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-779906 | mp-779906 | Ca3WO6 | # generated using pymatgen
data_Ca3WO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87336100
_cell_length_b 5.60329100
_cell_length_c 9.83542972
_cell_angle_alpha 55.74871251
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca3WO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60329100
_cell_length_b 5.87336100
_cell_length_c 9.83542972
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.25128749
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.7981981872217245e-16,
2.9366805,
4.065011354620486
],
[
5.51438300853849,
5.548041407571,
6.075107628247079
],
[
2.89026225269028,
2.611360907571,
6.189895013826361
],
[
2.8015484204095897,
5.873361,
0.02332285940399482
],
[
2.7128345881289015... | [
[
5.60309684081918,
0,
0.046645718807988484
],
[
-3.596396374443449e-16,
5.873361,
3.596396374443449e-16
],
[
0,
0,
8.130022709240972
]
] | [
20,
20,
20,
20,
20,
20,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.056419 | 3.5716 | 0.024652 | 14 | 14 | [
"Ca",
"O",
"W"
] |
mp-2211 | mp-2211 | V3Pt | # generated using pymatgen
data_V3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81513800
_cell_length_b 4.81513800
_cell_length_c 4.81513800
_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_V3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81513800
_cell_length_b 4.81513800
_cell_length_c 4.81513800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3... | [
[
2.407569,
1.2037845,
2.2113162521822955e-16
],
[
2.407569,
3.6113535,
3.685527086970493e-16
],
[
1.2037845,
0,
2.407569
],
[
3.6113535,
0,
2.407569
],
[
-1.474210834788197e-16,
2.407569,
1.2037845000000003
],
[
-1.474210834788197e... | [
[
4.815138,
0,
2.948421669576394e-16
],
[
-2.948421669576394e-16,
4.815138,
2.948421669576394e-16
],
[
0,
0,
4.815138
]
] | [
23,
23,
23,
23,
23,
23,
78,
78
] | [
1,
1,
1
] | -0.427172 | 0 | 0 | 223 | 223 | [
"V",
"Pt"
] |
mp-862 | mp-862 | CaSi2 | # generated using pymatgen
data_CaSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47189995
_cell_length_b 7.47189995
_cell_length_c 7.47189995
_cell_angle_alpha 147.01054442
_cell_angle_beta 147.01054442
_cell_angle_gamma 47.34816973
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24295000
_cell_length_b 4.24295000
_cell_length_c 13.68619400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9620701887645815,
1.013166381258518,
2.531261421156273
],
[
0,
0,
0
],
[
0.4384035461766021,
2.699772298142998,
1.4805258273763273
],
[
1.5446684194866709,
1.6866059168844802,
5.2164758023468405
],
[
2.166942211422355,
2.366059608149592,
... | [
[
4.068335062074651,
0,
-1.204688553873214
],
[
-0.3567244311656249,
4.052665525034072,
-1.204688553755266
],
[
0,
0,
7.47189995
]
] | [
20,
20,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.321356 | 0 | 0.013956 | 141 | 141 | [
"Ca",
"Si"
] |
mp-754702 | mp-754702 | V3(O2F)2 | # generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.41153077
_cell_length_b 10.41153077
_cell_length_c 3.08018300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 143.24012703
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56586000
_cell_length_b 19.76080399
_cell_length_c 3.08018300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.080183,
1.0000302862011126,
3.009720353790048
],
[
1.5400915,
0,
9.43034062934523e-17
],
[
1.5400915000000006,
4.1108444582148005,
1.9605867627143188
],
[
3.0801830000000003,
3.115456201754301,
9.376367967195392
],
[
3.080183000000001,
5.23... | [
[
3.080183,
0,
1.886068125869046e-16
],
[
1.0020071364233271e-15,
6.230912403508602,
-2.070325605609216
],
[
0,
0,
10.41153077
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.676465 | 0.4907 | 0.052316 | 65 | 65 | [
"F",
"O",
"V"
] |
mp-16684 | mp-16684 | PrCuS2 | # generated using pymatgen
data_PrCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25073700
_cell_length_b 6.54688700
_cell_length_c 6.92018913
_cell_angle_alpha 82.40319275
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54688700
_cell_length_b 7.25073700
_cell_length_c 6.92018913
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.59680725
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.515448011785786,
5.486030340472045,
0.36748185263400046
],
[
4.659153488722079,
4.803144655443151,
3.992850352634
],
[
5.116581988552791,
1.373419656804752,
6.883255147366
],
[
0.9728765116164975,
2.056305341833646,
3.257886647366
],
[
3.708145... | [
[
6.546887,
0,
4.0088121044647086e-16
],
[
-0.9148569996614229,
6.859449997276797,
4.2373937337744034e-16
],
[
0,
0,
7.250737
]
] | [
59,
59,
59,
59,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.624344 | 1.3786 | 0 | 14 | 14 | [
"Cu",
"Pr",
"S"
] |
mp-1067482 | mp-1067482 | NiHO2 | # generated using pymatgen
data_NiHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03225298
_cell_length_b 3.03225298
_cell_length_c 4.54881695
_cell_angle_alpha 77.27441990
_cell_angle_beta 77.27441990
_cell_angle_gamma 56.11544140
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NiHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35176999
_cell_length_b 2.85250600
_cell_length_c 4.54881695
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.45492691
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-3.132873538764468e-16,
0.011598112756633874,
4.534650763038741
],
[
6.611693762277701e-16,
2.548646410600241,
1.4725788835311484
],
[
5.608957782884807e-16,
2.0796587385103784,
0.48994900942165204
],
[
1.4262529986302273,
0.5424527509272378,
3.387715772... | [
[
2.852505997260454,
0,
1.7466561695468219e-16
],
[
-1.4262529986302264,
2.591178006397245,
-0.6679498916688036
],
[
0,
0,
4.54881695
]
] | [
28,
1,
8,
8
] | [
1,
1,
1
] | -1.061339 | 0.083 | 0.029876 | 8 | 8 | [
"H",
"Ni",
"O"
] |
mp-1222321 | mp-1222321 | LuGaAg | # generated using pymatgen
data_LuGaAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68743943
_cell_length_b 5.68743943
_cell_length_c 7.00909910
_cell_angle_alpha 52.26088335
_cell_angle_beta 52.26088335
_cell_angle_gamma 46.93455438
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LuGaAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.43403600
_cell_length_b 4.52976400
_cell_length_c 7.00909910
_cell_angle_alpha 90.00000000
_cell_angle_beta 131.85574920
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6378430536850797,
1.1213126571183132,
5.319841848578223
],
[
3.387976212731584,
4.068003650739908,
3.5815501794291262
],
[
3.8723442497621363,
1.0506030331074352,
2.4591188971717943
],
[
2.1534750166545265,
4.138713274750786,
6.442273130835556
],
[... | [
[
4.159034796539271,
0,
1.794767797535101
],
[
1.866784469877392,
5.1893163078582205,
1.3903522107509465
],
[
0,
0,
5.716272019721303
]
] | [
71,
71,
31,
31,
47,
47
] | [
1,
1,
1
] | -0.454537 | 0 | 0.008804 | 12 | 12 | [
"Ag",
"Ga",
"Lu"
] |
mp-10450 | mp-10450 | PrAlGe | # generated using pymatgen
data_PrAlGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99938840
_cell_length_b 7.99938840
_cell_length_c 7.99938840
_cell_angle_alpha 148.78619909
_cell_angle_beta 148.78619909
_cell_angle_gamma 44.72610546
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrAlGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30424400
_cell_length_b 4.30424400
_cell_length_c 14.79553400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.6372207805776514,
0.6890425883401808,
2.2812076298824104
],
[
3.665514084650692,
1.7222696388319911,
5.122906025604635
],
[
2.227400439889391,
2.4085431786768536,
-0.025444308482844097
],
[
1.1101464787235176,
3.4417702291686645,
3.9742498914559747
]... | [
[
4.145547265238914,
0,
-1.1579958042165928
],
[
-0.3234685794245799,
4.132908201967242,
-1.1579958044613177
],
[
0,
0,
7.999388399999999
]
] | [
59,
59,
13,
13,
32,
32
] | [
1,
1,
1
] | -0.683004 | 0 | 0 | 109 | 109 | [
"Al",
"Ge",
"Pr"
] |
mp-15670 | mp-15670 | Y5S7 | # generated using pymatgen
data_Y5S7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71864463
_cell_length_b 6.71864463
_cell_length_c 11.63742767
_cell_angle_alpha 76.03260626
_cell_angle_beta 76.03260626
_cell_angle_gamma 33.03427649
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_Y5S7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.88279599
_cell_length_b 3.82025000
_cell_length_c 11.63742767
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.58159896
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9101249992153946,
4.83819599766651,
5.477472439671459
],
[
-4.088033415906709e-16,
1.3957250515515225,
4.538278165152945
],
[
1.9101249992153946,
2.4896285815841073,
8.808729962206563
],
[
6.596783212873875e-17,
3.7442924676339264,
1.2070206426178414
... | [
[
3.8202499984307887,
0,
2.339228466260473e-16
],
[
-1.9101249992153944,
6.233921049218034,
-1.6216770651755956
],
[
0,
0,
11.63742767
]
] | [
39,
39,
39,
39,
39,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.364756 | 0 | 0 | 12 | 12 | [
"S",
"Y"
] |
mp-6646 | mp-6646 | HoNi2B2C | # generated using pymatgen
data_HoNi2B2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76032203
_cell_length_b 5.76032203
_cell_length_c 5.76032203
_cell_angle_alpha 144.31581878
_cell_angle_beta 144.31581878
_cell_angle_gamma 51.35529326
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_HoNi2B2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52986400
_cell_length_b 3.52986400
_cell_length_c 10.38293599
_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
],
[
2.433040640422794,
0.8355029532009478,
1.7986294808128955
],
[
0.5789346075385863,
2.5065088596028438,
1.7986294809594188
],
[
1.073711948368521,
1.1913637130401082,
3.3357998295279865
],
[
1.9382632995928593,
2.1506480997636825,... | [
[
3.360093656864898,
0,
-1.0815315342603662
],
[
-0.3481184089035179,
3.3420118128037917,
-1.0815315339673197
],
[
0,
0,
5.76032203
]
] | [
67,
28,
28,
5,
5,
6
] | [
1,
1,
1
] | -0.519233 | 0 | 0 | 139 | 139 | [
"Ho",
"Ni",
"B",
"C"
] |
mp-29133 | mp-29133 | OsCl2O | # generated using pymatgen
data_OsCl2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85014310
_cell_length_b 6.85014310
_cell_length_c 6.85014310
_cell_angle_alpha 149.26473987
_cell_angle_beta 148.46930286
_cell_angle_gamma 44.61044574
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_OsCl2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63073200
_cell_length_b 3.72234400
_cell_length_c 12.67516399
_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
],
[
2.1532923181738024,
0.44640055420560515,
0.9846216283177429
],
[
1.0696650879987282,
3.125118173087235,
3.891981700749711
],
[
-0.13897939184743843,
1.7857593636464197,
6.344465895638696
]
] | [
[
3.5009161898674077,
0,
-0.9621853622099371
],
[
-0.2779587836948769,
3.5715187272928395,
-1.0113544087226085
],
[
0,
0,
6.8501431
]
] | [
76,
17,
17,
8
] | [
1,
1,
1
] | -1.147953 | 0 | 0 | 71 | 71 | [
"Os",
"Cl",
"O"
] |
mp-9164 | mp-9164 | ThSiAu | # generated using pymatgen
data_ThSiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32152128
_cell_length_b 4.32152128
_cell_length_c 4.15757900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998893
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ThSiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32152128
_cell_length_b 4.32152128
_cell_length_c 4.15757900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.0787895000000005,
2.4950317526340684,
-4.820599376032246e-7
],
[
2.0787895,
1.2475158763170346,
2.16076039897003
]
] | [
[
4.157579,
0,
2.545782907276127e-16
],
[
1.4328600706445465e-15,
3.7425476289511033,
-2.160761363089907
],
[
0,
0,
4.32152128
]
] | [
90,
14,
79
] | [
1,
1,
1
] | -0.775858 | 0 | 0 | 187 | 187 | [
"Th",
"Si",
"Au"
] |
mp-1017556 | mp-1017556 | CuNi3N | # generated using pymatgen
data_CuNi3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72988900
_cell_length_b 3.72988900
_cell_length_c 3.72988900
_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_CuNi3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72988900
_cell_length_b 3.72988900
_cell_length_c 3.72988900
_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
],
[
-1.1419491562562304e-16,
1.8649445,
1.8649445000000002
],
[
1.8649444999999998,
1.8649445,
2.283898312512461e-16
],
[
1.8649445,
0,
1.8649445000000002
],
[
1.8649444999999998,
1.8649445,
1.8649445000000002
]
] | [
[
3.729889,
0,
2.283898312512461e-16
],
[
-2.283898312512461e-16,
3.729889,
2.283898312512461e-16
],
[
0,
0,
3.729889
]
] | [
29,
28,
28,
28,
7
] | [
1,
1,
1
] | -0.082179 | 0 | 0 | 221 | 221 | [
"Cu",
"Ni",
"N"
] |
mp-1103066 | mp-1103066 | SmSiPd | # generated using pymatgen
data_SmSiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32602600
_cell_length_b 7.16770400
_cell_length_c 7.67363400
_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_SmSiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32602600
_cell_length_b 7.16770400
_cell_length_c 7.67363400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0815065,
0.020951198791999998,
2.356220014236
],
[
1.0815064999999997,
3.6048031987919997,
1.4805969857640002
],
[
3.2445194999999996,
7.146752801208,
5.317413985764
],
[
3.2445195,
3.562900801208,
6.193037014236
],
[
1.0815064999999997,
2.... | [
[
4.326026,
0,
2.648926946964114e-16
],
[
-4.38895288041784e-16,
7.167704,
4.38895288041784e-16
],
[
0,
0,
7.673634
]
] | [
62,
62,
62,
62,
14,
14,
14,
14,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.895096 | 0 | 0.04075 | 62 | 62 | [
"Pd",
"Si",
"Sm"
] |
mp-504781 | mp-504781 | NpI3 | # generated using pymatgen
data_NpI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.93808265
_cell_length_b 7.93808265
_cell_length_c 9.94951000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 148.85044222
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NpI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26268400
_cell_length_b 15.29320600
_cell_length_c 9.94951000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
3.929775317747343e-17,
3.9902268434232955,
2.4873775000000005
],
[
2.1313419999091936,
3.6563761564488755,
7.462132500000001
],
[
2.1313419999091923,
6.256114123963416,
2.4873775000000014
],
[
5.665047662313333e-17,
1.3904888759087553,
7.4621325
],
[... | [
[
4.262683999818387,
0,
1.2075201004676373e-15
],
[
-2.1313419999091945,
7.646602999872171,
4.86067375434482e-16
],
[
0,
0,
9.94951
]
] | [
93,
93,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.21307 | 0 | 0 | 63 | 63 | [
"I",
"Np"
] |
mp-861938 | mp-861938 | KLaSiS4 | # generated using pymatgen
data_KLaSiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73294300
_cell_length_b 6.64313500
_cell_length_c 8.79158613
_cell_angle_alpha 72.68683793
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KLaSiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64313500
_cell_length_b 6.73294300
_cell_length_c 8.79158613
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.31316207
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4496317736801771,
6.566336325464999,
3.363110357167792
],
[
4.892519127703539,
3.1998648254649993,
3.4515173584231698
],
[
4.647052519216385,
3.3064877108129993,
-0.9854173052833333
],
[
1.6950983821673324,
6.6729592108130005,
7.800045020874295
],
... | [
[
6.342150901383717,
0,
-1.9769584144090393
],
[
-4.122738546895789e-16,
6.732943,
4.122738546895789e-16
],
[
0,
0,
8.79158613
]
] | [
19,
19,
57,
57,
14,
14,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.767142 | 2.8686 | 0 | 4 | 4 | [
"K",
"La",
"S",
"Si"
] |
mp-11106 | mp-11106 | PaAs2 | # generated using pymatgen
data_PaAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01845000
_cell_length_b 4.01845000
_cell_length_c 8.17204200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_PaAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01845000
_cell_length_b 4.01845000
_cell_length_c 8.17204200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
-1.2302954825084203e-16,
2.009225,
2.293843157148
],
[
2.009225,
0,
5.878198842852
],
[
-1.2302954825084203e-16,
2.009225,
5.238842792898
],
[
2.009225,
0,
2.933199207102
],
[
2.009225,
2.009225,
2.4605909650168406e-16
],
[
0,
... | [
[
4.01845,
0,
2.4605909650168406e-16
],
[
-2.4605909650168406e-16,
4.01845,
2.4605909650168406e-16
],
[
0,
0,
8.172042
]
] | [
91,
91,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.922056 | 0 | 0 | 129 | 129 | [
"As",
"Pa"
] |
mp-7157 | mp-7157 | Tb(AlGe)2 | # generated using pymatgen
data_Tb(AlGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28965457
_cell_length_b 4.28965457
_cell_length_c 6.63536100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000885
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Tb(AlGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28965457
_cell_length_b 4.28965457
_cell_length_c 6.63536100
_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
],
[
-4.70887587828127e-16,
2.4766333311511812,
4.288274565636001
],
[
2.1448269980913732,
1.2383166655755906,
2.347086434364001
],
[
-4.70887587828127e-16,
2.4766333311511812,
1.7168200344180007
],
[
2.1448269980913732,
1.23831666557... | [
[
4.289653996182747,
0,
1.2151600786412226e-15
],
[
-2.1448269980913732,
3.7149499967267707,
2.6266558692991576e-16
],
[
0,
0,
6.635361
]
] | [
65,
13,
13,
32,
32
] | [
1,
1,
1
] | -0.420589 | 0 | 0 | 164 | 164 | [
"Al",
"Ge",
"Tb"
] |
mp-865363 | mp-865363 | Tm2MgRu | # generated using pymatgen
data_Tm2MgRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95812386
_cell_length_b 4.95812386
_cell_length_c 4.95812386
_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_Tm2MgRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01184601
_cell_length_b 7.01184601
_cell_length_c 7.01184601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.293861217869758,
3.0362183846296333,
7.437185789999999
],
[
1.4312870726232523,
1.0120727948765438,
2.47906193
],
[
2.862574145246506,
2.0241455897530884,
4.958123859999999
],
[
0,
0,
0
]
] | [
[
4.293861217869758,
0,
2.47906193
],
[
1.431287072623252,
4.048291179506179,
2.47906193
],
[
0,
0,
4.958123859999999
]
] | [
69,
69,
12,
44
] | [
1,
1,
1
] | -0.241882 | 0 | 0.067551 | 225 | 225 | [
"Mg",
"Ru",
"Tm"
] |
mp-761501 | mp-761501 | Mn2CoO6 | # generated using pymatgen
data_Mn2CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52351572
_cell_length_b 6.52351572
_cell_length_c 5.85914708
_cell_angle_alpha 76.10699985
_cell_angle_beta 76.10699985
_cell_angle_gamma 25.66692292
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn2CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.72111400
_cell_length_b 2.89798000
_cell_length_c 5.85914708
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.25637301
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.8893185657971607,
0.9649484379948768,
3.903796043494591
],
[
1.6157797548358162,
4.713757559950541,
0.5691897026431171
],
[
-0.1602447805865774,
2.8393529989727093,
-0.7034182850819085
],
[
2.267757104875842,
2.2318563887245038,
3.4311411983401694
],... | [
[
2.825587881806132,
0,
-0.6436934036984727
],
[
-0.3204895611731548,
5.678705997945419,
-1.406836570163817
],
[
0,
0,
6.52351572
]
] | [
25,
25,
27,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.542698 | 1.4682 | 0.021454 | 12 | 12 | [
"Co",
"Mn",
"O"
] |
mp-567337 | mp-567337 | Li | # generated using pymatgen
data_Li
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94171369
_cell_length_b 5.94171369
_cell_length_c 5.94171369
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_Li
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86090000
_cell_length_b 6.86090000
_cell_length_c 6.86090000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li
_... | [
[
4.201426042882911,
2.425694456301014,
-2.899900900772613
],
[
1.367026394424898,
2.483629742695308,
0.966633633157052
],
[
0.0668979064054767,
5.350024533803888e-16,
-0.023651981639146467
],
[
2.7675017420525356,
0.05793528639429362,
1.9569192479375213
... | [
[
5.601901390510548,
0,
-1.980571230878124
],
[
-2.8009506952552745,
4.851388912602028,
-1.9805712295609383
],
[
0,
0,
5.94171369
]
] | [
3,
3,
3,
3,
3,
3,
3,
3
] | [
1,
1,
1
] | 0.010352 | 0 | 0.010352 | 220 | 220 | [
"Li"
] |
mp-1220908 | mp-1220908 | NaSO3F | # generated using pymatgen
data_NaSO3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56825450
_cell_length_b 5.56825450
_cell_length_c 6.79288400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000598
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaSO3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56825450
_cell_length_b 5.56825450
_cell_length_c 6.79288400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
3.396442
],
[
0,
0,
0
],
[
2.784126998349226,
1.6074166656758833,
4.823769578964001
],
[
1.030333965682612e-16,
3.214833331351767,
1.9691144210359999
],
[
2.784126998349226,
3.0282669086334297,
5.132974865760001
],
[
4.01461... | [
[
5.568253996698451,
0,
1.577357980513945e-15
],
[
-2.784126998349226,
4.822249997027651,
3.409572525131423e-16
],
[
0,
0,
6.792884
]
] | [
11,
11,
16,
16,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.274986 | 5.0777 | 0 | 164 | 164 | [
"F",
"Na",
"O",
"S"
] |
mp-1223449 | mp-1223449 | LaGa2Ni3 | # generated using pymatgen
data_LaGa2Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.94218939
_cell_length_b 8.94218939
_cell_length_c 4.15408400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999548
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LaGa2Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.94218939
_cell_length_b 8.94218939
_cell_length_c 4.15408400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.077042000000001,
2.581387843303771,
4.471094491357203
],
[
2.077042000000002,
5.1627756866075405,
-4.072855944529883e-7
],
[
0,
0,
0
],
[
4.154084000000002,
3.949887375940674,
-2.2804687475028578
],
[
4.154084000000002,
3.794276153970636,
... | [
[
4.154084,
0,
2.543642836994617e-16
],
[
2.9649062089990075e-15,
7.74416352991131,
-4.471095305928391
],
[
0,
0,
8.94218939
]
] | [
57,
57,
57,
31,
31,
31,
31,
31,
31,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.51127 | 0 | 0 | 189 | 189 | [
"Ga",
"La",
"Ni"
] |
mp-5837 | mp-5837 | LaGaO3 | # generated using pymatgen
data_LaGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55920300
_cell_length_b 5.58868800
_cell_length_c 7.87857500
_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_LaGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55920300
_cell_length_b 5.58868800
_cell_length_c 7.87857500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.73674004487,
2.607312967392,
5.90893125
],
[
5.51634154487,
0.18703103260800003,
1.9696437500000004
],
[
0.042861455129999664,
5.401656967392,
5.90893125
],
[
2.8224629551300002,
2.981375032608,
1.9696437500000004
],
[
-1.711042217658306e-16,
... | [
[
5.559203,
0,
3.4040300798801817e-16
],
[
-3.422084435316612e-16,
5.588688,
3.422084435316612e-16
],
[
0,
0,
7.878575
]
] | [
57,
57,
57,
57,
31,
31,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.09793 | 3.3808 | 0.032549 | 62 | 62 | [
"Ga",
"La",
"O"
] |
mp-998929 | mp-998929 | K2O | # generated using pymatgen
data_K2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08899856
_cell_length_b 7.08899856
_cell_length_c 4.36407900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000521
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2... | # generated using pymatgen
data_K2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08899856
_cell_length_b 7.08899856
_cell_length_c 4.36407900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2... | [
[
4.017414020556002,
4.502828620106925,
2.076279475191667
],
[
1.8639025049790006,
2.0034038564557766,
1.6563269732204329
],
[
1.8639025049790012,
3.703129587106501,
4.451334946024749
],
[
4.017414020556002,
5.685948529869275,
-1.3932039144633597
],
[
... | [
[
4.364079,
0,
2.672227689288091e-16
],
[
2.3504550025392088e-15,
6.139252518044097,
-3.544498721747597
],
[
0,
0,
7.08899856
]
] | [
19,
19,
19,
19,
19,
19,
8,
8,
8
] | [
1,
1,
1
] | -1.188464 | 1.8534 | 0.059393 | 143 | 143 | [
"K",
"O"
] |
mp-753357 | mp-753357 | SrBi5O9 | # generated using pymatgen
data_SrBi5O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06570100
_cell_length_b 6.89485153
_cell_length_c 9.99715605
_cell_angle_alpha 98.18353285
_cell_angle_beta 101.61318572
_cell_angle_gamma 90.08466167
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrBi5O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06570100
_cell_length_b 6.89485153
_cell_length_c 9.99715605
_cell_angle_alpha 98.18353285
_cell_angle_beta 101.61318572
_cell_angle_gamma 90.08466167
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.10860588526926099,
0.004870440976992281,
0.09334538000449229
],
[
0.624286064165089,
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],
[
1.4272442766904336,
0.6943925492085198,
6.427939587987061
],
[
1.971061054694864,
3.4301410742919836,
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... | [
[
3.9824718264518073,
0,
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[
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[
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] | [
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83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.778329 | 0 | 0.069891 | 1 | 1 | [
"Bi",
"O",
"Sr"
] |
mp-758163 | mp-758163 | Li3MnCo3O8 | # generated using pymatgen
data_Li3MnCo3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81209180
_cell_length_b 5.81205132
_cell_length_c 5.91027049
_cell_angle_alpha 119.42899569
_cell_angle_beta 90.68756983
_cell_angle_gamma 59.16539419
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li3MnCo3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.10886698
_cell_length_b 5.73859841
_cell_length_c 5.91228239
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.44414043
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.508481172752283,
0,
1.5621496698223927
],
[
-1.6603629017899328,
2.384735212974611,
2.9202244278748606
],
[
0.0000050169723790365955,
0,
2.955123431811728
],
[
-3.3207158414024542,
4.769456117537943,
-0.06979746010425322
],
[
-1.660374488446570... | [
[
5.016972379449325,
0,
-2.7859468472611875
],
[
-3.3207258035798657,
4.769470425949222,
-0.0698035797674295
],
[
0,
0,
5.910252435517149
]
] | [
3,
3,
3,
25,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.72934 | 0.3297 | 0.065297 | 12 | 12 | [
"Co",
"Li",
"Mn",
"O"
] |
mp-1206391 | mp-1206391 | Er2NiGe6 | # generated using pymatgen
data_Er2NiGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01782300
_cell_length_b 4.04580000
_cell_length_c 10.86038925
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.65973120
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Er2NiGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01782300
_cell_length_b 21.34594400
_cell_length_c 4.04580000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.067208864704622,
2.0229,
5.435108195608932
],
[
0.4498669871129424,
2.0229,
2.3900593498706204
],
[
2.1954341312299333,
0,
0.803553445098049
],
[
1.9685027029438886,
2.0229,
10.458287505403112
],
[
1.5048554940795449,
2.0229,
7.99500554... | [
[
3.9484876078514097,
0,
-0.7432006929308189
],
[
-2.4773380099951807e-16,
4.0458,
2.4773380099951807e-16
],
[
0,
0,
10.86038925
]
] | [
68,
68,
28,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.499351 | 0 | 0.007122 | 38 | 38 | [
"Er",
"Ge",
"Ni"
] |
mp-2894 | mp-2894 | ScSnAu | # generated using pymatgen
data_ScSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61160759
_cell_length_b 4.61160759
_cell_length_c 4.61160759
_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_ScSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52179800
_cell_length_b 6.52179800
_cell_length_c 6.52179800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6625128834834215,
1.8826809149076762,
4.611607589999999
],
[
0,
0,
0
],
[
3.993769325225132,
2.8240213723615137,
6.917411384999999
]
] | [
[
3.9937693252251325,
0,
2.3058037949999997
],
[
1.33125644174171,
3.7653618298153515,
2.3058037949999997
],
[
0,
0,
4.61160759
]
] | [
21,
50,
79
] | [
1,
1,
1
] | -0.760831 | 0.1706 | 0 | 216 | 216 | [
"Sc",
"Sn",
"Au"
] |
mp-1095637 | mp-1095637 | PrP2 | # generated using pymatgen
data_PrP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61634700
_cell_length_b 4.07274300
_cell_length_c 10.24200899
_cell_angle_alpha 74.34321293
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_PrP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07274300
_cell_length_b 6.61634700
_cell_length_c 10.24200899
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.65678707
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.139193472387596,
4.527076642422,
8.140467444233169
],
[
2.916832353464511,
1.2189031424220007,
5.978552866571126
],
[
0.8981570781804745,
2.089270357578,
1.2722127629696942
],
[
1.1205181971035612,
5.397443857578,
3.4341273406317376
],
[
1.2167... | [
[
4.03735055056807,
0,
-0.5357574786008106
],
[
-4.0513440877990964e-16,
6.616347,
4.0513440877990964e-16
],
[
0,
0,
9.948437685803674
]
] | [
59,
59,
59,
59,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -1.019955 | 0 | 0.001371 | 14 | 14 | [
"P",
"Pr"
] |
mp-1210632 | mp-1210632 | Nd12Co6Pb | # generated using pymatgen
data_Nd12Co6Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.71613519
_cell_length_b 8.71613519
_cell_length_c 8.71613519
_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_Nd12Co6Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.06452600
_cell_length_b 10.06452600
_cell_length_c 10.06452600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.3197173718888267,
1.3585342954106283,
0.6835367533497977
],
[
0.7891081612999753,
5.758160285930998,
2.22184164267279
],
[
-2.3578084439650624,
5.758160285930998,
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],
[
6.466633977153864,
1.3585342954106283,
2.908742823836331
],
... | [
[
8.217651066377604,
0,
-2.905378397954821
],
[
-4.108825533188803,
7.116694581341627,
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],
[
0,
0,
8.71613519
]
] | [
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60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
27,
27,
27,
27,
27,
27,
82
] | [
1,
1,
1
] | -0.157552 | 0 | 0 | 204 | 204 | [
"Co",
"Nd",
"Pb"
] |
mp-1114479 | mp-1114479 | Rb2TlIrF6 | # generated using pymatgen
data_Rb2TlIrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60019126
_cell_length_b 6.60019126
_cell_length_c 6.60019126
_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_Rb2TlIrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.33407999
_cell_length_b 9.33407999
_cell_length_c 9.33407999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.905311100332006,
1.347258399314767,
3.3000956299999995
],
[
5.7159333009960225,
4.041775197944294,
9.900286889999999
],
[
3.810622200664014,
2.6945167986295293,
6.600191259999999
],
[
0,
0,
0
],
[
2.7388961385938617,
4.210166330757848,
... | [
[
5.715933300996023,
0,
3.300095629999999
],
[
1.9053111003320073,
5.389033597259059,
3.3000956300000004
],
[
0,
0,
6.600191259999999
]
] | [
37,
37,
81,
77,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.311373 | 2.2788 | 0.045899 | 225 | 225 | [
"F",
"Ir",
"Rb",
"Tl"
] |
mp-1102252 | mp-1102252 | TmCo3 | # generated using pymatgen
data_TmCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91946554
_cell_length_b 4.91946500
_cell_length_c 8.55466986
_cell_angle_alpha 73.28980028
_cell_angle_beta 73.28980283
_cell_angle_gamma 59.99999692
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TmCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91946529
_cell_length_b 4.91946529
_cell_length_c 24.20822099
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9576801102444641,
0.5861671602632654,
5.364618683509246
],
[
5.897581953065941,
3.6097323405475037,
6.0190487558411085
],
[
0,
0,
0
],
[
3.995102769993973,
2.4452821151829984,
8.10678886034714
],
[
2.9163471964390197,
0.3336579283044724,
... | [
[
4.711722507028343,
0,
1.4144988168915285
],
[
2.1435395562820605,
4.195899500810768,
1.4144987624588248
],
[
0,
0,
8.55466986
]
] | [
69,
69,
69,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.160618 | 0 | 0.047106 | 166 | 166 | [
"Co",
"Tm"
] |
mp-1103379 | mp-1103379 | Cs2SnSe3 | # generated using pymatgen
data_Cs2SnSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.52599073
_cell_length_b 8.52599073
_cell_length_c 10.92232103
_cell_angle_alpha 58.65965691
_cell_angle_beta 58.65965691
_cell_angle_gamma 53.50648508
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cs2SnSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.22662601
_cell_length_b 7.67593200
_cell_length_c 10.92232103
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.62461668
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.381767849973623,
0.4525615488237311,
4.188768020704466
],
[
7.784989801053843,
7.0862358862303365,
11.071916782464926
],
[
2.776729895262262,
5.25678837386833,
3.2660871668047413
],
[
7.390027755765203,
2.282009061185733,
11.994597636364652
],
[
... | [
[
7.056602776615093,
0,
3.0206438701547818
],
[
3.1101548744123737,
7.538797435054067,
2.487164614262014
],
[
0,
0,
9.752876318752596
]
] | [
55,
55,
55,
55,
50,
50,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.166374 | 1.7236 | 0 | 12 | 12 | [
"Cs",
"Se",
"Sn"
] |
mp-1206763 | mp-1206763 | Ba2ScUO6 | # generated using pymatgen
data_Ba2ScUO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06102941
_cell_length_b 6.06102941
_cell_length_c 6.06102941
_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_Ba2ScUO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.57158999
_cell_length_b 8.57158999
_cell_length_c 8.57158999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.2490054421446075,
3.711607342625544,
9.091544115
],
[
1.7496684807148712,
1.237202447541848,
3.0305147050000016
],
[
3.4993369614297394,
2.474404895083696,
6.06102941
],
[
0,
0,
0
],
[
2.6298497079493677,
3.704045561266169,
4.5550333104... | [
[
5.249005442144608,
0,
3.030514704999999
],
[
1.749668480714868,
4.948809790167392,
3.0305147050000003
],
[
0,
0,
6.061029409999999
]
] | [
56,
56,
21,
92,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.675759 | 0.8497 | 0 | 225 | 225 | [
"Ba",
"O",
"Sc",
"U"
] |
mp-1113480 | mp-1113480 | Cs2AgMoCl6 | # generated using pymatgen
data_Cs2AgMoCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44442302
_cell_length_b 7.44442302
_cell_length_c 7.44442302
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs2AgMoCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.52800400
_cell_length_b 10.52800400
_cell_length_c 10.52800400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.1490198172792234,
1.5195864857024153,
3.722211510000001
],
[
6.447059451837669,
4.558759457107242,
11.16663453
],
[
4.298039634558446,
3.039172971404828,
7.4444230199999994
],
[
0,
0,
0
],
[
3.161663743419001,
4.646251168608044,
5.47616... | [
[
6.447059451837671,
0,
3.7222115099999993
],
[
2.1490198172792216,
6.078345942809656,
3.7222115100000006
],
[
0,
0,
7.444423019999999
]
] | [
55,
55,
47,
42,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.623649 | 0.9802 | 0.043438 | 225 | 225 | [
"Ag",
"Cl",
"Cs",
"Mo"
] |
mp-3402 | mp-3402 | UTeN | # generated using pymatgen
data_UTeN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86414000
_cell_length_b 3.86414000
_cell_length_c 8.33909600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UT... | # generated using pymatgen
data_UTeN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86414000
_cell_length_b 3.86414000
_cell_length_c 8.33909600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UT... | [
[
-1.1830516706143133e-16,
1.93207,
1.161069014272
],
[
1.93207,
0,
7.178026985728
],
[
-1.1830516706143133e-16,
1.93207,
5.468353862904
],
[
1.93207,
0,
2.870742137096
],
[
1.9320699999999997,
1.93207,
2.3661033412286265e-16
],
[
0... | [
[
3.86414,
0,
2.3661033412286265e-16
],
[
-2.3661033412286265e-16,
3.86414,
2.3661033412286265e-16
],
[
0,
0,
8.339096
]
] | [
92,
92,
52,
52,
7,
7
] | [
1,
1,
1
] | -1.477364 | 0 | 0 | 129 | 129 | [
"U",
"Te",
"N"
] |
mp-1219185 | mp-1219185 | Sm2Si3Ge | # generated using pymatgen
data_Sm2Si3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02905600
_cell_length_b 4.07671800
_cell_length_c 8.13919500
_cell_angle_alpha 75.49660203
_cell_angle_beta 75.66982186
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sm2Si3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02905600
_cell_length_b 4.07671800
_cell_length_c 15.23591399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.265285046890901,
2.4749357829134793,
0.5732836211704336
],
[
0.383202643548897,
1.4692985505268912,
5.569658867082093
],
[
1.751183212561524,
0.8381032269081277,
2.7854767970771954
],
[
1.9082841213199133,
3.118000773265796,
3.400445928434851
],
[
... | [
[
3.9036939397851054,
0,
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],
[
-0.26081290407217406,
3.93817741657368,
-1.0209627398600236
],
[
0,
0,
8.139195000237843
]
] | [
62,
62,
14,
14,
14,
32
] | [
1,
1,
1
] | -0.568283 | 0 | 0.011848 | 44 | 44 | [
"Ge",
"Si",
"Sm"
] |
mp-1274783 | mp-1274783 | SrLaCoO4 | # generated using pymatgen
data_SrLaCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45315953
_cell_length_b 6.94756368
_cell_length_c 5.45336037
_cell_angle_alpha 66.90730363
_cell_angle_beta 89.88116033
_cell_angle_gamma 89.94764269
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrLaCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45336037
_cell_length_b 12.78173213
_cell_length_c 5.45315953
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.0060213100099388,
3.2224134805256845,
6.343341888009799
],
[
2.727932167236923,
0.7139916926018358,
5.2766451725421835
],
[
2.7346630166483,
4.299275202830882,
3.821798992870518
],
[
5.4564286783443885,
1.7919469861980089,
2.7530186707300155
],
[
... | [
[
5.453157253185948,
0,
0.004983137094601607
],
[
0.009356490563863215,
5.016382068697378,
2.1389162494175142
],
[
0,
0,
6.94756368
]
] | [
38,
38,
57,
57,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.767866 | 1.3403 | 0 | 41 | 41 | [
"Co",
"La",
"O",
"Sr"
] |
mp-1223814 | mp-1223814 | HoCuSi | # generated using pymatgen
data_HoCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04461446
_cell_length_b 4.04461446
_cell_length_c 3.99212400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000747
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04461446
_cell_length_b 4.04461446
_cell_length_c 3.99212400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.992124000000001,
2.335159071475554,
3.0444893302856025e-7
],
[
1.9960620000000004,
1.1675795357377765,
2.022307382224467
],
[
1.996062,
0,
1.2222354695998322e-16
]
] | [
[
3.992124,
0,
2.4444709391996643e-16
],
[
1.3410475392099935e-15,
3.50273860721333,
-2.022306773326601
],
[
0,
0,
4.04461446
]
] | [
67,
29,
14
] | [
1,
1,
1
] | -0.610017 | 0 | 0.036042 | 187 | 187 | [
"Cu",
"Ho",
"Si"
] |
mp-1272303 | mp-1272303 | BaLa(FeO3)2 | # generated using pymatgen
data_BaLa(FeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59558557
_cell_length_b 5.59558698
_cell_length_c 8.07407700
_cell_angle_alpha 89.99924019
_cell_angle_beta 90.00280800
_cell_angle_gamma 90.00059372
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_BaLa(FeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59558627
_cell_length_b 5.59558627
_cell_length_c 8.07407700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.7982823272851687,
5.595339357214917,
2.018159476642163
],
[
5.595297023137842,
2.7979998181556742,
6.055411015984233
],
[
2.7969877302152124,
0.00048122035841625325,
6.055472190578951
],
[
0.001282392149063302,
2.7968974877997677,
2.0186566792795917
... | [
[
5.595586979507983,
0,
-0.00007420412077939718
],
[
0.00005797988487016405,
5.5955855629796885,
-0.0002742331879909871
],
[
0,
0,
8.074077
]
] | [
56,
56,
57,
57,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.454223 | 0.0173 | 0.047382 | 119 | 119 | [
"Ba",
"Fe",
"La",
"O"
] |
mp-1186298 | mp-1186298 | NdCdHg2 | # generated using pymatgen
data_NdCdHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20994438
_cell_length_b 5.20994438
_cell_length_c 5.20994438
_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_NdCdHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36797400
_cell_length_b 7.36797400
_cell_length_c 7.36797400
_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
],
[
3.007962790255979,
2.1269508865468114,
5.209944379999999
],
[
4.5119441853839675,
3.1904263298202165,
7.814916569999999
],
[
1.5039813951279892,
1.0634754432734053,
2.60497219
]
] | [
[
4.511944185383967,
0,
2.6049721899999994
],
[
1.5039813951279901,
4.253901773093621,
2.6049721899999994
],
[
0,
0,
5.20994438
]
] | [
60,
48,
80,
80
] | [
1,
1,
1
] | -0.413121 | 0 | 0 | 225 | 225 | [
"Cd",
"Hg",
"Nd"
] |
mp-6873 | mp-6873 | CaAlSiO4F | # generated using pymatgen
data_CaAlSiO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39074854
_cell_length_b 5.39074854
_cell_length_c 7.03941995
_cell_angle_alpha 75.09494023
_cell_angle_beta 75.09494023
_cell_angle_gamma 105.48565043
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CaAlSiO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52704999
_cell_length_b 8.58127599
_cell_length_c 7.03941995
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.14290846
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-0.696779481533782,
4.066664135616048,
3.8929666903648363
],
[
4.047643011812776,
0.7999030483224135,
0.3732567153648356
],
[
1.6754317651394974,
2.43328359196923,
-1.3865982721351642
],
[
1.6754317651394974,
2.43328359196923,
2.1331117028648356
],
[... | [
[
5.209368009003002,
0,
-1.3865982721351642
],
[
-1.8585044787240075,
4.86656718393846,
-1.3865982721351642
],
[
0,
0,
7.03941995
]
] | [
20,
20,
13,
13,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -3.546639 | 5.2089 | 0.029381 | 15 | 15 | [
"Al",
"Ca",
"F",
"O",
"Si"
] |
mp-2466 | mp-2466 | ErAu2 | # generated using pymatgen
data_ErAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22875991
_cell_length_b 5.22875991
_cell_length_c 5.22875991
_cell_angle_alpha 138.26338812
_cell_angle_beta 138.26338812
_cell_angle_gamma 60.49984609
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72519000
_cell_length_b 3.72519000
_cell_length_c 9.03358399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | [
[
0,
0,
0
],
[
1.9762350088339113,
2.2877428035836416,
-0.044909494857179336
],
[
0.9987008386945382,
1.1561229542252258,
2.619686289397815
]
] | [
[
3.480823741108021,
0,
-1.326991558109787
],
[
-0.5058878935795712,
3.443865757808868,
-1.3269915573495787
],
[
0,
0,
5.228759910000001
]
] | [
68,
79,
79
] | [
1,
1,
1
] | -0.880268 | 0 | 0 | 139 | 139 | [
"Er",
"Au"
] |
mp-1102381 | mp-1102381 | Dy2Ga8Co | # generated using pymatgen
data_Dy2Ga8Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25464500
_cell_length_b 4.25464500
_cell_length_c 11.07927400
_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_Dy2Ga8Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25464500
_cell_length_b 4.25464500
_cell_length_c 11.07927400
_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,
7.699253405176
],
[
0,
0,
3.3800205948240003
],
[
2.1273225,
0,
9.794887003002
],
[
-1.3026093451895725e-16,
2.1273225,
9.794887003002
],
[
2.1273225,
0,
1.2843869969980002
],
[
-1.3026093451895725e-16,
2.1273225,
1.... | [
[
4.254645,
0,
2.605218690379145e-16
],
[
-2.605218690379145e-16,
4.254645,
2.605218690379145e-16
],
[
0,
0,
11.079274
]
] | [
66,
66,
31,
31,
31,
31,
31,
31,
31,
31,
27
] | [
1,
1,
1
] | -0.488102 | 0 | 0.007453 | 123 | 123 | [
"Co",
"Dy",
"Ga"
] |
mp-1224923 | mp-1224923 | Gd2Fe5Si8 | # generated using pymatgen
data_Gd2Fe5Si8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88100618
_cell_length_b 3.88100618
_cell_length_c 16.52683800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000313
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Gd2Fe5Si8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88100618
_cell_length_b 3.88100618
_cell_length_c 16.52683800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.9405029981949276,
1.1203499990426944,
12.456410015304003
],
[
2.264482676783751e-16,
2.240699998085389,
4.070427984696
],
[
1.9405029981949276,
1.1203499990426944,
6.693501604704002
],
[
2.264482676783751e-16,
2.240699998085389,
9.833336395296001
],
... | [
[
3.881005996389854,
0,
1.0993995217275886e-15
],
[
-1.9405029981949269,
3.361049997128083,
2.3764308979040477e-16
],
[
0,
0,
16.526838
]
] | [
64,
64,
26,
26,
26,
26,
26,
14,
14,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.519429 | 0 | 0.01902 | 164 | 164 | [
"Fe",
"Gd",
"Si"
] |
mp-18805 | mp-18805 | Sr2CoMoO6 | # generated using pymatgen
data_Sr2CoMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56431567
_cell_length_b 5.56431567
_cell_length_c 5.56431567
_cell_angle_alpha 120.04579090
_cell_angle_beta 120.04579090
_cell_angle_gamma 89.92070612
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr2CoMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56046400
_cell_length_b 5.56046400
_cell_length_c 7.87457400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.0022209418750414158,
3.406644602679775,
0.003850336389059763
],
[
3.2118161005715273,
1.1355482008932583,
0.0038503361897202423
],
[
0,
0,
0
],
[
1.6070185212232841,
2.2710964017865165,
2.78600817128939
],
[
0.8107408439571471,
1.1457681347... | [
[
4.81661367991977,
0,
-2.778307498909949
],
[
-1.6025766374732016,
4.542192803573034,
-2.7783074985112703
],
[
0,
0,
5.56431567
]
] | [
38,
38,
27,
42,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.445271 | 0.434 | 0.033134 | 87 | 87 | [
"Co",
"Mo",
"O",
"Sr"
] |
mp-1297057 | mp-1297057 | Li2VCrO4 | # generated using pymatgen
data_Li2VCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06249974
_cell_length_b 7.85186624
_cell_length_c 5.29500241
_cell_angle_alpha 93.99290129
_cell_angle_beta 112.55325782
_cell_angle_gamma 104.99653269
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li2VCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.78011750
_cell_length_b 4.06249974
_cell_length_c 8.20938445
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.88304628
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.022814267322158,
2.969440176561578,
8.53296324305421
],
[
3.170654140346431,
0.5495132653963979,
3.8652333872196425
],
[
2.3801289019958243,
1.2597948010408873,
6.815641585990572
],
[
3.264343847360803,
3.554370285675494,
3.5132197041932036
],
[
... | [
[
3.924267286760787,
0,
1.0507285089685139
],
[
1.72231867695988,
4.801632825043018,
1.419503825415909
],
[
0,
0,
7.851605637171233
]
] | [
3,
3,
3,
3,
23,
23,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.413302 | 1.2088 | 0.037899 | 8 | 8 | [
"Cr",
"Li",
"O",
"V"
] |
mp-1189852 | mp-1189852 | Sc7CoCl12 | # generated using pymatgen
data_Sc7CoCl12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.34573947
_cell_length_b 8.34573947
_cell_length_c 8.34573990
_cell_angle_alpha 107.01832721
_cell_angle_beta 107.01832721
_cell_angle_gamma 107.01833189
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Sc7CoCl12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.41914797
_cell_length_b 13.41914797
_cell_length_c 9.30815400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.7327922933874167,
0.16674044055559797,
2.2786463832018575
],
[
2.1345496933139776,
0.7361106234139775,
-0.8116982679480653
],
[
-0.8385253157568782,
2.247832012950342,
0.03379556925771604
],
[
3.945392966909476,
7.098321672450232,
1.181871802059739
]... | [
[
7.980289437143115,
0,
-2.442610857369202
],
[
-3.3021041768462207,
7.265062113005828,
-2.442610857369202
],
[
0,
0,
8.3457399
]
] | [
21,
21,
21,
21,
21,
21,
21,
27,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.161101 | 0.1916 | 0 | 148 | 148 | [
"Cl",
"Co",
"Sc"
] |
mp-1025459 | mp-1025459 | HfTe3 | # generated using pymatgen
data_HfTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00304800
_cell_length_b 5.81423700
_cell_length_c 10.56512587
_cell_angle_alpha 83.38495105
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HfTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81423700
_cell_length_b 4.00304800
_cell_length_c 10.56512587
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.61504895
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.002286,
1.6355489455495233,
6.781300883401908
],
[
1.0007619999999997,
4.139980019687187,
3.1140361662369447
],
[
3.0022859999999993,
4.3946057651775785,
5.278545745684842
],
[
1.000762,
1.380923200059132,
4.616791303954009
],
[
3.002286,
2... | [
[
4.003048,
0,
2.451159960016607e-16
],
[
-3.5364915303299815e-16,
5.7755289652367106,
-0.669788820361147
],
[
0,
0,
10.56512587
]
] | [
72,
72,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.924517 | 0 | 0.036121 | 11 | 11 | [
"Hf",
"Te"
] |
mp-1062939 | mp-1062939 | CoO2 | # generated using pymatgen
data_CoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90654265
_cell_length_b 5.39606190
_cell_length_c 5.67679638
_cell_angle_alpha 105.23649258
_cell_angle_beta 90.07145295
_cell_angle_gamma 80.74587435
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.83553083
_cell_length_b 2.83553083
_cell_length_c 15.40226102
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3196151779521332,
5.133510870800278,
5.6738011548827565
],
[
4.906191921930978,
0.0003285670382895801,
2.849392881289005
],
[
3.319561495441112,
5.133541673960117,
2.835945018947861
],
[
4.906211260926136,
0.0003850394979966971,
0.01051074460424981
]... | [
[
4.906538834595487,
0,
0.006118894947389089
],
[
0.8659924988822076,
5.133859973278461,
1.4181053540836237
],
[
0,
0,
5.67679638
]
] | [
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.072332 | 1.1238 | 0.008466 | 166 | 166 | [
"Co",
"O"
] |
mp-22091 | mp-22091 | NaZr2CoF11 | # generated using pymatgen
data_NaZr2CoF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75203704
_cell_length_b 5.75203704
_cell_length_c 7.90405849
_cell_angle_alpha 69.19540685
_cell_angle_beta 69.19540685
_cell_angle_gamma 72.68120569
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_NaZr2CoF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.26663001
_cell_length_b 6.81713200
_cell_length_c 7.90405849
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.16394855
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
3.254550916598991,
2.6675899731935346,
8.103432443640719
],
[
3.1779272368352816,
2.6047854373036916,
3.886664960216214
],
[
0,
0,
3.952029245
],
[
4.395619210097113,
1.000480685520542,
4.446619192385722
],
[
2.036858... | [
[
5.376988153989523,
0,
2.0430194569284668
],
[
1.0554899994447489,
5.272375410497226,
2.043019456928467
],
[
0,
0,
7.90405849
]
] | [
11,
40,
40,
27,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.586812 | 3.4909 | 0 | 12 | 12 | [
"Co",
"F",
"Na",
"Zr"
] |
mp-1205696 | mp-1205696 | Cs2NaCrCl6 | # generated using pymatgen
data_Cs2NaCrCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40380681
_cell_length_b 7.40380681
_cell_length_c 7.40380681
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs2NaCrCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.47056400
_cell_length_b 10.47056400
_cell_length_c 10.47056400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
6.411884782172225,
4.5338872096608105,
11.105710215000002
],
[
2.1372949273907427,
1.511295736553606,
3.701903405000003
],
[
4.274589854781484,
3.022591473107208,
7.403806810000002
],
[
0,
0,
0
],
[
3.11090970943461,
4.668283716921049,
5.... | [
[
6.411884782172226,
0,
3.701903405000001
],
[
2.1372949273907405,
6.045182946214413,
3.701903405000002
],
[
0,
0,
7.403806809999999
]
] | [
55,
55,
11,
24,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.01104 | 1.3791 | 0.007283 | 225 | 225 | [
"Cl",
"Cr",
"Cs",
"Na"
] |
mp-754040 | mp-754040 | CeSmO2 | # generated using pymatgen
data_CeSmO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11813209
_cell_length_b 6.11813209
_cell_length_c 6.11813215
_cell_angle_alpha 33.32199511
_cell_angle_beta 33.32199511
_cell_angle_gamma 33.32199264
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeSmO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50824014
_cell_length_b 3.50824014
_cell_length_c 17.31937115
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.4454625853153145,
1.496264388301291,
4.064908237589729
],
[
1.2117511656495914,
0.7414139670471728,
2.0691435075150864
],
[
3.679174004981037,
2.2511148095554097,
6.06067296766437
]
] | [
[
3.3609569106598864,
0,
1.0058421625897278
],
[
1.5299682599707423,
2.9925287766025823,
1.0058421625897278
],
[
0,
0,
6.11813215
]
] | [
58,
62,
8,
8
] | [
1,
1,
1
] | -3.165824 | 0 | 0.060404 | 166 | 166 | [
"Ce",
"Sm",
"O"
] |
mp-1105732 | mp-1105732 | CsFe2F6 | # generated using pymatgen
data_CsFe2F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51675014
_cell_length_b 7.51675014
_cell_length_c 7.51675014
_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_CsFe2F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.63028999
_cell_length_b 10.63028999
_cell_length_c 10.63028999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
6.509696575140236,
4.603050591748505,
11.27512521
],
[
0,
0,
0
],
[
3.254848287570118,
2.3015252958742525,
9.395937675
],
[
3.254848287570118,
2.3015252958742525,
5.637562605
],
[
4.339797716760156,
5.370225690373255,
7.51675014
],
[
... | [
[
6.509696575140236,
0,
3.758375070000001
],
[
2.1698988583800785,
6.137400788998005,
3.7583750700000005
],
[
0,
0,
7.51675014
]
] | [
55,
55,
26,
26,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.729557 | 0 | 0.044706 | 227 | 227 | [
"Cs",
"F",
"Fe"
] |
mp-1188216 | mp-1188216 | Ce2Te3 | # generated using pymatgen
data_Ce2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44915000
_cell_length_b 11.94897200
_cell_length_c 12.32047200
_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_Ce2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44915000
_cell_length_b 11.94897200
_cell_length_c 12.32047200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1122874999999999,
2.232940244556,
5.984225737008
],
[
1.1122874999999999,
3.7415457554439997,
12.144461737008001
],
[
3.3368625,
9.716031755444,
6.3362462629920016
],
[
3.3368625,
8.207426244555998,
0.1760102629920007
],
[
1.1122874999999994,
... | [
[
4.44915,
0,
2.7243186532132235e-16
],
[
-7.316635156450673e-16,
11.948972,
7.316635156450673e-16
],
[
0,
0,
12.320472
]
] | [
58,
58,
58,
58,
58,
58,
58,
58,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.643008 | 0 | 0.023494 | 62 | 62 | [
"Ce",
"Te"
] |
mp-1183071 | mp-1183071 | AcCdAu2 | # generated using pymatgen
data_AcCdAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24292525
_cell_length_b 5.24292525
_cell_length_c 5.24292525
_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_AcCdAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41461600
_cell_length_b 7.41461600
_cell_length_c 7.41461600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0270043044285866,
2.1404152703423223,
5.24292525
],
[
0,
0,
0
],
[
1.513502152214293,
1.0702076351711618,
2.6214626250000004
],
[
4.540506456642879,
3.2106229055134827,
7.864387875
]
] | [
[
4.540506456642879,
0,
2.6214626250000004
],
[
1.5135021522142922,
4.280830540684644,
2.6214626250000004
],
[
0,
0,
5.242925249999999
]
] | [
89,
48,
79,
79
] | [
1,
1,
1
] | -0.624229 | 0 | 0 | 225 | 225 | [
"Ac",
"Au",
"Cd"
] |
mp-23259 | mp-23259 | LiBr | # generated using pymatgen
data_LiBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89858233
_cell_length_b 3.89858233
_cell_length_c 3.89858233
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li... | # generated using pymatgen
data_LiBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51342801
_cell_length_b 5.51342801
_cell_length_c 5.51342801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li... | [
[
0,
0,
0
],
[
2.2508475576834184,
1.5915895714551236,
3.89858233
]
] | [
[
3.3762713365251273,
0,
1.9492911650000004
],
[
1.1254237788417092,
3.183179142910247,
1.9492911650000002
],
[
0,
0,
3.8985823299999995
]
] | [
3,
35
] | [
1,
1,
1
] | -1.810399 | 5.09 | 0.025503 | 225 | 225 | [
"Li",
"Br"
] |
mp-625406 | mp-625406 | La(HO)3 | # generated using pymatgen
data_La(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83223200
_cell_length_b 6.61684400
_cell_length_c 6.66465225
_cell_angle_alpha 60.66742215
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61684400
_cell_length_b 3.83223200
_cell_length_c 6.66465225
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.33257785
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9580579999999992,
4.824840373310189,
-1.5782650090176613
],
[
2.874174,
0.9436638349202012,
5.001469477552673
],
[
0.9580579999999999,
2.1028101445388487,
3.141378674580474
],
[
0.9580579999999999,
2.077203754358514,
0.15603414216639702
],
[
0.... | [
[
3.832232,
0,
2.34656532619503e-16
],
[
-3.5321901072386925e-16,
5.76850420823039,
-3.241447781464987
],
[
0,
0,
6.66465225
]
] | [
57,
57,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.235069 | 3.839 | 0.002398 | 11 | 11 | [
"H",
"La",
"O"
] |
mp-1523192 | mp-1523192 | BaSrGdSbO6 | # generated using pymatgen
data_BaSrGdSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01623881
_cell_length_b 6.01623881
_cell_length_c 6.01623881
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_BaSrGdSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50824652
_cell_length_b 8.50824652
_cell_length_c 8.50824652
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.210215644693859,
3.6841788138072684,
9.024358215
],
[
1.7367385482312843,
1.2280596046024228,
3.008119404999998
],
[
0,
0,
0
],
[
3.473477096462572,
2.4561192092048456,
6.016238809999998
],
[
2.6552319377917444,
3.6132926099432545,
4.59... | [
[
5.210215644693861,
0,
3.008119404999999
],
[
1.7367385482312856,
4.912238418409691,
3.0081194050000004
],
[
0,
0,
6.016238809999999
]
] | [
56,
38,
64,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.026546 | 3.6895 | 0.027995 | 216 | 216 | [
"Ba",
"Gd",
"O",
"Sb",
"Sr"
] |
mp-510273 | mp-510273 | CsSbO2 | # generated using pymatgen
data_CsSbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55079697
_cell_length_b 6.55079697
_cell_length_c 5.67497261
_cell_angle_alpha 70.26985968
_cell_angle_beta 70.26985968
_cell_angle_gamma 101.42831007
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsSbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.29579400
_cell_length_b 10.14059000
_cell_length_c 5.67497261
_cell_angle_alpha 90.00000000
_cell_angle_beta 122.21911281
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.3429143797777724,
2.034840030219553,
3.3043776718551316
],
[
2.1839679533559933,
3.736151382719695,
0.03261676080923936
],
[
3.7867807358421763,
0.45016618516632606,
4.501690160740985
],
[
-1.2598984027084101,
5.3208252277729216,
-1.164695728076613
]... | [
[
5.34181248289954,
0,
-1.9158166722807457
],
[
-2.8149301497657744,
5.770991412939248,
-1.297985865054883
],
[
0,
0,
6.5507969699999995
]
] | [
55,
55,
51,
51,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.85733 | 2.4644 | 0 | 15 | 15 | [
"Cs",
"O",
"Sb"
] |
mp-4897 | mp-4897 | ScSnPd2 | # generated using pymatgen
data_ScSnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66385288
_cell_length_b 4.66385288
_cell_length_c 4.66385288
_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_ScSnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59568400
_cell_length_b 6.59568400
_cell_length_c 6.59568400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.692676715728811,
1.9040099652349647,
4.66385288
],
[
0,
0,
0
],
[
4.039015073593217,
2.856014947852446,
6.9957793200000005
],
[
1.3463383578644055,
0.9520049826174819,
2.33192644
]
] | [
[
4.039015073593217,
0,
2.3319264400000006
],
[
1.3463383578644046,
3.8080199304699276,
2.33192644
],
[
0,
0,
4.663852879999999
]
] | [
21,
50,
46,
46
] | [
1,
1,
1
] | -0.877881 | 0 | 0 | 225 | 225 | [
"Sc",
"Sn",
"Pd"
] |
mp-1104487 | mp-1104487 | Dy3Ga8Rh3 | # generated using pymatgen
data_Dy3Ga8Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.17578944
_cell_length_b 8.17578944
_cell_length_c 8.17578944
_cell_angle_alpha 150.04757717
_cell_angle_beta 105.53493360
_cell_angle_gamma 82.28381282
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Dy3Ga8Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22554200
_cell_length_b 9.89354400
_cell_length_c 12.31408599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.8416607260638016,
3.8563134672313635,
5.7287166461079
],
[
2.0244739049629152,
6.396983894101272,
8.783572188999683
],
[
3.658847547164689,
1.3156430403614556,
2.6738611032161193
],
[
2.0797493454304345,
2.616956019878679,
8.576938306166218
],
[
... | [
[
4.082013866765233,
0,
1.091956031306931
],
[
1.6013075853623706,
7.712626934462727,
2.1896878211463253
],
[
0,
0,
8.175789439762545
]
] | [
66,
66,
66,
31,
31,
31,
31,
31,
31,
31,
31,
45,
45,
45
] | [
1,
1,
1
] | -0.70755 | 0 | 0.013045 | 71 | 71 | [
"Dy",
"Ga",
"Rh"
] |
mp-1080739 | mp-1080739 | Eu3(SF2)2 | # generated using pymatgen
data_Eu3(SF2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.16851913
_cell_length_b 10.16851913
_cell_length_c 10.16851913
_cell_angle_alpha 157.42228394
_cell_angle_beta 157.42228394
_cell_angle_gamma 32.14339325
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Eu3(SF2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98108600
_cell_length_b 3.98108600
_cell_length_c 19.54218600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.4652328877977827,
2.565502935351406,
2.181264456082927
],
[
1.2832642631539763,
1.335459319177774,
6.428616140953313
],
[
3.0092785187954685,
3.1316768940870072,
4.9067050572657855
],
[
0.7392186321562908,
0.7692853604421723,
... | [
[
3.9040629114561196,
0,
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],
[
-0.15556576050436036,
3.90096225452918,
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],
[
0,
0,
10.16851913
]
] | [
63,
63,
63,
16,
16,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.340099 | 0 | 0 | 139 | 139 | [
"Eu",
"F",
"S"
] |
mp-1070063 | mp-1070063 | CeAl3Au | # generated using pymatgen
data_CeAl3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21012447
_cell_length_b 6.21012447
_cell_length_c 6.21012447
_cell_angle_alpha 139.25590243
_cell_angle_beta 139.25590243
_cell_angle_gamma 58.98486709
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CeAl3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32367200
_cell_length_b 4.32367200
_cell_length_c 10.81084199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.464844913252194,
3.9806553809859655,
3.1204925984762344
],
[
1.3993023261757203,
1.6076160618367423,
3.768236240137698
],
[
0.6073386579443855,
3.0260722483886546,
1.635526146037467
],
[
2.913415310894663,
1.0188153532420046,
1.635526145989798
],
[... | [
[
4.053234640039484,
0,
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[
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4.0145137902933,
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],
[
0,
0,
6.210124469999999
]
] | [
58,
13,
13,
13,
79
] | [
1,
1,
1
] | -0.579592 | 0 | 0 | 107 | 107 | [
"Al",
"Au",
"Ce"
] |
mp-1219191 | mp-1219191 | Sm3Si3Ni | # generated using pymatgen
data_Sm3Si3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.37418754
_cell_length_b 9.37418754
_cell_length_c 9.37418754
_cell_angle_alpha 155.46506491
_cell_angle_beta 153.82473523
_cell_angle_gamma 36.18090111
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sm3Si3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98357200
_cell_length_b 4.24540200
_cell_length_c 17.82159600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.6266745399725093,
0.762793908927689,
2.705779271227432
],
[
1.0681401462492524,
3.379642490859638,
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],
[
3.681653255710949,
4.127680480085975,
7.557582445060394
],
[
3.287287735553,
1.5034394838619982,
5.743911843683558
],
[
0.... | [
[
3.8926126121932256,
0,
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],
[
-0.20903284426364888,
4.129840386608172,
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],
[
0,
0,
9.37418754
]
] | [
62,
62,
62,
14,
14,
14,
28
] | [
1,
1,
1
] | -0.724208 | 0 | 0.012521 | 44 | 44 | [
"Ni",
"Si",
"Sm"
] |
mp-1215286 | mp-1215286 | ZrMnFe | # generated using pymatgen
data_ZrMnFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96811765
_cell_length_b 4.96906351
_cell_length_c 8.16446400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 59.70729408
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrMnFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94659218
_cell_length_b 8.61851473
_cell_length_c 8.16446400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.00044265670601114623,
2.871581305234009,
3.559763455248001
],
[
2.4735529224391435,
1.4341552894876313,
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],
[
2.4735529224391435,
1.4341552894876313,
7.651956101328001
],
[
0.00044265670601114623,
2.871581305234009,
0.522468544752001
... | [
[
4.946592183686019,
0,
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],
[
-2.47234602543133,
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],
[
0,
0,
8.164464
]
] | [
40,
40,
40,
40,
25,
25,
25,
25,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.22012 | 0 | 0.01381 | 38 | 38 | [
"Fe",
"Mn",
"Zr"
] |
mp-755100 | mp-755100 | Cs2NiO2 | # generated using pymatgen
data_Cs2NiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49495901
_cell_length_b 7.51988936
_cell_length_c 8.98978601
_cell_angle_alpha 107.38858687
_cell_angle_beta 89.99452527
_cell_angle_gamma 72.61080238
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cs2NiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49492601
_cell_length_b 4.49492601
_cell_length_c 13.63033301
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2475504006487044,
2.089346039635461,
2.247603686669317
],
[
2.247550400920671,
2.0893596699684625,
6.742501186377354
],
[
0.00006507695752643573,
4.725820461117902,
4.494858088051033
],
[
0.0000673243010381247,
4.725813645951402,
-0.0000416589812381521... | [
[
4.494958989480069,
0,
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],
[
-2.2473435118738374,
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],
[
0,
0,
8.98978601
]
] | [
55,
55,
55,
55,
28,
28,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.250476 | 2.8279 | 0 | 139 | 139 | [
"Cs",
"Ni",
"O"
] |
mp-20102 | mp-20102 | Gd(PdO2)2 | # generated using pymatgen
data_Gd(PdO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57081368
_cell_length_b 6.57081368
_cell_length_c 6.57081368
_cell_angle_alpha 127.06546061
_cell_angle_beta 127.06546061
_cell_angle_gamma 78.14391430
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Gd(PdO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85704600
_cell_length_b 5.85704600
_cell_length_c 10.20256801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
3.6074630215066597,
1.2698844493011536,
0.6750004616441339
],
[
1.1539118841168525,
3.1747111232528837,
2.317703881674483
],
[
1.1539118841168525,
3.1747111232528837,
-0.9677029583255163
],
[
3.7754937740001178,
3.174711123252884... | [
[
5.243163779766531,
0,
-2.6104063783760982
],
[
-1.2996392532729548,
5.079537797204614,
-2.6104063782951665
],
[
0,
0,
6.570813679999999
]
] | [
64,
64,
46,
46,
46,
46,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.969251 | 0 | 0 | 88 | 88 | [
"Gd",
"Pd",
"O"
] |
mp-621659 | mp-621659 | La2Ge5Ir3 | # generated using pymatgen
data_La2Ge5Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.55106747
_cell_length_b 8.55106747
_cell_length_c 8.55106747
_cell_angle_alpha 137.75154657
_cell_angle_beta 105.70867489
_cell_angle_gamma 89.37073783
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_La2Ge5Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16346000
_cell_length_b 10.32701200
_cell_length_c 12.15925999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
5.865942561010093,
2.8562475503912204,
10.47038323948255
],
[
4.287001628261803,
7.0894086790963815,
6.006082346552331
],
[
2.292603322665647,
5.014978530406473,
2.6171103808356695
],
[
3.8715442554139354,
0.781817401701312,
7.0814112737658865
],
[
... | [
[
5.749283077887489,
0,
2.2212571287974634
],
[
2.40926280578825,
7.871226080797693,
2.3151690206349325
],
[
0,
0,
8.551067470885823
]
] | [
57,
57,
57,
57,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.782 | 0 | 0 | 72 | 72 | [
"Ge",
"Ir",
"La"
] |
mp-1206757 | mp-1206757 | Tl2CoF4 | # generated using pymatgen
data_Tl2CoF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62346956
_cell_length_b 7.62346956
_cell_length_c 7.62346956
_cell_angle_alpha 148.11533870
_cell_angle_beta 148.11533870
_cell_angle_gamma 45.71513140
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Tl2CoF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18787200
_cell_length_b 4.18787200
_cell_length_c 14.04964799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.304197873500997,
1.4153397714769513,
4.565617222866249
],
[
2.3940175928486385,
2.598032385744113,
0.7572893538399148
],
[
0,
0,
0
],
[
0.5293995440079502,
0.5745142243061953,
1.8532737439694869
],
[
3.1688159223416834,
3.4388579329148685,
... | [
[
4.026800761130445,
0,
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],
[
-0.32858529478081017,
4.013372157221063,
-1.1502814919810311
],
[
0,
0,
7.62346956
]
] | [
81,
81,
27,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.109209 | 0 | 0.022522 | 139 | 139 | [
"Co",
"F",
"Tl"
] |
mp-31136 | mp-31136 | Lu2NiSn6 | # generated using pymatgen
data_Lu2NiSn6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.34564106
_cell_length_b 11.34564106
_cell_length_c 4.41815200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 157.80953219
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Lu2NiSn6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36671800
_cell_length_b 22.26715200
_cell_length_c 4.41815200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.7666854948978811,
4.418152,
3.9095500214785783
],
[
3.5184127612844147,
8.42089655540407e-32,
6.595758350826414
],
[
2.142549128091148,
2.2090760000000005,
10.925474716152497
],
[
1.840218305724463,
4.418152,
9.38380282990565
],
[
2.44487995045... | [
[
4.2850982561822955,
0,
-0.8403326876950077
],
[
7.104930300914131e-16,
4.418152,
2.7053378524732386e-16
],
[
0,
0,
11.34564106
]
] | [
71,
71,
28,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.390709 | 0 | 0.004757 | 65 | 65 | [
"Lu",
"Ni",
"Sn"
] |
mp-4993 | mp-4993 | TbSi2Ni | # generated using pymatgen
data_TbSi2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46663482
_cell_length_b 8.46663482
_cell_length_c 3.98165700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 152.60253673
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbSi2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01008000
_cell_length_b 16.45159199
_cell_length_c 3.98165700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.98624275,
3.482897220459331,
5.82215843420239
],
[
0.9954142500000005,
0.4131134963576931,
1.6948227198037398
],
[
2.9862427499999997,
0.9759195164769302,
4.003767932560744
],
[
0.9954142500000008,
2.9200912003400945,
3.5132132214453855
],
[
2.... | [
[
3.981657,
0,
2.4380617501763263e-16
],
[
6.265263077096365e-16,
3.8960107168170244,
-0.9496536659938697
],
[
0,
0,
8.46663482
]
] | [
65,
65,
14,
14,
14,
14,
28,
28
] | [
1,
1,
1
] | -0.807627 | 0 | 0 | 63 | 63 | [
"Ni",
"Si",
"Tb"
] |
mp-582295 | mp-582295 | La(FeP3)4 | # generated using pymatgen
data_La(FeP3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77188218
_cell_length_b 6.77188218
_cell_length_c 6.77188218
_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_La(FeP3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81949600
_cell_length_b 7.81949600
_cell_length_c 7.81949600
_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
],
[
1.5961479372677245,
2.76460932313109,
1.1286470297497961
],
[
3.1922958745354486,
7.241956262404584e-16,
-1.1286470305004066
],
[
4.788443811803173,
2.7646093231310895,
3.385941089249389
],
[
3.469786265786756e-17,
6.009846102415... | [
[
6.384591749070898,
0,
-2.2572940610008145
],
[
-3.19229587453545,
5.529218646262179,
-2.2572940594995936
],
[
0,
0,
6.77188218
]
] | [
57,
26,
26,
26,
26,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.61846 | 0 | 0 | 204 | 204 | [
"Fe",
"La",
"P"
] |
mp-1225513 | mp-1225513 | ErTiFe11C | # generated using pymatgen
data_ErTiFe11C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84830000
_cell_length_b 6.49698273
_cell_length_c 6.49698273
_cell_angle_alpha 97.75769023
_cell_angle_beta 111.90812504
_cell_angle_gamma 68.09187496
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_ErTiFe11C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84830000
_cell_length_b 8.50359400
_cell_length_c 8.54552600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.22301920061758,
5.987309657044714,
0.9693139500008517
],
[
5.315280900786399,
2.2007384684082054,
6.274187723076824
],
[
3.986398291239301,
4.67914383505396,
3.081550231682485
],
[
2.7457458171522644,
1.3376654811674527,
6.166506018945778
],
[
... | [
[
4.498172023671137,
0,
1.8089945647962318
],
[
2.238022906180615,
6.02771948849559,
0.9320063483365425
],
[
0,
0,
6.496982730244236
]
] | [
68,
22,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
6
] | [
1,
1,
1
] | -0.10302 | 0 | 0.041069 | 44 | 44 | [
"C",
"Er",
"Fe",
"Ti"
] |
mp-1216579 | mp-1216579 | Tl2BiSbTe4 | # generated using pymatgen
data_Tl2BiSbTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54274700
_cell_length_b 7.87220700
_cell_length_c 8.43723011
_cell_angle_alpha 71.71574640
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Tl2BiSbTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87220700
_cell_length_b 4.54274700
_cell_length_c 8.43723011
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.28425360
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.542747,
3.7373764643755387,
2.983735333632753
],
[
2.2713735,
0,
4.218615055
],
[
0,
0,
0
],
[
2.2713734999999997,
3.7373764643755387,
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],
[
2.2713735,
1.830581941756996,
1.2392932325583568
],
[
4.542747,
... | [
[
4.542747,
0,
2.781630286443121e-16
],
[
-4.576966124306156e-16,
7.474752928751077,
-2.469759442734495
],
[
0,
0,
8.43723011
]
] | [
81,
81,
83,
51,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.479905 | 0.304 | 0.002516 | 10 | 10 | [
"Bi",
"Sb",
"Te",
"Tl"
] |
mp-1209863 | mp-1209863 | Nd3NbSb5 | # generated using pymatgen
data_Nd3NbSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.47037669
_cell_length_b 9.47037669
_cell_length_c 6.26120700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000484
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Nd3NbSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.47037669
_cell_length_b 9.47037669
_cell_length_c 6.26120700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.565301750000001,
3.114872296110469,
1.7983727094847346
],
[
4.695905250000002,
5.086714100837491,
2.9368163283355666
],
[
1.56530175,
8.604366593314013e-17,
5.873631797281591
],
[
4.695905250000004,
8.20158639694796,
-1.138442759461289
],
[
1.5... | [
[
6.261207,
0,
3.833883555674501e-16
],
[
3.140033696090002e-15,
8.20158639694796,
-4.735187652179699
],
[
0,
0,
9.47037669
]
] | [
60,
60,
60,
60,
60,
60,
41,
41,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.919961 | 0 | 0.064912 | 193 | 193 | [
"Nb",
"Nd",
"Sb"
] |
mp-567244 | mp-567244 | Mg2Tl | # generated using pymatgen
data_Mg2Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.35931239
_cell_length_b 8.35931239
_cell_length_c 3.58043100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000308
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg2Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.35931239
_cell_length_b 8.35931239
_cell_length_c 3.58043100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.5804310000000017,
5.166808278935659,
2.9830585210249363
],
[
1.7902155000000017,
4.549680375902141,
-2.62675902670502
],
[
3.5804310000000026,
7.239376663227813,
-1.7864599023935495
],
[
1.790215500000001,
2.6896962873256722,
1.5528970683094117
],
... | [
[
3.580431,
0,
2.1923816818589784e-16
],
[
2.7716450892576228e-15,
7.239376663227813,
-4.179655805839039
],
[
0,
0,
8.35931239
]
] | [
12,
12,
12,
12,
12,
12,
81,
81,
81
] | [
1,
1,
1
] | -0.023547 | 0 | 0.014501 | 189 | 189 | [
"Mg",
"Tl"
] |
mp-1216060 | mp-1216060 | Y2USe3 | # generated using pymatgen
data_Y2USe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01205427
_cell_length_b 4.01205427
_cell_length_c 10.27266900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000449
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y2USe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01205427
_cell_length_b 4.01205427
_cell_length_c 10.27266900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.006026998858307,
1.1581803325944238,
3.3570157751790015
],
[
2.9628251699677113e-16,
2.3163606651888475,
6.915653224821001
],
[
0,
0,
0
],
[
2.006026998858307,
1.1581803325944238,
8.546583245937
],
[
2.9628251699677113e-16,
2.31636066518884... | [
[
4.012053997716613,
0,
1.1365223991763775e-15
],
[
-2.0060269988583066,
3.4745409977832713,
2.4566747098804855e-16
],
[
0,
0,
10.272669
]
] | [
39,
39,
92,
34,
34,
34
] | [
1,
1,
1
] | -1.747516 | 0 | 0.068539 | 164 | 164 | [
"Se",
"U",
"Y"
] |
mp-21847 | mp-21847 | KMnAs | # generated using pymatgen
data_KMnAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37186700
_cell_length_b 4.37186700
_cell_length_c 7.97463100
_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_KMnAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37186700
_cell_length_b 4.37186700
_cell_length_c 7.97463100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
2.1859335,
0,
5.206301645398001
],
[
-1.3384982319619855e-16,
2.1859335,
2.7683293546020002
],
[
2.1859335,
2.1859335,
2.676996463923971e-16
],
[
0,
0,
0
],
[
2.1859335,
0,
1.361548623785
],
[
-1.3384982319619855e-16,
2.185933... | [
[
4.371867,
0,
2.676996463923971e-16
],
[
-2.676996463923971e-16,
4.371867,
2.676996463923971e-16
],
[
0,
0,
7.974631
]
] | [
19,
19,
25,
25,
33,
33
] | [
1,
1,
1
] | -0.247663 | 0 | 0.054693 | 129 | 129 | [
"K",
"Mn",
"As"
] |
mp-1215535 | mp-1215535 | YbGa3Cu | # generated using pymatgen
data_YbGa3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13612600
_cell_length_b 6.13612600
_cell_length_c 6.13612600
_cell_angle_alpha 140.73989143
_cell_angle_beta 140.73989143
_cell_angle_gamma 56.73158330
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_YbGa3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12281000
_cell_length_b 4.12281000
_cell_length_c 10.79875199
_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
],
[
2.0817886907158893,
2.365850742654559,
-0.2994740988717176
],
[
1.3073997925511662,
1.4857957409163982,
3.6655197132925053
],
[
2.7888960713321405,
0.9629116208927393,
1.6830228071495559
],
[
0.6002924119349157,
2.888734862678218... | [
[
3.8831979010307514,
0,
-1.3850401929112819
],
[
-0.49400941776369656,
3.851646483570957,
-1.3850401926679274
],
[
0,
0,
6.136125999999999
]
] | [
70,
31,
31,
31,
29
] | [
1,
1,
1
] | -0.409922 | 0 | 0.002792 | 119 | 119 | [
"Cu",
"Ga",
"Yb"
] |
mp-12337 | mp-12337 | NaLa2OsO6 | # generated using pymatgen
data_NaLa2OsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02678600
_cell_length_b 5.65498100
_cell_length_c 9.84634468
_cell_angle_alpha 55.64403633
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_NaLa2OsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65498100
_cell_length_b 6.02678600
_cell_length_c 9.84634468
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.35596367
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.827283491520258,
3.013393,
4.030396251973012
],
[
0,
0,
0
],
[
2.722329073748041,
5.625890222066,
2.0269356115531942
],
[
0.10495441777221512,
2.6124972220659997,
2.0034606404198168
],
[
5.5496125652683,
3.4142887779340003,
6.0573318635... | [
[
5.654566983040516,
0,
-0.06842766011697311
],
[
-3.6903420920230403e-16,
6.026786,
3.6903420920230403e-16
],
[
0,
0,
8.129220164062996
]
] | [
11,
11,
57,
57,
57,
57,
76,
76,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.813654 | 0.5493 | 0 | 14 | 14 | [
"La",
"Na",
"O",
"Os"
] |
mp-23052 | mp-23052 | ZrIN | # generated using pymatgen
data_ZrIN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77229600
_cell_length_b 4.16289700
_cell_length_c 9.88207800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr... | # generated using pymatgen
data_ZrIN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77229600
_cell_length_b 4.16289700
_cell_length_c 9.88207800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr... | [
[
-1.2745196215575298e-16,
2.0814485,
9.027139903908001
],
[
1.886148,
0,
0.854938096092
],
[
1.8861479999999997,
2.0814485,
6.705118390014
],
[
0,
0,
3.176959609986
],
[
0,
0,
9.640036263546
],
[
1.8861479999999997,
2.0814485,
... | [
[
3.772296,
0,
2.3098651109181817e-16
],
[
-2.5490392431150596e-16,
4.162897,
2.5490392431150596e-16
],
[
0,
0,
9.882078
]
] | [
40,
40,
53,
53,
7,
7
] | [
1,
1,
1
] | -1.620375 | 1.2172 | 0 | 59 | 59 | [
"Zr",
"I",
"N"
] |
mp-864673 | mp-864673 | HoCdPt2 | # generated using pymatgen
data_HoCdPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79176567
_cell_length_b 4.79176567
_cell_length_c 4.79176567
_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_HoCdPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77658000
_cell_length_b 6.77658000
_cell_length_c 6.77658000
_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
],
[
2.766527199468106,
1.9562301430809281,
4.791765669999999
],
[
4.14979079920216,
2.9343452146213913,
7.187648505
],
[
1.3832635997340534,
0.9781150715404636,
2.3958828349999988
]
] | [
[
4.149790799202161,
0,
2.3958828350000005
],
[
1.3832635997340528,
3.9124602861618545,
2.395882835
],
[
0,
0,
4.791765669999999
]
] | [
67,
48,
78,
78
] | [
1,
1,
1
] | -0.835118 | 0 | 0.01094 | 225 | 225 | [
"Cd",
"Ho",
"Pt"
] |
mp-20312 | mp-20312 | V2WO6 | # generated using pymatgen
data_V2WO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70020000
_cell_length_b 4.70018700
_cell_length_c 9.17949800
_cell_angle_alpha 90.00027141
_cell_angle_beta 89.99995689
_cell_angle_gamma 90.00092645
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_V2WO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70019350
_cell_length_b 4.70019350
_cell_length_c 9.17949800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
2.350136200335925,
2.3500999996921106,
1.5139783262948898
],
[
0.00008070046158557064,
4.700195299184223,
3.0764388552189814
],
[
0.00007600027458496638,
4.700195299184222,
6.103323243708717
],
[
2.350136200335925,
2.3500999996921106,
7.66630737334489
... | [
[
4.700186999947266,
0,
0.000022264776997373562
],
[
0.00007600035058531697,
4.700199999384221,
0.0000035364842528576306
],
[
0,
0,
9.179498
]
] | [
23,
23,
23,
23,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.426565 | 0 | 0 | 136 | 136 | [
"O",
"V",
"W"
] |
mp-1222220 | mp-1222220 | Mg(Mo3Se4)2 | # generated using pymatgen
data_Mg(Mo3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80877500
_cell_length_b 6.86096814
_cell_length_c 6.87905710
_cell_angle_alpha 91.11192284
_cell_angle_beta 94.20953123
_cell_angle_gamma 94.97513037
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Mg(Mo3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80877500
_cell_length_b 6.86096814
_cell_length_c 6.87905710
_cell_angle_alpha 91.11192284
_cell_angle_beta 94.20953123
_cell_angle_gamma 94.97513037
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
5.937537316267967,
0.5664270464090271,
-0.425457035228101
],
[
3.684709667733741,
3.062626722268249,
4.915189487712328
],
[
2.450713291590986,
3.7770457998260754,
1.3309952618791396
],
[
2.6313341884954853,
5.221777092411236,
3.668968259887502
],
[
... | [
[
6.7904068325464975,
0,
-0.4997920058692847
],
[
-0.6064149955229858,
6.832819204432279,
-0.13314049286885446
],
[
0,
0,
6.8790571
]
] | [
12,
42,
42,
42,
42,
42,
42,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.834533 | 0 | 0.055458 | 1 | 1 | [
"Mg",
"Mo",
"Se"
] |
mp-5489 | mp-5489 | LuTaO4 | # generated using pymatgen
data_LuTaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75339500
_cell_length_b 5.01228100
_cell_length_c 5.25194549
_cell_angle_alpha 86.65448711
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LuTaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01228100
_cell_length_b 5.75339500
_cell_length_c 5.25194549
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.34551289
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.22986599997752755,
3.9322462475524986,
1.1259911820550004
],
[
-0.07662199999250917,
1.310748749184166,
4.627403817945001
],
[
2.429518500007491,
1.3107487491841663,
1.8444463826800002
],
[
2.2762745000224722,
3.9322462475524986,
3.9089486173200005
... | [
[
5.012281,
0,
3.0691369415385474e-16
],
[
-0.30648799997003673,
5.242994996736665,
3.2158891168124384e-16
],
[
0,
0,
5.753395
]
] | [
71,
71,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.755538 | 4.373 | 0 | 13 | 13 | [
"Lu",
"Ta",
"O"
] |
mp-1039083 | mp-1039083 | CeMg | # generated using pymatgen
data_CeMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.14994664
_cell_length_b 3.14994664
_cell_length_c 11.60879500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001352
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.14994664
_cell_length_b 3.14994664
_cell_length_c 11.60879500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5749729981467446,
0.9093113322091584,
10.051707326650002
],
[
4.015326591113778e-16,
1.8186226644183172,
1.55708767335
],
[
4.015326591113778e-16,
1.8186226644183172,
7.13177033789
],
[
1.5749729981467446,
0.9093113322091584,
4.47702466211
]
] | [
[
3.1499459962934884,
0,
8.923070783745638e-16
],
[
-1.574972998146744,
2.7279339966274754,
1.9287860350804802e-16
],
[
0,
0,
11.608795
]
] | [
58,
58,
12,
12
] | [
1,
1,
1
] | 0.041099 | 0 | 0.059904 | 164 | 164 | [
"Ce",
"Mg"
] |
mp-865366 | mp-865366 | YbCd3 | # generated using pymatgen
data_YbCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11367320
_cell_length_b 5.11367320
_cell_length_c 5.11367320
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YbCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23182599
_cell_length_b 7.23182599
_cell_length_c 7.23182599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
0,
0,
0
],
[
4.428570897851663,
3.1314725128363072,
7.670509799999999
],
[
1.4761902992838891,
1.0438241709454352,
2.5568366000000013
],
[
2.952380598567775,
2.087648341890871,
5.1136732
]
] | [
[
4.428570897851663,
0,
2.5568365999999996
],
[
1.476190299283887,
4.1752966837817445,
2.5568365999999996
],
[
0,
0,
5.1136732
]
] | [
70,
48,
48,
48
] | [
1,
1,
1
] | -0.295811 | 0 | 0.000798 | 225 | 225 | [
"Cd",
"Yb"
] |
mp-1223885 | mp-1223885 | K(ThTe3)2 | # generated using pymatgen
data_K(ThTe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.21832136
_cell_length_b 12.21832136
_cell_length_c 6.17021400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 159.03175452
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_K(ThTe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44656600
_cell_length_b 24.02868199
_cell_length_c 6.17021400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.2024792821161063,
3.085107,
-0.3164010298115365
],
[
1.405241341899593,
3.085107,
7.593747024901368
],
[
2.9678647821011928,
3.891395236564121e-32,
3.8196457047355743
],
[
3.1709727307724878,
3.085107,
4.917215449496656
],
[
1.2008085765652754,... | [
[
4.372332221197633,
0,
-0.8091107035299726
],
[
2.3623088186080847e-15,
6.170214,
3.778166412577093e-16
],
[
0,
0,
12.21832136
]
] | [
19,
90,
90,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.380263 | 0 | 0 | 38 | 38 | [
"K",
"Te",
"Th"
] |
mp-1226902 | mp-1226902 | Ce3Si3Pt | # generated using pymatgen
data_Ce3Si3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09473200
_cell_length_b 4.18640100
_cell_length_c 9.59284449
_cell_angle_alpha 77.39640861
_cell_angle_beta 77.67677760
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ce3Si3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09473200
_cell_length_b 4.18640100
_cell_length_c 18.27013601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.0019766284653253154,
0.0021178547378338532,
0.009038423110602626
],
[
2.7036534055483794,
0.7552498511231368,
2.783128036008531
],
[
1.0963544325342045,
3.3245136964873363,
5.018552353690439
],
[
3.36589791854992,
1.4662451075799896,
5.8145424182709515... | [
[
4.000385895609532,
0,
-0.8739238170643461
],
[
-0.19956107975261833,
4.0806449669233285,
-0.9134907564788366
],
[
0,
0,
9.5928442714991
]
] | [
58,
58,
58,
14,
14,
14,
78
] | [
1,
1,
1
] | -0.804062 | 0 | 0.025232 | 44 | 44 | [
"Ce",
"Pt",
"Si"
] |
mp-1217730 | mp-1217730 | Tb2Fe17C | # generated using pymatgen
data_Tb2Fe17C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44947494
_cell_length_b 6.42492510
_cell_length_c 6.44947494
_cell_angle_alpha 83.35593562
_cell_angle_beta 83.54408694
_cell_angle_gamma 83.35593562
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tb2Fe17C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.62005145
_cell_length_b 8.59287600
_cell_length_c 6.42492510
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.92472148
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.462294838200092,
2.1631892238941623,
2.695444837672031
],
[
4.586267317259156,
4.2106048521903245,
5.2225712752336415
],
[
0.19025615126904813,
1.818653785111415,
4.816141937735601
],
[
5.197779720003551,
6.370709159751661,
3.1184690366177157
],
[
... | [
[
6.38177579962572,
0,
0.7433708253096304
],
[
0.6667863558335282,
6.3737940760844864,
0.7251703475960425
],
[
0,
0,
6.44947494
]
] | [
65,
65,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
6
] | [
1,
1,
1
] | -0.031514 | 0 | 0.023315 | 12 | 12 | [
"C",
"Fe",
"Tb"
] |
mp-1102473 | mp-1102473 | U2Co3Ge | # generated using pymatgen
data_U2Co3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18036600
_cell_length_b 5.18496306
_cell_length_c 7.59334100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.97067538
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_U2Co3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18266453
_cell_length_b 5.18266453
_cell_length_c 7.59334100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5901855902262083,
1.4907245805611642,
4.3443022529199995
],
[
-0.000002590096019613026,
3.0009114199123803,
3.24903874708
],
[
-0.000002590096019613026,
3.0009114199123803,
0.5476317529200003
],
[
2.5901855902262083,
1.4907245805611642,
7.0457092470800... | [
[
5.180366,
0,
3.172059320155889e-16
],
[
-2.5901829998698114,
4.4916360004735445,
3.1748742075631327e-16
],
[
0,
0,
7.593341
]
] | [
92,
92,
92,
92,
27,
27,
27,
27,
27,
27,
32,
32
] | [
1,
1,
1
] | -0.369739 | 0 | 0 | 194 | 194 | [
"Co",
"Ge",
"U"
] |
mp-567723 | mp-567723 | Nd(NiAs)2 | # generated using pymatgen
data_Nd(NiAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80915313
_cell_length_b 5.80915313
_cell_length_c 5.80915313
_cell_angle_alpha 138.70087559
_cell_angle_beta 138.70087559
_cell_angle_gamma 59.83125293
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Nd(NiAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09721000
_cell_length_b 4.09721000
_cell_length_c 10.07029199
_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
],
[
0.5501030867900714,
2.8463391783899374,
1.4596904185112545
],
[
2.7393570695102043,
0.9487797261299794,
1.4596904179774226
],
[
1.2099456819911487,
1.3959396110550386,
3.210573006223698
],
[
2.0795144743091267,
2.3991792934648783... | [
[
3.8339840608702707,
0,
-1.4448861472894938
],
[
-0.5445239045699951,
3.7951189045199167,
-1.4448861462218305
],
[
0,
0,
5.80915313
]
] | [
60,
28,
28,
33,
33
] | [
1,
1,
1
] | -0.798037 | 0 | 0.028123 | 139 | 139 | [
"Nd",
"Ni",
"As"
] |
mp-1105876 | mp-1105876 | Cs6Fe2O5 | # generated using pymatgen
data_Cs6Fe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31991236
_cell_length_b 7.31991236
_cell_length_c 7.48291600
_cell_angle_alpha 87.09955536
_cell_angle_beta 87.09955536
_cell_angle_gamma 117.66955832
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cs6Fe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57622200
_cell_length_b 12.52698400
_cell_length_c 7.48291600
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.61121242
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.031319853360959556,
0.052035480370660685,
2.731665276402656
],
[
1.1554984558969674,
1.919770074501771,
7.2295699662507165
],
[
-0.09678155413013326,
5.754710687561935,
4.6419171507905785
],
[
5.130509941603643,
2.6084343016195715,
4.6419171507905785
... | [
[
7.310535292637177,
0,
-0.3703926203193443
],
[
-3.4222853409351,
6.460022392384912,
-0.37039262031934433
],
[
0,
0,
7.482916
]
] | [
55,
55,
55,
55,
55,
55,
26,
26,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.403187 | 0.2266 | 0.005043 | 8 | 8 | [
"Cs",
"Fe",
"O"
] |
mp-1387 | mp-1387 | AlV3 | # generated using pymatgen
data_AlV3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80943900
_cell_length_b 4.80943900
_cell_length_c 4.80943900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al... | # generated using pymatgen
data_AlV3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80943900
_cell_length_b 4.80943900
_cell_length_c 4.80943900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al... | [
[
0,
0,
0
],
[
2.4047195,
2.4047195,
2.4047195000000006
],
[
1.20235975,
0,
2.4047195
],
[
3.60707925,
0,
2.4047195
],
[
-1.4724660192611118e-16,
2.4047195,
1.2023597500000003
],
[
-1.4724660192611118e-16,
2.4047195,
3.60707... | [
[
4.809439,
0,
2.9449320385222237e-16
],
[
-2.9449320385222237e-16,
4.809439,
2.9449320385222237e-16
],
[
0,
0,
4.809439
]
] | [
13,
13,
23,
23,
23,
23,
23,
23
] | [
1,
1,
1
] | -0.134244 | 0 | 0 | 223 | 223 | [
"Al",
"V"
] |
mp-1357 | mp-1357 | P3Rh | # generated using pymatgen
data_P3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98153654
_cell_length_b 6.98153654
_cell_length_c 6.98153654
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_P3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06158400
_cell_length_b 8.06158400
_cell_length_c 8.06158400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P3... | [
[
1.882423126778244,
0.7964884898159101,
2.3065693505055074
],
[
1.4087047608839252,
4.903912224558113,
0.02060949564525873
],
[
-0.4889990726767327,
4.903912224558113,
-1.321269753191427
],
[
3.7801269603389027,
0.7964884898159101,
3.6484485993421933
],... | [
[
6.58225577532434,
0,
-2.3271788476984656
],
[
-3.2911278876621703,
5.700400714374024,
-2.327178846150767
],
[
0,
0,
6.981536539999999
]
] | [
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.577648 | 0 | 0 | 204 | 204 | [
"P",
"Rh"
] |
mp-1219955 | mp-1219955 | Pr2(CoNi)5 | # generated using pymatgen
data_Pr2(CoNi)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97440300
_cell_length_b 4.98340600
_cell_length_c 8.62641200
_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_Pr2(CoNi)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97440300
_cell_length_b 4.98340600
_cell_length_c 8.62641200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.5257280516879286e-16,
2.491703,
1.5257280516879286e-16
],
[
0,
0,
4.313206
],
[
-1.5257280516879286e-16,
2.491703,
2.879427314304
],
[
0,
0,
7.188440878072
],
[
0,
0,
1.437971121928
],
[
-1.5257280516879286e-16,
2.491703,
... | [
[
3.974403,
0,
2.4336199562358193e-16
],
[
-3.051456103375857e-16,
4.983406,
3.051456103375857e-16
],
[
0,
0,
8.626412
]
] | [
59,
59,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.098248 | 0 | 0.071453 | 47 | 47 | [
"Co",
"Ni",
"Pr"
] |
mp-1216913 | mp-1216913 | TiMnAl | # generated using pymatgen
data_TiMnAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92398664
_cell_length_b 4.97308728
_cell_length_c 8.13530500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.32437668
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiMnAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97308728
_cell_length_b 8.50058169
_cell_length_c 8.13530500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4708099148956677,
1.4350751104479067,
3.63347127215
],
[
-0.003859291894620482,
2.8831827778053696,
4.677499368714999
],
[
-0.003859291894620482,
2.8831827778053696,
7.525458131285
],
[
2.4708099148956677,
1.4350751104479067,
0.4341812278500002
],
... | [
[
4.92398664,
0,
3.0150722388601653e-16
],
[
-2.413100172159601,
4.292673553872198,
-7.919101764883613e-16
],
[
0,
0,
8.135305
]
] | [
22,
22,
22,
22,
25,
25,
25,
25,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.303104 | 0 | 0.056291 | 38 | 38 | [
"Al",
"Mn",
"Ti"
] |
mp-11351 | mp-11351 | CeAlNi | # generated using pymatgen
data_CeAlNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88936379
_cell_length_b 6.88936379
_cell_length_c 4.04272400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999800
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeAlNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88936379
_cell_length_b 6.88936379
_cell_length_c 4.04272400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0213620000000017,
5.966364178294717,
0.5258235936425649
],
[
2.0213620000000003,
2.5278053096031927,
1.4594289583089708
],
[
2.021362000000001,
3.438558868691525,
4.9041108215176745
],
[
1.7536153940720488e-15,
4.5803419814917845,
2.644461462816036
]... | [
[
4.042724,
0,
2.475454503218092e-16
],
[
2.2842635139418164e-15,
5.966364178294717,
-3.4446821032653947
],
[
0,
0,
6.88936379
]
] | [
58,
58,
58,
13,
13,
13,
28,
28,
28
] | [
1,
1,
1
] | -0.569632 | 0 | 0 | 189 | 189 | [
"Ce",
"Al",
"Ni"
] |
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