 139 | [
"Ni",
"Sb",
"Sr"
] |
mp-1215477 | mp-1215477 | Zr2Al3Ni | # generated using pymatgen
data_Zr2Al3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14112906
_cell_length_b 5.14112906
_cell_length_c 5.14112979
_cell_angle_alpha 61.83759212
_cell_angle_beta 61.83759212
_cell_angle_gamma 61.83759490
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zr2Al3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28325808
_cell_length_b 5.28325808
_cell_length_c 12.41541163
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.2390655342120107,
1.6059235231252371,
3.738422618508623
],
[
3.7467164020663026,
2.687254978749408,
6.255649568359462
],
[
3.7195380430296994,
4.293178501874645,
8.780836587651063
],
[
0.7266470748905425,
2.1465892509373226,
6.354365389217021
],
[
... | [
[
4.532487786497229,
0,
2.4264711984340424
],
[
1.453294149781085,
4.293178501874645,
2.4264711984340424
],
[
0,
0,
5.14112979
]
] | [
40,
40,
13,
13,
13,
28
] | [
1,
1,
1
] | -0.581108 | 0 | 0.010162 | 166 | 166 | [
"Al",
"Ni",
"Zr"
] |
mp-698702 | mp-698702 | CaSmMnSnO6 | # generated using pymatgen
data_CaSmMnSnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85179700
_cell_length_b 5.51119800
_cell_length_c 9.50195179
_cell_angle_alpha 54.90593411
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CaSmMnSnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51119800
_cell_length_b 5.85179700
_cell_length_c 9.50195179
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.09406589
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.6808704660283107,
4.734197401752,
5.832867406640539
],
[
5.436416222044667,
1.117599598248,
1.9626297470941252
],
[
0.10162452748188311,
1.8809899240860002,
5.84402945153963
],
[
2.8571702834982373,
3.970807075914,
1.973791791993215
],
[
0.0136... | [
[
5.511091512032709,
0,
0.03425990667000233
],
[
-3.5831922326550423e-16,
5.851797,
3.5831922326550423e-16
],
[
0,
0,
7.774735225762832
]
] | [
20,
20,
62,
62,
25,
25,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.794839 | 1.2937 | 0.047965 | 7 | 7 | [
"Ca",
"Mn",
"O",
"Sm",
"Sn"
] |
mp-17926 | mp-17926 | Zr3Ni3Sb4 | # generated using pymatgen
data_Zr3Ni3Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91369511
_cell_length_b 7.91369511
_cell_length_c 7.91369511
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Zr3Ni3Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.13794800
_cell_length_b 9.13794800
_cell_length_c 9.13794800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.129508521141826,
0.8076881249550515,
0.6594745916959257
],
[
0.4663189564674372,
4.038440624775258,
3.2973729624269033
],
[
-2.3315947823371954,
5.653816874685361,
-0.6594745921345124
],
[
3.730551651739509,
4.84612874973031,
0.6594745919152187
],
... | [
[
7.46110330347902,
0,
-2.6378983711695625
],
[
-3.730551651739511,
6.461504999640413,
-2.637898369415219
],
[
0,
0,
7.913695110000001
]
] | [
40,
40,
40,
40,
40,
40,
28,
28,
28,
28,
28,
28,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.727577 | 0.539 | 0 | 220 | 220 | [
"Ni",
"Sb",
"Zr"
] |
mp-510002 | mp-510002 | K2Sn(HO)6 | # generated using pymatgen
data_K2Sn(HO)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72521208
_cell_length_b 5.72521208
_cell_length_c 5.72521161
_cell_angle_alpha 71.38042968
_cell_angle_beta 71.38042968
_cell_angle_gamma 71.38042691
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_K2Sn(HO)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68020598
_cell_length_b 6.68020598
_cell_length_c 12.69358140
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.779259626807588,
3.7336072064981787,
6.65344049101911
],
[
1.9593430763935866,
1.5306591399622085,
2.727697086626568
],
[
0,
0,
0
],
[
3.7172996026809852,
0.9954148591858478,
5.857193193650992
],
[
4.955015902424663,
3.3658929379315747,
... | [
[
5.425551095580193,
0,
1.8279629838228388
],
[
1.3130516076209813,
5.264266346460387,
1.8279629838228388
],
[
0,
0,
5.72521161
]
] | [
19,
19,
50,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.621171 | 3.6845 | 0 | 148 | 148 | [
"H",
"K",
"O",
"Sn"
] |
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