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-1102133 | mp-1102133 | Tm2Pt | # generated using pymatgen
data_Tm2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72316100
_cell_length_b 7.06877500
_cell_length_c 8.65922000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_Tm2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72316100
_cell_length_b 7.06877500
_cell_length_c 8.65922000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
1.1807902499999996,
6.0461848021749995,
7.9898189979000005
],
[
1.1807902499999998,
2.5117973021749997,
4.9990110021
],
[
3.54237075,
1.022590197825,
0.6694010021000002
],
[
3.5423707499999995,
4.556977697824999,
3.6602089979000003
],
[
1.1807902... | [
[
4.723161,
0,
2.892102000253806e-16
],
[
-4.328376338821416e-16,
7.068775,
4.328376338821416e-16
],
[
0,
0,
8.65922
]
] | [
69,
69,
69,
69,
69,
69,
69,
69,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.991841 | 0 | 0 | 62 | 62 | [
"Pt",
"Tm"
] |
mp-28477 | mp-28477 | Sr(ClO3)2 | # generated using pymatgen
data_Sr(ClO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.64764243
_cell_length_b 7.42052949
_cell_length_c 6.99344566
_cell_angle_alpha 73.66526703
_cell_angle_beta 55.43280820
_cell_angle_gamma 50.90192477
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr(ClO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64078800
_cell_length_b 11.71543800
_cell_length_c 12.72302600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.4005742827132854,
4.293485548233238,
-2.9541087432387565
],
[
-1.7541749258992176,
2.8641475341281573,
2.723052069825888
],
[
2.6623874294828083,
0.042680033101177406,
-0.5064777673516404
],
[
5.225694971757514,
2.062283190863151,
4.511803005099089
]... | [
[
6.711155048221665,
0,
-1.9668960666880573
],
[
-3.51446831021498,
5.717352056420325,
-1.9668960721944042
],
[
0,
0,
7.420529490000001
]
] | [
38,
38,
17,
17,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.233411 | 5.2794 | 0 | 43 | 43 | [
"Cl",
"O",
"Sr"
] |
mp-10186 | mp-10186 | PuSi2 | # generated using pymatgen
data_PuSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06586665
_cell_length_b 4.06586665
_cell_length_c 3.85633800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001065
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PuSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06586665
_cell_length_b 4.06586665
_cell_length_c 3.85633800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.9281690000000005,
1.1737144764743923,
2.032933543167201
],
[
1.928169000000001,
2.3474289529487846,
4.363344014201489e-7
]
] | [
[
3.856338,
0,
2.3613259940651527e-16
],
[
1.3480939518321867e-15,
3.5211434294231765,
-2.0329326704983974
],
[
0,
0,
4.06586665
]
] | [
94,
14,
14
] | [
1,
1,
1
] | -0.425773 | 0 | 0.011806 | 191 | 191 | [
"Pu",
"Si"
] |
mp-568925 | mp-568925 | Ni2Sn4Au | # generated using pymatgen
data_Ni2Sn4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.33392845
_cell_length_b 9.33392845
_cell_length_c 9.33392805
_cell_angle_alpha 26.51057243
_cell_angle_beta 26.51057243
_cell_angle_gamma 26.51056889
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ni2Sn4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28035624
_cell_length_b 4.28035624
_cell_length_c 27.00251118
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.6767597414777087,
2.2013348540659705,
3.059672321008753
],
[
2.457123027270825,
1.4711188494697434,
8.237142516897938
],
[
4.2956255756650545,
2.5718597255768,
9.766457899455075
],
[
5.4504271490062655,
3.263257894526654,
4.864218848683217
],
[
... | [
[
4.166319764519349,
0,
0.9814433939533456
],
[
1.9675630042291852,
3.6724537035357145,
0.9814433939533456
],
[
0,
0,
9.33392805
]
] | [
28,
28,
50,
50,
50,
50,
79
] | [
1,
1,
1
] | -0.213231 | 0 | 0 | 166 | 166 | [
"Au",
"Ni",
"Sn"
] |
mp-1208662 | mp-1208662 | SrUI6 | # generated using pymatgen
data_SrUI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.10149845
_cell_length_b 8.10149845
_cell_length_c 15.32603996
_cell_angle_alpha 84.13799126
_cell_angle_beta 84.13799126
_cell_angle_gamma 119.43775390
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrUI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.17025000
_cell_length_b 13.99228800
_cell_length_c 15.32603996
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.68594255
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
7.034144712124577,
0.5860968732496588,
3.004080020817773
],
[
-3.062599776814533,
6.359495576144286,
10.667100000817772
],
[
2.9787184502360775,
2.905021824328814,
3.004080020817773
],
[
0.9928264850739655,
4.04057062506513,
10.667100000817772
],
[
... | [
[
8.059133748825086,
0,
-0.8274299691822266
],
[
-4.087588813515043,
6.945592449393945,
-0.8274299691822266
],
[
0,
0,
15.32603996
]
] | [
38,
38,
92,
92,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.466431 | 0.3156 | 0 | 15 | 15 | [
"I",
"Sr",
"U"
] |
mp-639727 | mp-639727 | Cs | # generated using pymatgen
data_Cs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47406804
_cell_length_b 5.47406804
_cell_length_c 17.75587800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000052
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs... | # generated using pymatgen
data_Cs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47406804
_cell_length_b 5.47406804
_cell_length_c 17.75587800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs... | [
[
0,
0,
0
],
[
2.737033998487468,
1.5802273323682523,
13.3169085
],
[
0,
0,
8.877939
],
[
-5.455147433682199e-17,
3.160454664736505,
4.438969500000001
]
] | [
[
5.474067996974936,
0,
1.5506772582615731e-15
],
[
-2.737033998487468,
4.740681997104757,
3.351899951750413e-16
],
[
0,
0,
17.755878
]
] | [
55,
55,
55,
55
] | [
1,
1,
1
] | 0.026212 | 0 | 0.026212 | 194 | 194 | [
"Cs"
] |
mp-1227177 | mp-1227177 | CaEuSi4 | # generated using pymatgen
data_CaEuSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42650545
_cell_length_b 7.42650545
_cell_length_c 7.42650545
_cell_angle_alpha 146.60500144
_cell_angle_beta 146.60500144
_cell_angle_gamma 47.94900023
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CaEuSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26754800
_cell_length_b 4.26754800
_cell_length_c 13.57158800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.7460493348897632,
3.0532694103926823,
2.487106318595069
],
[
0,
0,
0
],
[
2.659085079207539,
0.6733761778197629,
1.4380923730620994
],
[
2.1743592193185988,
2.3796611840977286,
-0.17783930243097937
],
[
3.2884238006543565,
1.362136762442024... | [
[
4.08760699245154,
0,
-1.2261464070330024
],
[
-0.36780321763082924,
4.071025880523576,
-1.2261464061955734
],
[
0,
0,
7.42650545
]
] | [
20,
63,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.3913 | 0 | 0.006331 | 119 | 119 | [
"Ca",
"Eu",
"Si"
] |
mp-1103912 | mp-1103912 | CsSO4 | # generated using pymatgen
data_CsSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99040400
_cell_length_b 5.55748700
_cell_length_c 7.43560174
_cell_angle_alpha 77.16282951
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CsSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55748700
_cell_length_b 5.99040400
_cell_length_c 7.43560174
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.83717049
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5375426635344707,
4.492803,
5.155062947062056
],
[
2.8810372835393765,
1.4976009999999997,
1.045770348111882
],
[
0.2611755534489592,
4.492803,
1.9036540391594041
],
[
5.157404393624889,
1.497601,
4.297179256014534
],
[
4.218597487734715,
4... | [
[
5.418579947073848,
0,
-1.234768444826062
],
[
-3.6680645420997507e-16,
5.990404,
3.6680645420997507e-16
],
[
0,
0,
7.43560174
]
] | [
55,
55,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.969792 | 0.1129 | 0 | 11 | 11 | [
"Cs",
"O",
"S"
] |
mp-522 | mp-522 | CuAu | # generated using pymatgen
data_CuAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.86416800
_cell_length_b 2.86416800
_cell_length_c 3.66191000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu... | # generated using pymatgen
data_CuAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.86416800
_cell_length_b 2.86416800
_cell_length_c 3.66191000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu... | [
[
1.432084,
1.432084,
1.8309550000000003
],
[
0,
0,
0
]
] | [
[
2.864168,
0,
1.753797086710138e-16
],
[
-1.753797086710138e-16,
2.864168,
1.753797086710138e-16
],
[
0,
0,
3.66191
]
] | [
29,
79
] | [
1,
1,
1
] | -0.048138 | 0 | 0 | 123 | 123 | [
"Cu",
"Au"
] |
mp-982730 | mp-982730 | Ho2ZnIr | # generated using pymatgen
data_Ho2ZnIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92361987
_cell_length_b 4.92361987
_cell_length_c 4.92361987
_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_Ho2ZnIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96305000
_cell_length_b 6.96305000
_cell_length_c 6.96305000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.263979885997835,
3.0150890922321114,
7.3854298049999985
],
[
1.4213266286659452,
1.0050296974107036,
2.461809935
],
[
0,
0,
0
],
[
2.84265325733189,
2.010059394821408,
4.92361987
]
] | [
[
4.263979885997835,
0,
2.4618099349999993
],
[
1.421326628665946,
4.020118789642814,
2.4618099349999993
],
[
0,
0,
4.92361987
]
] | [
67,
67,
30,
77
] | [
1,
1,
1
] | -0.656012 | 0 | 0.023332 | 225 | 225 | [
"Ho",
"Ir",
"Zn"
] |
mp-22687 | mp-22687 | BaIn4 | # generated using pymatgen
data_BaIn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10352144
_cell_length_b 7.10352144
_cell_length_c 7.10352144
_cell_angle_alpha 138.27191221
_cell_angle_beta 138.27191221
_cell_angle_gamma 60.48680670
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaIn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05986200
_cell_length_b 5.05986200
_cell_length_c 12.27337201
_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
],
[
3.374345342142366,
1.1694804574395308,
1.749682433774223
],
[
2.4921030009677407,
2.8847340547569424,
-0.5650395406934822
],
[
1.549123264243378,
1.7931877750011813,
4.064404408291578
],
[
0.6668809230687525,
3.508441372318593,
... | [
[
4.728077551679172,
0,
-1.802078286250602
],
[
-0.6868512864680542,
4.677921829758124,
-1.8020782861513003
],
[
0,
0,
7.10352144
]
] | [
56,
49,
49,
49,
49
] | [
1,
1,
1
] | -0.352898 | 0 | 0 | 139 | 139 | [
"Ba",
"In"
] |
mp-1105218 | mp-1105218 | NaOsO3 | # generated using pymatgen
data_NaOsO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43119108
_cell_length_b 7.65305940
_cell_length_c 5.39148435
_cell_angle_alpha 89.96279507
_cell_angle_beta 89.98135563
_cell_angle_gamma 89.99915841
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaOsO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39148435
_cell_length_b 5.43119108
_cell_length_c 7.65305940
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.355806182244067,
0.1773826912627877,
1.915666121974469
],
[
0.03744432162114367,
5.2538135318076025,
5.740966353357586
],
[
2.732644052393816,
2.8926359221826985,
1.9153413699892479
],
[
2.660601056453603,
2.538549438506108,
5.7412987547417025
],
[... | [
[
5.3914832133308925,
0,
0.0035009521721491234
],
[
0.001767288767028907,
5.431190791879598,
0.00007977613953017732
],
[
0,
0,
7.653059399999999
]
] | [
11,
11,
11,
11,
76,
76,
76,
76,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.65439 | 0 | 0 | 62 | 62 | [
"Na",
"O",
"Os"
] |
mp-1220294 | mp-1220294 | Nd2Sn4Pd | # generated using pymatgen
data_Nd2Sn4Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53939400
_cell_length_b 4.49713900
_cell_length_c 9.40678350
_cell_angle_alpha 76.17028535
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nd2Sn4Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49713900
_cell_length_b 18.26817000
_cell_length_c 4.53939400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.909188409677962,
3.4045455,
6.473018354341784
],
[
0.45298241925612526,
1.1348485,
1.8401036821632077
],
[
2.359068370250594,
3.4045455,
0.17617687168287513
],
[
1.91703344096955,
1.1348485,
7.787336487231074
],
[
1.1482986862055684,
3.4045... | [
[
4.366769036729764,
0,
-1.0749824952896725
],
[
-2.77957716608435e-16,
4.539394,
2.77957716608435e-16
],
[
0,
0,
9.406783260774315
]
] | [
60,
60,
50,
50,
50,
50,
46
] | [
1,
1,
1
] | -0.681882 | 0 | 0.00524 | 38 | 38 | [
"Nd",
"Pd",
"Sn"
] |
mp-1183887 | mp-1183887 | Eu2BiAu | # generated using pymatgen
data_Eu2BiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52603384
_cell_length_b 5.52603384
_cell_length_c 5.52603384
_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_Eu2BiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81499200
_cell_length_b 7.81499200
_cell_length_c 7.81499200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.785685687612472,
3.383990802338185,
8.28905076
],
[
1.595228562537491,
1.1279969341127292,
2.7630169199999997
],
[
0,
0,
0
],
[
3.190457125074982,
2.2559938682254583,
5.52603384
]
] | [
[
4.785685687612473,
0,
2.7630169199999997
],
[
1.5952285625374893,
4.511987736450912,
2.76301692
],
[
0,
0,
5.526033839999999
]
] | [
63,
63,
83,
79
] | [
1,
1,
1
] | -0.84085 | 0 | 0.000777 | 225 | 225 | [
"Au",
"Bi",
"Eu"
] |
mp-4906 | mp-4906 | Te2SO7 | # generated using pymatgen
data_Te2SO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77061200
_cell_length_b 7.12248300
_cell_length_c 9.06278600
_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_Te2SO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77061200
_cell_length_b 7.12248300
_cell_length_c 9.06278600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.5904007560960003,
2.300562009,
6.322607338969999
],
[
1.2050947560959997,
4.821920991,
7.27157166103
],
[
1.2050947560959997,
4.821920991,
1.7912143389700002
],
[
3.5904007560960003,
2.300562009,
2.74017866103
],
[
0.829189612944,
0.1937813... | [
[
4.770612,
0,
2.9211573578869764e-16
],
[
-4.361263003965719e-16,
7.122483,
4.361263003965719e-16
],
[
0,
0,
9.062786
]
] | [
52,
52,
52,
52,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.69252 | 3.2922 | 0 | 31 | 31 | [
"O",
"S",
"Te"
] |
mp-1214784 | mp-1214784 | AsOsSe | # generated using pymatgen
data_AsOsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13950400
_cell_length_b 6.17321061
_cell_length_c 6.25491331
_cell_angle_alpha 112.60538922
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AsOsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17321061
_cell_length_b 6.13950400
_cell_length_c 6.25491331
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.60538922
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2509202120159992,
3.665215680007758,
3.994262266060438
],
[
3.888583787984,
2.03373226127361,
-0.1122209707256685
],
[
5.3206722120159995,
2.03373226127361,
3.015235684274332
],
[
0.8188317879839997,
3.665215680007758,
0.8668056110604385
],
[
0... | [
[
6.139504,
0,
3.7593619609761854e-16
],
[
-3.489599177398813e-16,
5.698947941281368,
-2.3728720146652305
],
[
0,
0,
6.25491331
]
] | [
33,
33,
33,
33,
76,
76,
76,
76,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.38402 | 1.0029 | 0 | 14 | 14 | [
"As",
"Os",
"Se"
] |
mp-11497 | mp-11497 | TbMg2 | # generated using pymatgen
data_TbMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07297421
_cell_length_b 6.07297421
_cell_length_c 9.80424800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000226
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07297421
_cell_length_b 6.07297421
_cell_length_c 9.80424800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0364870012739402,
1.753116667424667,
9.171452421336001
],
[
6.63433234180837e-16,
3.506233334849334,
4.2693284213360005
],
[
6.63433234180837e-16,
3.506233334849334,
0.632795578664002
],
[
3.0364870012739402,
1.753116667424667,
5.5349195786640015
],
... | [
[
6.072974002547879,
0,
1.7203335217919974e-15
],
[
-3.0364870012739384,
5.259350002274,
3.718624213790463e-16
],
[
0,
0,
9.804248
]
] | [
65,
65,
65,
65,
12,
12,
12,
12,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.066841 | 0 | 0.014607 | 194 | 194 | [
"Mg",
"Tb"
] |
mp-569935 | mp-569935 | La3(BN2)2 | # generated using pymatgen
data_La3(BN2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62226413
_cell_length_b 6.62226413
_cell_length_c 6.62226413
_cell_angle_alpha 148.08483797
_cell_angle_beta 122.02748599
_cell_angle_gamma 67.71847239
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_La3(BN2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64126000
_cell_length_b 6.41829601
_cell_length_c 10.99837401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.5319257201767726,
1.658741861649038,
2.2323465294087197
],
[
0,
0,
0
],
[
0.07964604415603581,
3.8846812306823284,
0.27853689015333516
],
[
1.1790269481395717,
3.5617934658233037,
-2.498989697853441
],
[
1.4325448161932366,
1.98162962650806... | [
[
3.5009458717015183,
0,
-1.001075624808171
],
[
-0.8893741073687095,
5.543423092331366,
-3.1103050856297734
],
[
0,
0,
6.62226413
]
] | [
57,
57,
57,
5,
5,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.496149 | 0 | 0 | 71 | 71 | [
"B",
"La",
"N"
] |
mp-1246496 | mp-1246496 | Sr2CuN2 | # generated using pymatgen
data_Sr2CuN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82598800
_cell_length_b 3.83612100
_cell_length_c 6.91943042
_cell_angle_alpha 106.09311873
_cell_angle_beta 106.04945540
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr2CuN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83105450
_cell_length_b 3.83105450
_cell_length_c 12.73420799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0101855158823003,
1.2767759910368537,
0.08452972762449744
],
[
0.3607686868627323,
2.39630024236913,
4.713771648231838
],
[
1.5325221746896611,
3.673076233405984,
1.8674659900472512
],
[
1.0522454746535626,
3.1497546970514665,
0.19798219181207283
],
... | [
[
3.6768640561107437,
0,
-1.0577593719863
],
[
-0.30590985336571036,
3.673076233405984,
-1.0633693957618333
],
[
0,
0,
6.919430143604469
]
] | [
38,
38,
29,
7,
7
] | [
1,
1,
1
] | -0.576614 | 0 | 0.047165 | 139 | 139 | [
"Cu",
"N",
"Sr"
] |
mp-1218130 | mp-1218130 | SrNdFeRuO6 | # generated using pymatgen
data_SrNdFeRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64612100
_cell_length_b 5.58795700
_cell_length_c 9.64203983
_cell_angle_alpha 54.81088075
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SrNdFeRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58795700
_cell_length_b 5.64612100
_cell_length_c 9.64203983
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.18911925
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.814704138176368,
4.063332607827999,
1.979491284492938
],
[
0.020747918884460793,
1.582788392172,
5.908364108281802
],
[
5.506602724689981,
1.138664514312,
1.9973180946504758
],
[
2.7126465053980726,
4.507456485688,
5.926190918439341
],
[
2.7898... | [
[
5.587912438583813,
0,
0.0223161952245664
],
[
-3.4572520051243263e-16,
5.646121,
3.4572520051243263e-16
],
[
0,
0,
7.880061842802294
]
] | [
38,
38,
60,
60,
26,
26,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.481202 | 0 | 0.002604 | 7 | 7 | [
"Fe",
"Nd",
"O",
"Ru",
"Sr"
] |
mp-15322 | mp-15322 | ScCuSi | # generated using pymatgen
data_ScCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41477019
_cell_length_b 6.41477019
_cell_length_c 3.94257500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000197
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41477019
_cell_length_b 6.41477019
_cell_length_c 3.94257500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9712875000000007,
3.16881826957295,
4.585252181684675
],
[
1.971287500000001,
2.3865355641267,
1.3778670597874594
],
[
1.9712875,
2.6648393471538705e-16,
3.65903623453752
],
[
3.942575,
8.41443767114506e-17,
1.5577756224799801
],
[
3.9425750000... | [
[
3.942575,
0,
2.414130927074188e-16
],
[
2.126905379916631e-15,
5.55535383369965,
-3.2073849039903455
],
[
0,
0,
6.41477019
]
] | [
21,
21,
21,
29,
29,
29,
14,
14,
14
] | [
1,
1,
1
] | -0.645052 | 0 | 0 | 189 | 189 | [
"Sc",
"Cu",
"Si"
] |
mp-864883 | mp-864883 | MgSnPd2 | # generated using pymatgen
data_MgSnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60130363
_cell_length_b 4.60130363
_cell_length_c 4.60130363
_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_MgSnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50722600
_cell_length_b 6.50722600
_cell_length_c 6.50722600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6565638894037025,
1.8784743408526678,
4.60130363
],
[
0,
0,
0
],
[
3.984845834105554,
2.817711511279001,
6.901955445000001
],
[
1.3282819447018512,
0.9392371704263341,
2.3006518149999997
]
] | [
[
3.9848458341055535,
0,
2.3006518150000006
],
[
1.3282819447018512,
3.756948681705335,
2.3006518150000006
],
[
0,
0,
4.60130363
]
] | [
12,
50,
46,
46
] | [
1,
1,
1
] | -0.67973 | 0 | 0 | 225 | 225 | [
"Mg",
"Sn",
"Pd"
] |
mp-1188558 | mp-1188558 | FeCu2SiS4 | # generated using pymatgen
data_FeCu2SiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13012900
_cell_length_b 6.38679000
_cell_length_c 7.39281700
_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_FeCu2SiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13012900
_cell_length_b 6.38679000
_cell_length_c 7.39281700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.01237673045099994,
0.98953092186,
3.6964085
],
[
3.0774412304509995,
5.39725907814,
5.189257303324527e-16
],
[
3.014564497298,
2.08098862533,
5.525923708624
],
[
3.014564497298,
2.08098862533,
1.8668932913760001
],
[
6.079628997298,
4.30580... | [
[
6.130129,
0,
3.753621429105183e-16
],
[
-3.910780965163162e-16,
6.38679,
3.910780965163162e-16
],
[
0,
0,
7.392817
]
] | [
26,
26,
29,
29,
29,
29,
14,
14,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.66545 | 0.0207 | 0.049333 | 31 | 31 | [
"Cu",
"Fe",
"S",
"Si"
] |
mp-1218028 | mp-1218028 | Ta4MoS10 | # generated using pymatgen
data_Ta4MoS10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.08797375
_cell_length_b 14.08797375
_cell_length_c 6.67394875
_cell_angle_alpha 79.74801273
_cell_angle_beta 79.74801273
_cell_angle_gamma 13.51800537
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ta4MoS10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 27.98012400
_cell_length_b 3.31612400
_cell_length_c 6.67394875
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.32452147
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.9694528582072008,
5.000527013218091,
2.5294793945128
],
[
0.6323413233728689,
6.348464219296405,
5.335442414221199
],
[
2.7186125704477786,
1.085590625047864,
8.850588510700012
],
[
1.38909931279468,
2.4660355376704195,
11.720662745110495
],
[
... | [
[
3.2930768599134033,
0,
-0.3902860190217544
],
[
-0.14077629345364748,
6.565887001462845,
-1.1878138898199773
],
[
0,
0,
14.08797375
]
] | [
73,
73,
73,
73,
42,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.352168 | 0 | 0 | 8 | 8 | [
"Mo",
"S",
"Ta"
] |
mp-753458 | mp-753458 | TiCr7O12 | # generated using pymatgen
data_TiCr7O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08820000
_cell_length_b 5.46695801
_cell_length_c 7.47557814
_cell_angle_alpha 95.67222672
_cell_angle_beta 90.04823970
_cell_angle_gamma 90.00269346
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiCr7O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08820000
_cell_length_b 5.46695801
_cell_length_c 7.47557814
_cell_angle_alpha 95.67222672
_cell_angle_beta 90.04823970
_cell_angle_gamma 90.00269346
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.0022250100056352166,
1.6053346488848403,
6.219980513744281
],
[
2.548544518360134,
1.0759443652486613,
1.0326805389018603
],
[
5.084982521040801,
3.810841887418441,
0.7522387781448124
],
[
5.087705542045618,
1.6398852926082976,
2.458573852496261
],
... | [
[
5.088198196575007,
0,
0.004283966718439212
],
[
0.0007119351508414913,
5.440189532901508,
-0.540339913721327
],
[
0,
0,
7.47557814
]
] | [
22,
24,
24,
24,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.460198 | 0 | 0.037203 | 1 | 1 | [
"Cr",
"O",
"Ti"
] |
mp-1102468 | mp-1102468 | UCo3 | # generated using pymatgen
data_UCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79468970
_cell_length_b 4.79469000
_cell_length_c 8.58048296
_cell_angle_alpha 73.77589355
_cell_angle_beta 73.77589189
_cell_angle_gamma 59.99999795
_symmetry_Int_Tables_number 1
_chemical_formula_structural UC... | # generated using pymatgen
data_UCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79468970
_cell_length_b 4.79468970
_cell_length_c 24.36503701
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.943620978156879,
0.5755762077288247,
5.337602964716491
],
[
5.767097571609709,
3.5177303458776765,
5.922105947263902
],
[
0,
0,
0
],
[
3.9103759632602895,
2.3851942886258297,
8.003067263658368
],
[
2.859258581365246,
0.3431418883888328,
... | [
[
4.603747314639936,
0,
1.3396129512085135
],
[
2.1069712351266516,
4.093306553606501,
1.3396130007718805
],
[
0,
0,
8.58048296
]
] | [
92,
92,
92,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.162705 | 0 | 0.021164 | 166 | 166 | [
"Co",
"U"
] |
mp-867261 | mp-867261 | RbSrCO3F | # generated using pymatgen
data_RbSrCO3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37484448
_cell_length_b 5.37484448
_cell_length_c 4.86527200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000591
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_RbSrCO3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37484448
_cell_length_b 5.37484448
_cell_length_c 4.86527200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.865272000000001,
1.5515838612885768,
2.687422400044266
],
[
2.432636,
0,
1.4895599454453103e-16
],
[
2.4326360000000014,
3.1031677225771537,
3.200885300263182e-7
],
[
2.432636000000001,
2.451415612139719,
1.1288627144619368
],
[
2.4326360000000... | [
[
4.865272,
0,
2.9791198908906206e-16
],
[
1.7821036215268975e-15,
4.65475158386573,
-2.6874217598672048
],
[
0,
0,
5.37484448
]
] | [
37,
38,
6,
8,
8,
8,
9
] | [
1,
1,
1
] | -2.784362 | 4.1334 | 0 | 187 | 187 | [
"C",
"F",
"O",
"Rb",
"Sr"
] |
mp-23077 | mp-23077 | Cs2UCl6 | # generated using pymatgen
data_Cs2UCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64304960
_cell_length_b 7.64304960
_cell_length_c 6.31889700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999653
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cs2UCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64304960
_cell_length_b 7.64304960
_cell_length_c 6.31889700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.663459726146001,
2.206358449142401,
3.821524666376481
],
[
1.655437273854002,
4.4127168982848,
-2.672470394744109e-7
],
[
0,
0,
0
],
[
1.470021879183,
1.091684097051169,
1.8908521896764194
],
[
1.470021879183,
1.091684097051168,
5.75219... | [
[
6.318897,
0,
3.869208492595906e-16
],
[
2.5341584690998798e-15,
6.6190753474271995,
-3.8215252008705596
],
[
0,
0,
7.6430496
]
] | [
55,
55,
92,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.344279 | 0 | 0 | 164 | 164 | [
"Cl",
"Cs",
"U"
] |
mp-14435 | mp-14435 | K3GeSe3 | # generated using pymatgen
data_K3GeSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.00282518
_cell_length_b 8.00282518
_cell_length_c 8.59253510
_cell_angle_alpha 74.97822359
_cell_angle_beta 74.97822359
_cell_angle_gamma 109.89480473
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K3GeSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.19249600
_cell_length_b 13.10262801
_cell_length_c 8.59253510
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.82620892
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-1.6881511121360002,
3.4764709000432727,
-1.0371107072809576
],
[
3.864673866738783,
0,
-1.0371107072809576
],
[
0.9174870489297478,
1.465464590262441,
4.9913910871091
],
[
3.435558460275818,
5.487477209824105,
-0.5472988162329301
],
[
0.36602417... | [
[
7.729347733477566,
0,
-2.0742214145619156
],
[
-3.376302224272001,
6.9529418000865455,
-2.0742214145619156
],
[
0,
0,
8.5925351
]
] | [
19,
19,
19,
19,
19,
19,
32,
32,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.196489 | 2.0081 | 0 | 12 | 12 | [
"Ge",
"K",
"Se"
] |
mp-16514 | mp-16514 | Al3Ni5 | # generated using pymatgen
data_Al3Ni5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99555200
_cell_length_b 4.99555200
_cell_length_c 3.74049400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 97.46149984
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Al3Ni5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59011600
_cell_length_b 7.50949600
_cell_length_c 3.74049400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.870247,
1.364779262033884,
3.440373850087892
],
[
1.8702469999999998,
3.5884721281272727,
0.9064559824393363
],
[
0,
0,
0
],
[
1.8702469999999998,
3.8343168543751416,
3.3648853201891606
],
[
1.870247,
1.118934535786015,
0.98194451233806... | [
[
3.740494,
0,
2.2903920021649397e-16
],
[
-3.032991730166519e-16,
4.953251390161157,
-0.648722167472771
],
[
0,
0,
4.995552
]
] | [
13,
13,
13,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.565892 | 0 | 0 | 65 | 65 | [
"Al",
"Ni"
] |
mp-976135 | mp-976135 | PrEr3 | # generated using pymatgen
data_PrEr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16500200
_cell_length_b 6.16500200
_cell_length_c 6.16500200
_cell_angle_alpha 131.57879192
_cell_angle_beta 131.57879192
_cell_angle_gamma 70.89509835
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrEr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05643400
_cell_length_b 5.05643400
_cell_length_c 10.04459800
_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
],
[
3.2256748171675307,
1.1291140007681257,
1.0088986873310017
],
[
0.4536415032810869,
3.3873420023043774,
1.0088986876288324
],
[
1.839658160224309,
2.258228001536251,
4.0913996874799174
]
] | [
[
4.611691474110753,
0,
-2.0736023128179135
],
[
-0.9323751536621351,
4.516456003072503,
-2.0736023122222518
],
[
0,
0,
6.165002
]
] | [
59,
68,
68,
68
] | [
1,
1,
1
] | 0.032287 | 0 | 0.032287 | 139 | 139 | [
"Er",
"Pr"
] |
mp-10581 | mp-10581 | Nd(AlGe)2 | # generated using pymatgen
data_Nd(AlGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31668846
_cell_length_b 4.31668846
_cell_length_c 6.84712200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000706
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Nd(AlGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31668846
_cell_length_b 4.31668846
_cell_length_c 6.84712200
_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
],
[
-2.337644152086936e-16,
2.4922413330393147,
4.402192758972
],
[
2.1583439996790634,
1.2461206665196571,
2.444929241028001
],
[
-2.337644152086936e-16,
2.4922413330393147,
1.8273530722380003
],
[
2.1583439996790634,
1.246120666519... | [
[
4.316687999358126,
0,
1.222818188468685e-15
],
[
-2.1583439996790634,
3.738361999558972,
2.6432093527276587e-16
],
[
0,
0,
6.847122
]
] | [
60,
13,
13,
32,
32
] | [
1,
1,
1
] | -0.443592 | 0 | 0 | 164 | 164 | [
"Al",
"Ge",
"Nd"
] |
mp-1246514 | mp-1246514 | Y4S3N2 | # generated using pymatgen
data_Y4S3N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59596600
_cell_length_b 14.70670800
_cell_length_c 3.82746200
_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_Y4S3N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82746200
_cell_length_b 6.59596600
_cell_length_c 14.70670800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9137309999999998,
4.705819387074,
13.772729095044001
],
[
1.9137310000000003,
1.890146612926,
0.9339789049560002
],
[
-8.620511625766736e-17,
1.4078363870739998,
8.287332904956001
],
[
-3.176813162015711e-16,
5.188129612926001,
6.419375095044001
],
... | [
[
3.827462,
0,
2.3436445435790633e-16
],
[
-4.038864324592385e-16,
6.595966,
4.038864324592385e-16
],
[
0,
0,
14.706708
]
] | [
39,
39,
39,
39,
39,
39,
39,
39,
16,
16,
16,
16,
16,
16,
7,
7,
7,
7
] | [
1,
1,
1
] | -2.139008 | 1.2755 | 0.041451 | 58 | 58 | [
"N",
"S",
"Y"
] |
mp-21157 | mp-21157 | TmNiGe | # generated using pymatgen
data_TmNiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19516100
_cell_length_b 6.81121800
_cell_length_c 7.25279200
_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_TmNiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19516100
_cell_length_b 6.81121800
_cell_length_c 7.25279200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0487902499999997,
3.455753186916,
5.128202628272001
],
[
1.04879025,
0.050144186916,
5.750985371728
],
[
3.1463707499999995,
6.761073813084001,
1.5018066282720006
],
[
3.14637075,
3.355464813084,
2.1245893717280007
],
[
3.14637075,
1.325524... | [
[
4.195161,
0,
2.5687952452789045e-16
],
[
-4.1706681609974184e-16,
6.811218,
4.1706681609974184e-16
],
[
0,
0,
7.252792
]
] | [
69,
69,
69,
69,
28,
28,
28,
28,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.814908 | 0 | 0 | 62 | 62 | [
"Tm",
"Ni",
"Ge"
] |
mp-1184416 | mp-1184416 | Gd2ZnRh | # generated using pymatgen
data_Gd2ZnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01573892
_cell_length_b 5.01573892
_cell_length_c 5.01573892
_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_Gd2ZnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09332601
_cell_length_b 7.09332601
_cell_length_c 7.09332601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.343757323470324,
3.0715002592545932,
7.523608380000001
],
[
1.447919107823441,
1.0238334197515297,
2.5078694599999993
],
[
0,
0,
0
],
[
2.8958382156468825,
2.0476668395030617,
5.0157389199999995
]
] | [
[
4.343757323470324,
0,
2.5078694600000007
],
[
1.4479191078234412,
4.095333679006124,
2.50786946
],
[
0,
0,
5.0157389199999995
]
] | [
64,
64,
30,
45
] | [
1,
1,
1
] | -0.560738 | 0 | 0.02296 | 225 | 225 | [
"Gd",
"Rh",
"Zn"
] |
mp-864844 | mp-864844 | Zn2RhAu | # generated using pymatgen
data_Zn2RhAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38314280
_cell_length_b 4.38314280
_cell_length_c 4.38314280
_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_Zn2RhAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19869999
_cell_length_b 6.19869999
_cell_length_c 6.19869999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7959130132148546,
2.684115832438485,
6.574714199999999
],
[
1.2653043377382847,
0.8947052774794946,
2.1915713999999995
],
[
0,
0,
0
],
[
2.5306086754765698,
1.78941055495899,
4.3831428
]
] | [
[
3.795913013214855,
0,
2.1915713999999995
],
[
1.2653043377382844,
3.57882110991798,
2.1915713999999995
],
[
0,
0,
4.3831428
]
] | [
30,
30,
45,
79
] | [
1,
1,
1
] | -0.314636 | 0 | 0 | 225 | 225 | [
"Zn",
"Rh",
"Au"
] |
mp-1029378 | mp-1029378 | Mg2SbN3 | # generated using pymatgen
data_Mg2SbN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96996377
_cell_length_b 5.96996377
_cell_length_c 5.42062800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.16877199
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg2SbN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95472800
_cell_length_b 10.34906199
_cell_length_c 5.42062800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.0651776310719996,
0.04251899719804249,
2.0081166962221797
],
[
0.0651776310720009,
3.446578145051873,
1.9542618021072267
],
[
2.775491631072002,
5.118806227133498,
0.9920815211947238
],
[
2.7754916310720006,
1.714747079279668,
1.045936415309678
],
... | [
[
5.420628,
0,
3.3191773647842596e-16
],
[
1.9760488198857852e-15,
5.161325224331541,
-2.969765552583095
],
[
0,
0,
5.969963769999999
]
] | [
12,
12,
12,
12,
51,
51,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.557496 | 1.3583 | 0 | 36 | 36 | [
"Mg",
"Sb",
"N"
] |
mp-33024 | mp-33024 | H2S | # generated using pymatgen
data_H2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45928500
_cell_length_b 6.09328572
_cell_length_c 6.16520743
_cell_angle_alpha 83.65908452
_cell_angle_beta 88.21830622
_cell_angle_gamma 87.45253779
_symmetry_Int_Tables_number 1
_chemical_formula_structural H2S... | # generated using pymatgen
data_H2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45928500
_cell_length_b 6.09328572
_cell_length_c 6.16520743
_cell_angle_alpha 83.65908452
_cell_angle_beta 88.21830622
_cell_angle_gamma 87.45253779
_symmetry_Int_Tables_number 1
_chemical_formula_structural H2S... | [
[
3.9338455830635852,
2.391457575708862,
0.8105634974477881
],
[
3.214886140557379,
0.6771743406393834,
1.4922176928224324
],
[
3.6147865873177123,
4.232100620592772,
4.30715576216164
],
[
2.3087994441261706,
4.6260469778105255,
0.9895233766318349
],
[... | [
[
5.456645682498682,
0,
0.1697368754675648
],
[
0.2500253722069234,
6.050845655051051,
0.6729673376609775
],
[
0,
0,
6.16520743
]
] | [
1,
1,
1,
1,
1,
1,
1,
1,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.305599 | 4.1036 | 0.010843 | 1 | 1 | [
"H",
"S"
] |
mp-13475 | mp-13475 | CeSi2Ir3 | # generated using pymatgen
data_CeSi2Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69771840
_cell_length_b 6.69771840
_cell_length_c 6.69771840
_cell_angle_alpha 130.34399736
_cell_angle_beta 114.42198207
_cell_angle_gamma 86.51260023
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CeSi2Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62468600
_cell_length_b 7.25425801
_cell_length_c 9.75583801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8419150938135145,
1.4553231492516407,
3.4713363609498082
],
[
4.080456619542096,
4.365969447754921,
8.35736044669088
],
[
4.739611858343261,
2.4437902748085483,
5.814027394716225
],
[
6.171215467448451,
5.3544307520192325,
10.789371281459164
],
[
... | [
[
5.104809649356741,
0,
2.3617813378883765
],
[
1.8175620639988692,
5.821292597006562,
2.7691970694133214
],
[
0,
0,
6.6977184003389905
]
] | [
58,
58,
14,
14,
14,
14,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.940614 | 0 | 0 | 74 | 74 | [
"Ce",
"Si",
"Ir"
] |
mp-1019551 | mp-1019551 | BaNa2Mg(PO4)2 | # generated using pymatgen
data_BaNa2Mg(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38384342
_cell_length_b 5.38384342
_cell_length_c 7.06342900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999283
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_BaNa2Mg(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38384342
_cell_length_b 5.38384342
_cell_length_c 7.06342900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
0,
0,
3.5317145
],
[
2.691922001735697,
1.554181667761333,
5.7854992984620015
],
[
1.1358292825442132e-15,
3.1083633355226654,
1.2779297015380002
],
[
0,
0,
0
],
[
2.691922001735697,
1.554181667761333,
1.8138391231970008
],
[
1.13... | [
[
5.383844003471393,
0,
1.5251188810268e-15
],
[
-2.691922001735695,
4.662545003283999,
3.2966533057067696e-16
],
[
0,
0,
7.063429
]
] | [
56,
11,
11,
12,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.958312 | 4.8791 | 0.00472 | 164 | 164 | [
"Ba",
"Na",
"Mg",
"P",
"O"
] |
mp-579628 | mp-579628 | Gd2Tl | # generated using pymatgen
data_Gd2Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47396633
_cell_length_b 5.47396633
_cell_length_c 6.82229500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000403
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Gd2Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47396633
_cell_length_b 5.47396633
_cell_length_c 6.82229500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.73698299828097,
1.5801979991653146,
1.705573750000002
],
[
0,
0,
0
],
[
0,
0,
3.4111475
],
[
-2.7659230448828566e-16,
3.1603959983306296,
5.116721250000001
],
[
-2.7659230448828566e-16,
3.1603959983306296,
1.7055737500000017
],
[
... | [
[
5.473965996561939,
0,
1.5506483638962027e-15
],
[
-2.73698299828097,
4.740593997495944,
3.351837672337442e-16
],
[
0,
0,
6.822295
]
] | [
64,
64,
64,
64,
81,
81
] | [
1,
1,
1
] | -0.309933 | 0 | 0 | 194 | 194 | [
"Gd",
"Tl"
] |
mp-753823 | mp-753823 | CeTh3O8 | # generated using pymatgen
data_CeTh3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83754711
_cell_length_b 6.83754711
_cell_length_c 3.94870100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.47496995
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeTh3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89495400
_cell_length_b 11.16592600
_cell_length_c 3.94870100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.948701,
3.2231760394201503,
2.2789714496873406
],
[
1.9743505,
0,
3.4187735549999996
],
[
1.9743504999999997,
3.2231760394201503,
-1.1398021053126592
],
[
0,
0,
0
],
[
1.9743504999999995,
5.63890780285308,
-1.1376263048090736
],
[
... | [
[
3.948701,
0,
2.4178820202199763e-16
],
[
-3.94725221976433e-16,
6.446352078840301,
-2.279604210625319
],
[
0,
0,
6.83754711
]
] | [
58,
90,
90,
90,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -4.252707 | 1.9589 | 0.005251 | 65 | 65 | [
"Ce",
"Th",
"O"
] |
mp-1025323 | mp-1025323 | Dy2Cr2C3 | # generated using pymatgen
data_Dy2Cr2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48455079
_cell_length_b 5.48455079
_cell_length_c 5.58276313
_cell_angle_alpha 74.94242465
_cell_angle_beta 74.94242465
_cell_angle_gamma 35.76006413
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Dy2Cr2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.43931001
_cell_length_b 3.36778800
_cell_length_c 5.58276313
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.84130149
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.6838940010765198,
1.0638079520629946,
1.4668362126387129
],
[
-1.5622878857613251e-15,
3.9576122338338715,
2.691097917833418
],
[
1.683894001076519,
3.4459496025717242,
-0.36918956107218026
],
[
-5.910122879694984e-16,
1.5754705833251414,
4.52712369154... | [
[
3.3677880021530413,
0,
2.0621753985217908e-16
],
[
-1.6838940010765227,
5.021420185896866,
-1.4248289995278696
],
[
0,
0,
5.58276313
]
] | [
66,
66,
24,
24,
6,
6,
6
] | [
1,
1,
1
] | -0.305613 | 0 | 0 | 12 | 12 | [
"Dy",
"Cr",
"C"
] |
mp-1103809 | mp-1103809 | NpB12 | # generated using pymatgen
data_NpB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25156751
_cell_length_b 5.25156751
_cell_length_c 5.25156751
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NpB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42683800
_cell_length_b 7.42683800
_cell_length_c 7.42683800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
0,
0,
0
],
[
4.061043554527344,
0.6886475024387863,
5.251567510000001
],
[
2.5174690960853163,
0.6886475024387867,
6.142750639095735
],
[
2.5174690960853163,
0.6886475024387867,
4.360384380904265
],
[
3.0319939155659927,
2.143943458213066,
... | [
[
4.547990873348989,
0,
2.6257837550000005
],
[
1.5159969577829966,
4.287886916426132,
2.6257837550000005
],
[
0,
0,
5.25156751
]
] | [
93,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.213852 | 0 | 0 | 225 | 225 | [
"B",
"Np"
] |
mvc-8132 | mvc-8132 | CaSn(GeO3)2 | # generated using pymatgen
data_CaSn(GeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37297800
_cell_length_b 7.37297800
_cell_length_c 5.61184336
_cell_angle_alpha 80.64113228
_cell_angle_beta 80.64113228
_cell_angle_gamma 85.19783304
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_CaSn(GeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.85464400
_cell_length_b 9.98097800
_cell_length_c 5.61184336
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.76277708
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.1505202449729515,
4.997713096174744,
2.9519689767126245
],
[
4.5000488908973235,
2.264525882948018,
5.95082666383838
],
[
1.5058944341203881,
0.793181741299788,
6.863261723628133
],
[
5.144674701749887,
6.469057237822974,
2.03953391692287
],
[
... | [
[
5.537145000004523,
0,
0.9125848706290255
],
[
1.1134241358657508,
7.262238979122762,
0.61723276992198
],
[
0,
0,
7.372977999999999
]
] | [
20,
20,
50,
50,
32,
32,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.271144 | 1.78 | 0.065336 | 15 | 15 | [
"Ca",
"Ge",
"O",
"Sn"
] |
mp-9498 | mp-9498 | Nd2C(NO)2 | # generated using pymatgen
data_Nd2C(NO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92294969
_cell_length_b 3.92294969
_cell_length_c 8.36958600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999477
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Nd2C(NO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92294969
_cell_length_b 3.92294969
_cell_length_c 8.36958600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
9.650447108058014e-16,
2.2649159998572452,
1.5099904886040003
],
[
1.9614750000573755,
1.1324579999286222,
6.859595511396001
],
[
0,
0,
4.184793
],
[
0,
0,
5.422353464304
],
[
0,
0,
2.947232535696
],
[
9.650447108058014e-16,
2... | [
[
3.922950000114749,
0,
1.1112812909589128e-15
],
[
-1.961475000057373,
3.3973739997858674,
2.4021138905373004e-16
],
[
0,
0,
8.369586
]
] | [
60,
60,
6,
7,
7,
8,
8
] | [
1,
1,
1
] | -2.375399 | 3.8392 | 0 | 164 | 164 | [
"C",
"N",
"Nd",
"O"
] |
mp-10412 | mp-10412 | Mn(SbS2)2 | # generated using pymatgen
data_Mn(SbS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62177495
_cell_length_b 6.62177495
_cell_length_c 15.50278892
_cell_angle_alpha 67.36546323
_cell_angle_beta 67.36546323
_cell_angle_gamma 33.61474168
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Mn(SbS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.67781600
_cell_length_b 3.82943800
_cell_length_c 15.50278892
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.70485352
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.9455920080377115,
3.1693649752286848,
7.313389645854573
],
[
0,
0,
0
],
[
2.135170957319443,
2.653233889012693,
12.81792789337952
],
[
3.551082990091383,
3.685496061444674,
2.320749448776853
],
[
2.604851107528105,
5.785320793402738,
9.... | [
[
3.795069931335403,
0,
0.5118980504472279
],
[
1.891184016075423,
6.3387299504573695,
0.30303320109032766
],
[
0,
0,
14.323746090618819
]
] | [
25,
25,
51,
51,
51,
51,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.630338 | 0.6915 | 0.013316 | 12 | 12 | [
"Mn",
"S",
"Sb"
] |
mvc-12368 | mvc-12368 | CaTi2O5 | # generated using pymatgen
data_CaTi2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62599000
_cell_length_b 5.06222500
_cell_length_c 11.67549800
_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_CaTi2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62599000
_cell_length_b 5.06222500
_cell_length_c 11.67549800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.812995,
0.706965032375,
1.543030493813652e-16
],
[
-2.6668275894032805e-16,
4.355259967625,
5.837749
],
[
-1.8662508105232466e-16,
3.047818867975,
9.909695682479999
],
[
1.8129949999999997,
2.014406132025,
7.60355131752
],
[
1.8129949999999997,... | [
[
3.62599,
0,
2.2202785236201555e-16
],
[
-3.099718821406855e-16,
5.062225,
3.099718821406855e-16
],
[
0,
0,
11.675498
]
] | [
20,
20,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.543918 | 2.9278 | 0.001815 | 59 | 59 | [
"Ca",
"O",
"Ti"
] |
mp-776156 | mp-776156 | LiMnF3 | # generated using pymatgen
data_LiMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20844800
_cell_length_b 6.20844800
_cell_length_c 6.20844800
_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_LiMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20844800
_cell_length_b 6.20844800
_cell_length_c 6.20844800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.5570405799039999,
0.5570405799039999,
0.557040579904
],
[
2.5471834200959993,
5.651407420096,
3.6612645799040004
],
[
3.661264579904,
2.5471834200959997,
5.6514074200960005
],
[
5.651407420096,
3.661264579904,
2.5471834200960006
],
[
0.87736545... | [
[
6.208448,
0,
3.801577985436393e-16
],
[
-3.801577985436393e-16,
6.208448,
3.801577985436393e-16
],
[
0,
0,
6.208448
]
] | [
3,
3,
3,
3,
25,
25,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.001662 | 3.4012 | 0.045711 | 198 | 198 | [
"F",
"Li",
"Mn"
] |
mp-1176622 | mp-1176622 | LiMnF4 | # generated using pymatgen
data_LiMnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70723289
_cell_length_b 5.70723289
_cell_length_c 5.70723289
_cell_angle_alpha 112.39368478
_cell_angle_beta 112.39368478
_cell_angle_gamma 103.77224883
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiMnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35034000
_cell_length_b 6.35034000
_cell_length_c 7.04531000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.821114914921942,
2.3584931281067876,
2.6342039660676164e-11
],
[
1.9105574574609716,
1.1792465640533938,
2.853616445013171
],
[
0.4548331573328477,
3.537739692160182,
-0.6793406670044734
],
[
0,
0,
0
],
[
-0.9265552197257247,
3.283871491850... | [
[
5.2768392150500665,
0,
-2.174275777956014
],
[
-2.9114486002562474,
4.716986256213576,
-1.3586813340352888
],
[
0,
0,
5.70723289
]
] | [
3,
3,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.863903 | 2.3742 | 0.071704 | 141 | 141 | [
"F",
"Li",
"Mn"
] |
mp-15179 | mp-15179 | Pr2S3 | # generated using pymatgen
data_Pr2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09491700
_cell_length_b 7.56249200
_cell_length_c 15.78808100
_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_Pr2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09491700
_cell_length_b 7.56249200
_cell_length_c 15.78808100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0237292499999997,
2.0000825092079997,
0.6959859747230002
],
[
3.0711877499999995,
5.562409490792,
15.092095025277
],
[
1.0237292499999995,
5.781328509208,
7.1980545252770005
],
[
3.07118775,
1.781163490792,
8.590026474723
],
[
1.02372925,
1... | [
[
4.094917,
0,
2.507413498412041e-16
],
[
-4.630690810688732e-16,
7.562492,
4.630690810688732e-16
],
[
0,
0,
15.788081
]
] | [
59,
59,
59,
59,
59,
59,
59,
59,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.35572 | 0.7775 | 0 | 62 | 62 | [
"Pr",
"S"
] |
mp-1104843 | mp-1104843 | ZnCu2SiSe4 | # generated using pymatgen
data_ZnCu2SiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51110500
_cell_length_b 6.84399200
_cell_length_c 7.83386800
_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_ZnCu2SiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51110500
_cell_length_b 6.84399200
_cell_length_c 7.83386800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.275211076315,
2.391133392984,
3.9169340000000004
],
[
1.0196585763149997,
4.452858607016,
3.3509503259225987e-16
],
[
1.06240398064,
1.191689575024,
5.853207651956001
],
[
1.06240398064,
1.191689575024,
1.980660348044
],
[
4.3179564806399995,
... | [
[
6.511105,
0,
3.9869019485811636e-16
],
[
-4.190736448095046e-16,
6.843992,
4.190736448095046e-16
],
[
0,
0,
7.833868
]
] | [
30,
30,
29,
29,
29,
29,
14,
14,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.632756 | 0.4002 | 0.004777 | 31 | 31 | [
"Cu",
"Se",
"Si",
"Zn"
] |
mp-1222743 | mp-1222743 | Li2LuUS4 | # generated using pymatgen
data_Li2LuUS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68495342
_cell_length_b 6.68495342
_cell_length_c 6.68495342
_cell_angle_alpha 132.43539745
_cell_angle_beta 132.43539745
_cell_angle_gamma 69.54222714
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li2LuUS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39158400
_cell_length_b 5.39158400
_cell_length_c 10.98253399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.98780434365837,
2.4199113710403335,
-2.1742244236615416
],
[
0.5148296357784323,
3.6298670565604993,
1.1682522860728446
],
[
0,
0,
0
],
[
3.4607790515383083,
1.2099556855201667,
1.1682522866040752
],
[
-0.47608685392657785,
2.42354607791963... | [
[
4.933753759418246,
0,
-2.1742244231303105
],
[
-0.9581450721015056,
4.839822742080666,
-2.174224424192772
],
[
0,
0,
6.684953420000001
]
] | [
3,
3,
71,
92,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.823009 | 0 | 0.030048 | 119 | 119 | [
"Li",
"Lu",
"S",
"U"
] |
mp-864667 | mp-864667 | NdTlAu2 | # generated using pymatgen
data_NdTlAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11075003
_cell_length_b 5.11075003
_cell_length_c 5.11075003
_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_NdTlAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22769201
_cell_length_b 7.22769201
_cell_length_c 7.22769201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9506929055813873,
2.0864549627356377,
5.110750029999998
],
[
0,
0,
0
],
[
1.4753464527906939,
1.0432274813678184,
2.555375015
],
[
4.426039358372081,
3.1296824441034556,
7.6661250449999985
]
] | [
[
4.4260393583720825,
0,
2.5553750149999996
],
[
1.475346452790693,
4.172909925471274,
2.555375014999999
],
[
0,
0,
5.110750029999999
]
] | [
60,
81,
79,
79
] | [
1,
1,
1
] | -0.566172 | 0 | 0.016555 | 225 | 225 | [
"Nd",
"Tl",
"Au"
] |
mp-23918 | mp-23918 | NaGaH4 | # generated using pymatgen
data_NaGaH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81948723
_cell_length_b 4.81948723
_cell_length_c 7.08934700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 94.69510954
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaGaH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53088200
_cell_length_b 7.08924600
_cell_length_c 7.08934700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4958741935696724,
1.623765387644842,
5.31701025
],
[
2.9291214241615946,
3.1795494602474643,
1.7723367500000011
],
[
3.6812556292898484,
3.995988098203111,
5.317010250000001
],
[
0.7437399884414182,
0.8073267496891953,
1.772336750000001
],
[
0.... | [
[
4.81948723,
0,
2.951084804875522e-16
],
[
-0.39449161226873286,
4.803314847892306,
2.951084804875522e-16
],
[
0,
0,
7.089347
]
] | [
11,
11,
31,
31,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.213963 | 4.9716 | 0 | 63 | 63 | [
"Na",
"Ga",
"H"
] |
mp-8062 | mp-8062 | SiC | # generated using pymatgen
data_SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09681657
_cell_length_b 3.09681657
_cell_length_c 3.09681657
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiC... | # generated using pymatgen
data_SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37955999
_cell_length_b 4.37955999
_cell_length_c 4.37955999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiC... | [
[
2.68192182048059,
1.896405105873996,
4.645224855000001
],
[
0,
0,
0
]
] | [
[
2.68192182048059,
0,
1.5484082850000005
],
[
0.893973940160196,
2.5285401411653274,
1.5484082850000003
],
[
0,
0,
3.09681657
]
] | [
14,
6
] | [
1,
1,
1
] | -0.203611 | 1.5936 | 0.00111 | 216 | 216 | [
"Si",
"C"
] |
mp-30195 | mp-30195 | HoCuP2 | # generated using pymatgen
data_HoCuP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71197600
_cell_length_b 3.71197600
_cell_length_c 9.69880400
_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_HoCuP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71197600
_cell_length_b 3.71197600
_cell_length_c 9.69880400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.855988,
0,
2.2467085489920002
],
[
-1.1364648817279489e-16,
1.855988,
7.4520954510080015
],
[
0,
0,
4.849402
],
[
1.8559879999999997,
1.855988,
4.849402
],
[
1.8559879999999997,
1.855988,
2.2729297634558977e-16
],
[
0,
0,
... | [
[
3.711976,
0,
2.2729297634558977e-16
],
[
-2.2729297634558977e-16,
3.711976,
2.2729297634558977e-16
],
[
0,
0,
9.698804
]
] | [
67,
67,
29,
29,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.870894 | 0 | 0 | 129 | 129 | [
"Cu",
"Ho",
"P"
] |
mp-1518659 | mp-1518659 | KBaTbBiO6 | # generated using pymatgen
data_KBaTbBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18223066
_cell_length_b 6.18223066
_cell_length_c 6.18223066
_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_KBaTbBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.74299445
_cell_length_b 8.74299445
_cell_length_c 8.74299445
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.353968803615037,
3.78582764729742,
9.273345990000001
],
[
1.784656267871677,
1.2619425490991416,
3.091115330000001
],
[
3.569312535743357,
2.523885098198281,
6.182230660000002
],
[
0,
0,
0
],
[
2.6526163481947442,
3.8202892792052388,
4.... | [
[
5.353968803615037,
0,
3.0911153300000014
],
[
1.784656267871679,
5.047770196396559,
3.091115330000001
],
[
0,
0,
6.18223066
]
] | [
19,
56,
65,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.400111 | 0 | 0.048373 | 216 | 216 | [
"Ba",
"Bi",
"K",
"O",
"Tb"
] |
mp-10910 | mp-10910 | Al2Ru | # generated using pymatgen
data_Al2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98116105
_cell_length_b 5.01550392
_cell_length_c 4.67476664
_cell_angle_alpha 76.13837153
_cell_angle_beta 54.50135445
_cell_angle_gamma 49.36027403
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | # generated using pymatgen
data_Al2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74013400
_cell_length_b 8.05884000
_cell_length_c 8.84037600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
1.5270073443841083,
1.5611475698177448,
1.3877812281212492
],
[
3.9728955578898897,
0.29325966966652156,
1.3877812273110592
],
[
2.1842229120063785,
1.220463289408654,
-1.1199707320964503
],
[
-0.2616653014994034,
2.488351189559878,
-1.1199707312862615
... | [
[
4.53862409702051,
0,
-1.119970732876334
],
[
-2.6160664865135357,
3.7088144789685313,
-1.119970730506377
],
[
0,
0,
5.01550392
]
] | [
13,
13,
13,
13,
44,
44
] | [
1,
1,
1
] | -0.71884 | 0.0964 | 0 | 70 | 70 | [
"Al",
"Ru"
] |
mvc-15177 | mvc-15177 | La2ZnSnO6 | # generated using pymatgen
data_La2ZnSnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70767077
_cell_length_b 5.70767077
_cell_length_c 5.70767047
_cell_angle_alpha 61.07514133
_cell_angle_beta 61.07514133
_cell_angle_gamma 61.07513952
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La2ZnSnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80017200
_cell_length_b 5.80017200
_cell_length_c 13.86620188
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.6508071136892224,
1.1769508616588922,
2.7983165968129047
],
[
4.97340685090751,
3.5458143050247304,
8.430522753500506
],
[
3.3121069822983658,
2.361382583341811,
5.6144196751567055
],
[
0,
0,
0
],
[
3.6965694545576193,
1.149228230130459,
... | [
[
4.995666038425415,
0,
2.760584440156706
],
[
1.628547926171317,
4.722765166683622,
2.760584440156706
],
[
0,
0,
5.70767047
]
] | [
57,
57,
30,
50,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.907802 | 2.9267 | 0.078413 | 148 | 148 | [
"La",
"O",
"Sn",
"Zn"
] |
mp-1113451 | mp-1113451 | Cs2ScAgBr6 | # generated using pymatgen
data_Cs2ScAgBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89415990
_cell_length_b 7.89415990
_cell_length_c 7.89415990
_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_Cs2ScAgBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.16402799
_cell_length_b 11.16402799
_cell_length_c 11.16402799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.278847671645472,
1.6113886419116927,
3.9470799500000027
],
[
6.836543014936423,
4.83416592573507,
11.841239850000001
],
[
0,
0,
0
],
[
4.557695343290948,
3.222777283823381,
7.894159900000002
],
[
3.3724484384867637,
4.898969531358191,
5... | [
[
6.8365430149364235,
0,
3.947079950000001
],
[
2.278847671645473,
6.445554567646759,
3.9470799500000004
],
[
0,
0,
7.894159899999999
]
] | [
55,
55,
21,
47,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.837872 | 2.888 | 0.018156 | 225 | 225 | [
"Ag",
"Br",
"Cs",
"Sc"
] |
mp-14696 | mp-14696 | La2B4Rh5 | # generated using pymatgen
data_La2B4Rh5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60835822
_cell_length_b 6.32954148
_cell_length_c 5.76491646
_cell_angle_alpha 77.80958746
_cell_angle_beta 54.40590362
_cell_angle_gamma 47.78450892
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La2B4Rh5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55162000
_cell_length_b 10.10527400
_cell_length_c 11.37681400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.2725675567238905,
1.6828661792019096e-15,
3.9034032837051886
],
[
0.7167155004454302,
5.609553930673032e-16,
4.8607920070611135
],
[
5.635914098859548,
3.4190082987889387,
7.4390683754100255
],
[
1.8480104874099728,
1.633628699589816,
2.542453820728478... | [
[
4.989283057169321,
0,
2.4346538129143087
],
[
2.4946415291002,
5.052636998378754,
1.2173269053722013
],
[
0,
0,
6.329541477851993
]
] | [
57,
57,
5,
5,
5,
5,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.685631 | 0 | 0 | 69 | 69 | [
"B",
"La",
"Rh"
] |
mp-18763 | mp-18763 | BaNd2NiO5 | # generated using pymatgen
data_BaNd2NiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86405804
_cell_length_b 5.98710184
_cell_length_c 6.89674298
_cell_angle_alpha 115.72239429
_cell_angle_beta 106.26778087
_cell_angle_gamma 89.99806691
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_BaNd2NiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86405804
_cell_length_b 5.98710184
_cell_length_c 11.81073104
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.475424151456098,
2.670145402379483,
8.7371912517671
],
[
0.49805645747616045,
4.257680351364204,
5.189985237594968
],
[
2.4527829928911276,
1.082594432522347,
5.387634115258199
],
[
0.000003709332875768608,
0,
6.896773881003815
],
[
1.854669388... | [
[
3.709332875768608,
0,
1.0824944125633305
],
[
-0.7584845728564114,
5.340290804758966,
2.5983424939520674
],
[
0,
0,
6.896779695289098
]
] | [
56,
60,
60,
28,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.010057 | 2.1883 | 0 | 71 | 71 | [
"Ba",
"Nd",
"Ni",
"O"
] |
mp-1227101 | mp-1227101 | CaTaAlO5 | # generated using pymatgen
data_CaTaAlO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64190458
_cell_length_b 5.64190458
_cell_length_c 7.45987922
_cell_angle_alpha 75.49629718
_cell_angle_beta 75.49629718
_cell_angle_gamma 106.04042960
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CaTaAlO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78758600
_cell_length_b 9.01404601
_cell_length_c 7.45987922
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.60375541
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.974354428897868,
1.6836364627289582,
4.341607513957717
],
[
0.49373042914675036,
3.3819589398260597,
0.6116679039577174
],
[
5.440494016657825,
0.0071596866163692935,
2.325521318487498
],
[
-1.961287780867679,
5.074679955132261,
-1.4044182915125025
]... | [
[
5.462105302406926,
0,
-1.412973090771057
],
[
-1.9757799903295195,
5.092237991727738,
-1.412973090771057
],
[
0,
0,
7.45987922
]
] | [
20,
20,
73,
73,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.484113 | 3.8749 | 0.001114 | 9 | 9 | [
"Al",
"Ca",
"O",
"Ta"
] |
mp-636773 | mp-636773 | Ce3(AlI)2 | # generated using pymatgen
data_Ce3(AlI)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.97708332
_cell_length_b 9.97708332
_cell_length_c 12.14969780
_cell_angle_alpha 59.17530316
_cell_angle_beta 59.17530316
_cell_angle_gamma 24.39944651
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ce3(AlI)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.50354000
_cell_length_b 4.21671600
_cell_length_c 12.14969780
_cell_angle_alpha 90.00000000
_cell_angle_beta 121.61792199
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.7921519329806626,
0.49835995489064744,
6.997625779187715
],
[
2.491633911668995,
3.5064645726894783,
9.310881132942892
],
[
1.4850753211904537,
2.9193256190274397,
3.420195667426327
],
[
4.148382278273887,
6.349728334970413,
11.844761902512936
],
[... | [
[
4.139775029934705,
0,
0.801845696646269
],
[
1.4936825695296365,
9.269053953997854,
3.3757581005727184
],
[
0,
0,
11.087353772720272
]
] | [
58,
58,
58,
58,
58,
58,
13,
13,
13,
13,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.792852 | 0 | 0.047186 | 12 | 12 | [
"Al",
"Ce",
"I"
] |
mp-1080747 | mp-1080747 | ScAlCO | # generated using pymatgen
data_ScAlCO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26319409
_cell_length_b 3.26319409
_cell_length_c 10.23639800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000173
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScAlCO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26319409
_cell_length_b 3.26319409
_cell_length_c 10.23639800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.824258235551053e-16,
1.8840060027010823,
2.004911148678
],
[
1.631597002335466,
0.9420030013505412,
7.123110148678001
],
[
0,
0,
4.9133482032239995
],
[
0,
0,
10.031547203224
],
[
1.631597002335466,
0.9420030013505412,
0.594591414228000... | [
[
3.263194004670931,
0,
9.243876282017421e-16
],
[
-1.6315970023354656,
2.8260090040516235,
1.99813009865753e-16
],
[
0,
0,
10.236398
]
] | [
21,
21,
13,
13,
6,
6,
8,
8
] | [
1,
1,
1
] | -1.883916 | 1.2548 | 0 | 186 | 186 | [
"Al",
"C",
"O",
"Sc"
] |
mp-1349 | mp-1349 | SrPt2 | # generated using pymatgen
data_SrPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58125746
_cell_length_b 5.58125746
_cell_length_c 5.58125746
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SrPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89309000
_cell_length_b 7.89309000
_cell_length_c 7.89309000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
3.2223404969476075,
2.2785388166836835,
5.581257460000001
],
[
1.6111702484738037,
1.1392694083418415,
2.79062873
],
[
3.222340496947607,
3.9874429291964444,
8.371886190000001
],
[
5.639095869658313,
3.9874429291964444,
6.976571825
],
[
5.6390958... | [
[
4.83351074542141,
0,
2.7906287300000003
],
[
1.6111702484738035,
4.557077633367364,
2.7906287300000003
],
[
0,
0,
5.58125746
]
] | [
38,
38,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.852446 | 0 | 0 | 227 | 227 | [
"Sr",
"Pt"
] |
mp-1205720 | mp-1205720 | HoMn2SiC | # generated using pymatgen
data_HoMn2SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60295595
_cell_length_b 5.60295595
_cell_length_c 6.99325700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 141.43416243
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_HoMn2SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70056200
_cell_length_b 10.57725401
_cell_length_c 6.99325700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-7.777219480915139e-16,
4.823122055510875,
5.244942750000001
],
[
1.8502810017748286,
0.46550494893097144,
1.7483142500000013
],
[
-3.29451875632535e-16,
1.7781739031954638,
6.562766085594
],
[
1.8502810017748281,
3.5104531012463815,
0.4304909144060011
... | [
[
3.7005620035496576,
0,
1.0482838987134363e-15
],
[
-1.8502810017748297,
5.288627004441846,
3.4308210349655586e-16
],
[
0,
0,
6.993257
]
] | [
67,
67,
25,
25,
25,
25,
14,
14,
6,
6
] | [
1,
1,
1
] | -0.505302 | 0 | 0 | 63 | 63 | [
"C",
"Ho",
"Mn",
"Si"
] |
mp-569696 | mp-569696 | La(AlGa)2 | # generated using pymatgen
data_La(AlGa)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36078419
_cell_length_b 6.36078419
_cell_length_c 6.36078419
_cell_angle_alpha 140.54238208
_cell_angle_beta 140.54238208
_cell_angle_gamma 57.03068746
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_La(AlGa)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29440200
_cell_length_b 4.29440200
_cell_length_c 11.17830600
_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
],
[
2.9017748915540933,
1.0021888214548382,
1.7307368340783038
],
[
0.6206754792357191,
3.006566464364515,
1.7307368341000409
],
[
2.1638447852265528,
2.4625823808341147,
-0.32696136546318405
],
[
1.3586055855632604,
1.54617290498523... | [
[
4.042324597713281,
0,
-1.4496552609325644
],
[
-0.5198742269234683,
4.008755285819354,
-1.4496552608890898
],
[
0,
0,
6.3607841899999995
]
] | [
57,
13,
13,
31,
31
] | [
1,
1,
1
] | -0.496764 | 0 | 0 | 139 | 139 | [
"Al",
"Ga",
"La"
] |
mp-32887 | mp-32887 | HfTe2 | # generated using pymatgen
data_HfTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01826066
_cell_length_b 4.01826066
_cell_length_c 7.62879400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001085
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HfTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01826066
_cell_length_b 4.01826066
_cell_length_c 7.62879400
_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
],
[
2.0091300005072523,
1.159972000273443,
5.888757634128001
],
[
-1.2589285170270436e-15,
2.3199440005468865,
1.7400363658719993
]
] | [
[
4.018260001014506,
0,
1.1382804168305347e-15
],
[
-2.009130000507255,
3.4799160008203294,
2.4604750277043654e-16
],
[
0,
0,
7.628794
]
] | [
72,
52,
52
] | [
1,
1,
1
] | -1.104068 | 0 | 0 | 164 | 164 | [
"Hf",
"Te"
] |
mp-865751 | mp-865751 | YbDyRh2 | # generated using pymatgen
data_YbDyRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78329595
_cell_length_b 4.78329595
_cell_length_c 4.78329595
_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_YbDyRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76460201
_cell_length_b 6.76460201
_cell_length_c 6.76460201
_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
],
[
2.7616372043461475,
1.9527723943702189,
4.78329595
],
[
4.142455806519221,
2.9291585915553293,
7.174943925000001
],
[
1.3808186021730733,
0.9763861971851094,
2.391647975
]
] | [
[
4.14245580651922,
0,
2.3916479750000006
],
[
1.3808186021730735,
3.9055447887404395,
2.3916479750000006
],
[
0,
0,
4.78329595
]
] | [
70,
66,
45,
45
] | [
1,
1,
1
] | -0.776364 | 0 | 0 | 225 | 225 | [
"Dy",
"Rh",
"Yb"
] |
mp-754050 | mp-754050 | Mn2O3F | # generated using pymatgen
data_Mn2O3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63231854
_cell_length_b 4.63231854
_cell_length_c 3.01198600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 94.25596117
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn2O3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30331672
_cell_length_b 6.78982316
_cell_length_c 3.01198600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.782285216443484e-16,
4.543816581859552,
-0.2622016643463509
],
[
1.5059929999999997,
2.365396328403465,
2.0843547496307675
],
[
1.5059929999999997,
3.7238704812348504,
0.621030016264356
],
[
-8.702980530980357e-17,
1.4213045813763954,
1.29401025093567... | [
[
3.011986,
0,
1.8443095069883198e-16
],
[
-2.8286553638226285e-16,
4.619544779428727,
-0.3437747618434709
],
[
0,
0,
4.63231854
]
] | [
25,
25,
8,
8,
8,
9
] | [
1,
1,
1
] | -2.039755 | 0 | 0.056698 | 38 | 38 | [
"F",
"Mn",
"O"
] |
mp-1102690 | mp-1102690 | MnNiP | # generated using pymatgen
data_MnNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84318300
_cell_length_b 3.43671100
_cell_length_c 6.75156900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MnNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43671100
_cell_length_b 5.84318300
_cell_length_c 6.75156900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
2.5775332499999997,
5.6598765061069995,
5.679662899284001
],
[
2.57753325,
2.7382850061069997,
4.447690600716
],
[
0.85917775,
0.18330649389300085,
1.0719061007160002
],
[
0.8591777499999997,
3.104897993893,
2.303878399284
],
[
2.5775332499999997... | [
[
3.436711,
0,
2.1043785628722496e-16
],
[
-3.5779176788911143e-16,
5.843183,
3.5779176788911143e-16
],
[
0,
0,
6.751569
]
] | [
25,
25,
25,
25,
28,
28,
28,
28,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.555231 | 0 | 0 | 62 | 62 | [
"Mn",
"Ni",
"P"
] |
mp-866177 | mp-866177 | YbAgPd2 | # generated using pymatgen
data_YbAgPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68272556
_cell_length_b 4.68272556
_cell_length_c 4.68272556
_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_YbAgPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62237400
_cell_length_b 6.62237400
_cell_length_c 6.62237400
_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
],
[
2.70357286260714,
1.911714704581436,
4.682725559999999
],
[
4.055359293910711,
2.867572056872154,
7.024088339999999
],
[
1.3517864313035701,
0.9558573522907171,
2.34136278
]
] | [
[
4.055359293910712,
0,
2.3413627799999994
],
[
1.35178643130357,
3.823429409162872,
2.3413627799999994
],
[
0,
0,
4.68272556
]
] | [
70,
47,
46,
46
] | [
1,
1,
1
] | -0.587361 | 0 | 0 | 225 | 225 | [
"Yb",
"Ag",
"Pd"
] |
mp-1213103 | mp-1213103 | Dy12Co5Bi | # generated using pymatgen
data_Dy12Co5Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.26948313
_cell_length_b 8.26948313
_cell_length_c 8.26948313
_cell_angle_alpha 110.85125796
_cell_angle_beta 110.55572323
_cell_angle_gamma 107.03397306
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Dy12Co5Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.38545800
_cell_length_b 9.42054800
_cell_length_c 9.83381200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.8772378510544785,
1.2398472523219377,
0.5404715738730823
],
[
0.8209191212960542,
5.562894218907906,
2.3630942891338775
],
[
-2.5005264383481296,
5.562901021649378,
0.07397491951126184
],
[
6.198683410698664,
1.2398404495804667,
2.8295909434956985
],... | [
[
7.727894969290733,
0,
-2.9434657424046535
],
[
-4.0297379969402,
6.802741471229844,
-2.422451524588385
],
[
0,
0,
8.26948313
]
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
27,
27,
27,
27,
27,
83
] | [
1,
1,
1
] | -0.277774 | 0 | 0 | 71 | 71 | [
"Bi",
"Co",
"Dy"
] |
mp-1223177 | mp-1223177 | La3Fe4AgO12 | # generated using pymatgen
data_La3Fe4AgO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90506800
_cell_length_b 5.54405100
_cell_length_c 5.56155762
_cell_angle_alpha 89.79208236
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_La3Fe4AgO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54405100
_cell_length_b 7.90506800
_cell_length_c 5.56155762
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.20791764
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.06611214348516573,
5.386716834670931,
3.326947005850905e-16
],
[
2.8251261852910234,
2.9622718615489667,
3.9525340000000004
],
[
5.5288143675268735,
0.16761868145702286,
3.9525340000000004
],
[
2.7807033192608164,
0.027879904779324324,
1.93230691685200... | [
[
5.544051,
0,
3.394752155729841e-16
],
[
0.0201819995644768,
5.561521001261584,
3.405471868803286e-16
],
[
0,
0,
7.905068
]
] | [
57,
57,
57,
26,
26,
26,
26,
47,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.33336 | 0 | 0.067076 | 6 | 6 | [
"Ag",
"Fe",
"La",
"O"
] |
mp-22056 | mp-22056 | YIn2Ni | # generated using pymatgen
data_YIn2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68359016
_cell_length_b 5.68359016
_cell_length_c 7.38187400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 135.17293241
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YIn2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33417800
_cell_length_b 10.50845800
_cell_length_c 7.38187400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.2367632402832845e-16,
0.7144700593045917,
1.8454685000000008
],
[
2.167088999401368,
4.539758939846702,
5.536405500000002
],
[
6.252520921139653e-16,
3.7485035779485103,
0.36228023029800094
],
[
2.1670889994013662,
1.505725421202783,
7.019593769702
]... | [
[
4.334177998802733,
0,
1.2277727020773482e-15
],
[
-2.167088999401366,
5.254228999151294,
3.4801952485546956e-16
],
[
0,
0,
7.381874
]
] | [
39,
39,
49,
49,
49,
49,
28,
28
] | [
1,
1,
1
] | -0.439503 | 0 | 0 | 63 | 63 | [
"Y",
"In",
"Ni"
] |
mp-1181237 | mp-1181237 | HfAlPt | # generated using pymatgen
data_HfAlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12705999
_cell_length_b 7.12705999
_cell_length_c 3.60991100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999989
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HfAlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12705999
_cell_length_b 7.12705999
_cell_length_c 3.60991100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.609911000000001,
3.700193522259954,
2.136307716658678
],
[
2.3630749199817042e-15,
6.172215012477154,
-0.7090854643748818
],
[
3.6099110000000008,
2.4720214902172,
5.699837714016599
],
[
1.8049555000000006,
1.5938572548869878,
0.9202139110788581
],
... | [
[
3.609911,
0,
2.2104329756784104e-16
],
[
2.3630749199817042e-15,
6.172215012477154,
-3.563530006849802
],
[
0,
0,
7.12705999
]
] | [
72,
72,
72,
13,
13,
13,
78,
78,
78
] | [
1,
1,
1
] | -1.037879 | 0 | 0.004638 | 189 | 189 | [
"Al",
"Hf",
"Pt"
] |
mp-1096880 | mp-1096880 | CaZnPb | # generated using pymatgen
data_CaZnPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81171215
_cell_length_b 4.81171215
_cell_length_c 7.69077700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000205
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaZnPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81171215
_cell_length_b 4.81171215
_cell_length_c 7.69077700
_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,
0.07838439918399898
],
[
0,
0,
3.9237728991839997
],
[
2.081084934680136e-16,
2.7780433337587334,
5.363932418650001
],
[
2.4058560004527707,
1.3890216668793665,
1.5185439186500012
],
[
2.081084934680136e-16,
2.7780433337587334,
2.24... | [
[
4.811712000905541,
0,
1.3630470752704967e-15
],
[
-2.405856000452772,
4.167065000638101,
2.9463239414579644e-16
],
[
0,
0,
7.690777
]
] | [
20,
20,
30,
30,
82,
82
] | [
1,
1,
1
] | -0.377031 | 0 | 0.000454 | 186 | 186 | [
"Ca",
"Pb",
"Zn"
] |
mp-1206737 | mp-1206737 | NaSr2ReO6 | # generated using pymatgen
data_NaSr2ReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80917212
_cell_length_b 5.80917212
_cell_length_c 5.80917212
_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_NaSr2ReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.21541000
_cell_length_b 8.21541000
_cell_length_c 8.21541000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.353927087250871,
2.371584587000334,
5.809172120000001
],
[
5.030890630876304,
3.557376880500502,
8.713758180000001
],
[
1.6769635436254366,
1.185792293500167,
2.904586060000002
],
[
0,
0,
0
],
[
2.4504663320497544,
3.6492710400775903,
4... | [
[
5.0308906308763035,
0,
2.9045860600000006
],
[
1.6769635436254346,
4.74316917400067,
2.9045860600000006
],
[
0,
0,
5.80917212
]
] | [
11,
38,
38,
75,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.63565 | 1.802 | 0.044891 | 225 | 225 | [
"Na",
"O",
"Re",
"Sr"
] |
mp-510294 | mp-510294 | Sr2CuWO6 | # generated using pymatgen
data_Sr2CuWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82365161
_cell_length_b 5.82365161
_cell_length_c 5.82365161
_cell_angle_alpha 124.13580565
_cell_angle_beta 124.13580565
_cell_angle_gamma 82.97440470
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sr2CuWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45588600
_cell_length_b 5.45588600
_cell_length_c 8.72503800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.18882901607263874,
3.4694472794573645,
0.35615334524429043
],
[
3.2764720688809694,
1.1564824264857885,
0.3561533449865377
],
[
1.7326505424768044,
2.3129648529715765,
-2.555672459884586
],
[
0,
0,
0
],
[
0.3558194292133174,
3.7311176192037... | [
[
4.820293595285135,
0,
-2.5556724601423393
],
[
-1.3549925103315268,
4.625929705943153,
-2.5556724596268325
],
[
0,
0,
5.82365161
]
] | [
38,
38,
29,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.473519 | 0 | 0.039909 | 87 | 87 | [
"Cu",
"O",
"Sr",
"W"
] |
mp-1228944 | mp-1228944 | CsRbMnF6 | # generated using pymatgen
data_CsRbMnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31211030
_cell_length_b 6.31211030
_cell_length_c 6.31211030
_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_CsRbMnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.92667199
_cell_length_b 8.92667199
_cell_length_c 8.92667199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8221492904298047,
1.2884541195971697,
3.15605515
],
[
5.466447871289415,
3.8653623587915114,
9.468165449999999
],
[
0,
0,
0
],
[
5.778217614881956,
4.085816858654586,
6.3121103
],
[
2.577339063848437,
4.085816858654587,
8.1601383930825
... | [
[
5.466447871289415,
0,
3.1560551499999994
],
[
1.8221492904298044,
5.1538164783886815,
3.1560551500000003
],
[
0,
0,
6.312110299999999
]
] | [
55,
37,
25,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.902868 | 3.4245 | 0.005094 | 216 | 216 | [
"Cs",
"F",
"Mn",
"Rb"
] |
mp-1079831 | mp-1079831 | HfReSi | # generated using pymatgen
data_HfReSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96676434
_cell_length_b 6.96676434
_cell_length_c 3.40514800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000324
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HfReSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96676434
_cell_length_b 6.96676434
_cell_length_c 3.40514800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7025740000000014,
3.5922952733360076,
4.892751832357176
],
[
1.702574000000001,
2.4410994303028914,
1.4093695972585831
],
[
1.702574,
4.5191599786894313e-17,
4.14802542156468
],
[
3.4051480000000005,
1.5444645766057086,
-0.8916969808322043
],
[
... | [
[
3.405148,
0,
2.0850517994115057e-16
],
[
2.309926611062352e-15,
6.033394703638898,
-3.4833818288195597
],
[
0,
0,
6.966764339999999
]
] | [
72,
72,
72,
75,
75,
75,
14,
14,
14
] | [
1,
1,
1
] | -0.766633 | 0 | 0 | 189 | 189 | [
"Hf",
"Re",
"Si"
] |
mp-861598 | mp-861598 | Ho2ZnOs | # generated using pymatgen
data_Ho2ZnOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88622100
_cell_length_b 4.88622100
_cell_length_c 4.88622170
_cell_angle_alpha 59.99999521
_cell_angle_beta 60.00000479
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ho2ZnOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91016034
_cell_length_b 6.91016034
_cell_length_c 6.91016034
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.23159121139612,
2.9921874837786033,
7.329330969350281
],
[
1.4105304037987072,
0.9973958279262025,
2.4431103231167617
],
[
0,
0,
0
],
[
2.8210608075974135,
1.9947916558524028,
4.886220646233522
]
] | [
[
4.231591514505004,
0,
2.443110500000001
],
[
1.410530100689823,
3.9895833117048047,
2.44310979246704
],
[
0,
0,
4.886221000000001
]
] | [
67,
67,
30,
76
] | [
1,
1,
1
] | -0.307751 | 0 | 0.022402 | 225 | 225 | [
"Ho",
"Os",
"Zn"
] |
mp-1223275 | mp-1223275 | La2FeSn4 | # generated using pymatgen
data_La2FeSn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.95053482
_cell_length_b 8.95053482
_cell_length_c 4.66849000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 149.61022031
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La2FeSn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69192600
_cell_length_b 17.27524601
_cell_length_c 4.66849000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.3342450000000006,
2.7353244213174372,
1.1206816210524035
],
[
2.892402412276588e-16,
1.7986205298819693,
6.622357666458128
],
[
2.3342450000000006,
3.630276586663951,
4.415814326829264
],
[
2.334245,
1.1041907527336394,
4.065530207796333
],
[
5... | [
[
4.66849,
0,
2.8586256676757135e-16
],
[
7.281411602509845e-16,
4.527895682567497,
-1.2297683909581887
],
[
0,
0,
8.95053482
]
] | [
57,
57,
26,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.533906 | 0 | 0.053998 | 38 | 38 | [
"Fe",
"La",
"Sn"
] |
mp-865232 | mp-865232 | TlPd2Au | # generated using pymatgen
data_TlPd2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66017734
_cell_length_b 4.66017734
_cell_length_c 4.66017734
_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_TlPd2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59048600
_cell_length_b 6.59048600
_cell_length_c 6.59048600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
4.035831962580591,
2.8537641484701477,
6.99026601
],
[
1.3452773208601985,
0.9512547161567153,
2.33008867
],
[
2.6905546417203947,
1.902509432313431,
4.660177339999999
]
] | [
[
4.035831962580591,
0,
2.3300886700000003
],
[
1.3452773208601971,
3.805018864626865,
2.3300886700000003
],
[
0,
0,
4.66017734
]
] | [
81,
46,
46,
79
] | [
1,
1,
1
] | -0.170441 | 0 | 0.000214 | 225 | 225 | [
"Tl",
"Pd",
"Au"
] |
mp-1205486 | mp-1205486 | Pr3(AgGe)4 | # generated using pymatgen
data_Pr3(AgGe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49119600
_cell_length_b 7.24074800
_cell_length_c 8.58246096
_cell_angle_alpha 114.95043105
_cell_angle_beta 105.16796973
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Pr3(AgGe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49119600
_cell_length_b 7.24074800
_cell_length_c 14.90084801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.03416482718128358,
4.088626325898812,
0.12602586319973164
],
[
3.472543840070899,
2.4239369912705238,
4.226921355339519
],
[
0,
0,
0
],
[
2.0913173960998037,
6.343940027761187,
-0.8681006797234997
],
[
1.4153912711523784,
0.168623289408149,... | [
[
4.3347358287432805,
0,
-1.1751199110836774
],
[
-0.8280271614910976,
6.5125633171693345,
-3.0543938284375445
],
[
0,
0,
8.582460958060473
]
] | [
59,
59,
59,
47,
47,
47,
47,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.551954 | 0 | 0 | 71 | 71 | [
"Ag",
"Ge",
"Pr"
] |
mp-1094473 | mp-1094473 | Mg5Zn | # generated using pymatgen
data_Mg5Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34742174
_cell_length_b 5.34742174
_cell_length_c 5.13484300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999682
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg5Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34742174
_cell_length_b 5.34742174
_cell_length_c 5.13484300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.567421500000002,
4.631003219984061,
0.9198525358438362
],
[
2.5674215000000005,
1.5188856980968128,
0.8769289542639522
],
[
2.5674215000000014,
3.1121175218872486,
-1.7967820041627554
],
[
5.134843000000001,
1.5436677399946872,
2.6737107843241725
],
... | [
[
5.134843,
0,
3.1441845220370963e-16
],
[
1.7730113972660889e-15,
4.631003219984061,
-2.6737111270274836
],
[
0,
0,
5.34742174
]
] | [
12,
12,
12,
12,
12,
30
] | [
1,
1,
1
] | 0.000059 | 0 | 0.053832 | 189 | 189 | [
"Mg",
"Zn"
] |
mp-1176564 | mp-1176564 | LiTmO2 | # generated using pymatgen
data_LiTmO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14683100
_cell_length_b 6.08292300
_cell_length_c 6.14190565
_cell_angle_alpha 61.28533738
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiTmO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08292300
_cell_length_b 6.14683100
_cell_length_c 6.14190565
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.71466262
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.09764773642428094,
2.9766910947656875,
5.21896686055
],
[
1.5589762673929102,
5.103199899348675,
2.1455513605500003
],
[
1.5730807351518836,
0.2833940967275668,
4.00127963945
],
[
3.034409266120513,
2.4099029013105535,
0.9278641394500006
],
[
-... | [
[
6.082922999999999,
0,
3.724716090704907e-16
],
[
-2.9508659974552054,
5.3865939960762415,
3.760832547468772e-16
],
[
0,
0,
6.146831
]
] | [
3,
3,
3,
3,
69,
69,
69,
69,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.349169 | 4.1811 | 0.001569 | 14 | 14 | [
"Li",
"O",
"Tm"
] |
mp-1114693 | mp-1114693 | Rb3ScF6 | # generated using pymatgen
data_Rb3ScF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65130236
_cell_length_b 6.65130236
_cell_length_c 6.65130236
_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_Rb3ScF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.40636200
_cell_length_b 9.40636200
_cell_length_c 9.40636200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9200656040037944,
1.3576914089141303,
3.325651180000001
],
[
5.760196812011389,
4.073074226742386,
9.97695354
],
[
3.840131208007593,
2.715382817828257,
6.651302360000001
],
[
0,
0,
0
],
[
2.751311925682745,
4.255205813865399,
4.7654120... | [
[
5.760196812011389,
0,
3.325651180000001
],
[
1.9200656040037964,
5.430765635656514,
3.3256511800000004
],
[
0,
0,
6.65130236
]
] | [
37,
37,
37,
21,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.526608 | 6.2281 | 0.019973 | 225 | 225 | [
"F",
"Rb",
"Sc"
] |
mp-1206465 | mp-1206465 | Ce2In8Rh | # generated using pymatgen
data_Ce2In8Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69737700
_cell_length_b 4.69737700
_cell_length_c 12.23286500
_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_Ce2In8Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69737700
_cell_length_b 4.69737700
_cell_length_c 12.23286500
_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,
3.7456543315400004
],
[
0,
0,
8.48721066846
],
[
-1.4381569268595993e-16,
2.3486885,
1.4856814542500003
],
[
-1.4381569268595993e-16,
2.3486885,
10.747183545750001
],
[
2.3486885,
0,
1.4856814542500003
],
[
2.3486885,
0,... | [
[
4.697377,
0,
2.8763138537191986e-16
],
[
-2.8763138537191986e-16,
4.697377,
2.8763138537191986e-16
],
[
0,
0,
12.232865
]
] | [
58,
58,
49,
49,
49,
49,
49,
49,
49,
49,
45
] | [
1,
1,
1
] | -0.418692 | 0 | 0 | 123 | 123 | [
"Ce",
"In",
"Rh"
] |
mp-1217833 | mp-1217833 | TaTl6VS8 | # generated using pymatgen
data_TaTl6VS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75643900
_cell_length_b 7.75643900
_cell_length_c 7.75643900
_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_TaTl6VS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75643900
_cell_length_b 7.75643900
_cell_length_c 7.75643900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
3.8782195
],
[
3.8782194999999997,
3.8782195,
4.749449097065848e-16
],
[
3.8782195,
0,
3.8782195000000006
],
[
-2.374724548532924e-16,
3.8782195,
2.374724548532924e-16
],
[
-2.374724548532924e-16,
3.8782195,... | [
[
7.756439,
0,
4.749449097065848e-16
],
[
-4.749449097065848e-16,
7.756439,
4.749449097065848e-16
],
[
0,
0,
7.756439
]
] | [
73,
81,
81,
81,
81,
81,
81,
23,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.8955 | 2.1212 | 0.002096 | 215 | 215 | [
"S",
"Ta",
"Tl",
"V"
] |
mp-504741 | mp-504741 | Hf(FeSi)2 | # generated using pymatgen
data_Hf(FeSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02370100
_cell_length_b 7.02671200
_cell_length_c 7.43028900
_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_Hf(FeSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02370100
_cell_length_b 7.02671200
_cell_length_c 7.43028900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.7677757499999998,
6.371161930672,
1.8481283526810006
],
[
1.25592525,
0.655550069328,
5.582160647319
],
[
3.76777575,
2.857805930672,
5.582160647319001
],
[
1.2559252499999998,
4.168906069328,
1.8481283526810004
],
[
3.7677757499999998,
3.6... | [
[
5.023701,
0,
3.0761296747616786e-16
],
[
-4.3026201796651483e-16,
7.026712,
4.3026201796651483e-16
],
[
0,
0,
7.430289
]
] | [
72,
72,
72,
72,
26,
26,
26,
26,
26,
26,
26,
26,
14,
14,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.630331 | 0 | 0.008262 | 57 | 57 | [
"Hf",
"Fe",
"Si"
] |
mp-19803 | mp-19803 | CdIn2O4 | # generated using pymatgen
data_CdIn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59779276
_cell_length_b 6.59779276
_cell_length_c 6.59779276
_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_CdIn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.33068800
_cell_length_b 9.33068800
_cell_length_c 9.33068800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.8092374260433632,
2.693537615104852,
6.597792759999999
],
[
1.9046187130216827,
1.3467688075524271,
3.298896379999999
],
[
5.713856139065046,
2.0201532113286396,
9.89668914
],
[
6.666165495575887,
4.713690826433491,
11.546137329999999
],
[
6.66... | [
[
5.713856139065047,
0,
3.2988963799999995
],
[
1.9046187130216818,
5.387075230209704,
3.2988963800000004
],
[
0,
0,
6.59779276
]
] | [
48,
48,
49,
49,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.849454 | 1.3263 | 0 | 227 | 227 | [
"Cd",
"In",
"O"
] |
mp-1173688 | mp-1173688 | Na2MoO4 | # generated using pymatgen
data_Na2MoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88169700
_cell_length_b 6.11419373
_cell_length_c 7.37182800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.74988762
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na2MoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88169700
_cell_length_b 10.72096600
_cell_length_c 7.37182800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.17729459110859935,
3.678894123009033,
5.5288710000000005
],
[
0.17980347728999999,
0,
1.1009787646938115e-17
],
[
0.17980347728999999,
0,
3.685914
],
[
2.763559604690393,
1.6815888778536128,
1.8429570000000004
],
[
0.14095518045931274,
3.3... | [
[
5.881697,
0,
3.601500702302295e-16
],
[
-2.9408480010762066,
5.360483000862645,
3.7438638904056584e-16
],
[
0,
0,
7.371828
]
] | [
11,
11,
11,
11,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.106548 | 4.2432 | 0.048644 | 40 | 40 | [
"Mo",
"Na",
"O"
] |
mp-1103057 | mp-1103057 | GePd5 | # generated using pymatgen
data_GePd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82308757
_cell_length_b 4.82308757
_cell_length_c 8.53405005
_cell_angle_alpha 94.58439429
_cell_angle_beta 94.58439429
_cell_angle_gamma 108.91725454
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GePd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60723160
_cell_length_b 7.84905399
_cell_length_c 8.53405005
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.90320382
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | [
[
0.8648720355223773,
0.9112883478076381,
5.871498182123027
],
[
2.6364589308511084,
3.414952218798911,
1.891557902025054
],
[
3.743862520656479,
0.7527385654126216,
3.88152804207404
],
[
-0.24727291374335886,
3.5768569764297613,
3.88152804207404
],
[
... | [
[
4.807656995256992,
0,
-0.38549698292595963
],
[
-1.5995855187495878,
4.5337503186931345,
-0.38549698292595963
],
[
0,
0,
8.53405005
]
] | [
32,
32,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.318895 | 0 | 0 | 12 | 12 | [
"Ge",
"Pd"
] |
mp-636813 | mp-636813 | Pb3O4 | # generated using pymatgen
data_Pb3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49728200
_cell_length_b 6.90937400
_cell_length_c 10.12499700
_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_Pb3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49728200
_cell_length_b 6.90937400
_cell_length_c 10.12499700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.0401879578551912e-16,
3.331879786524,
3.1085462039490004
],
[
-7.519773044779455e-18,
0.122807213476,
8.171044703949
],
[
1.7486409999999997,
3.454687,
3.1861194900568994e-16
],
[
-4.1555736461581776e-16,
6.786566786524,
1.9539522960510003
],
[
... | [
[
3.497282,
0,
2.1414676035078266e-16
],
[
-4.230771376605972e-16,
6.909374,
4.230771376605972e-16
],
[
0,
0,
10.124997
]
] | [
82,
82,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.408879 | 1.4802 | 0.038102 | 55 | 55 | [
"O",
"Pb"
] |
mp-3535 | mp-3535 | RbCeS2 | # generated using pymatgen
data_RbCeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06683694
_cell_length_b 8.06683694
_cell_length_c 8.06683691
_cell_angle_alpha 30.55897803
_cell_angle_beta 30.55897803
_cell_angle_gamma 30.55897391
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbCeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25167028
_cell_length_b 4.25167028
_cell_length_c 23.05286576
_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
],
[
2.999515410901259,
1.817983784776153,
5.15385154570752
],
[
4.607825579072405,
2.7927685103352786,
7.333417550454634
],
[
1.391205242730113,
0.8431990592170275,
2.974285540960405
]
] | [
[
4.101381742275086,
0,
1.12043309070752
],
[
1.8976490795274321,
3.6359675695523066,
1.12043309070752
],
[
0,
0,
8.06683691
]
] | [
37,
58,
16,
16
] | [
1,
1,
1
] | -2.029356 | 0.0822 | 0 | 166 | 166 | [
"Ce",
"Rb",
"S"
] |
mp-1225894 | mp-1225894 | CsLiMnS2 | # generated using pymatgen
data_CsLiMnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65534826
_cell_length_b 7.65534826
_cell_length_c 7.65534826
_cell_angle_alpha 148.43948249
_cell_angle_beta 148.43948249
_cell_angle_gamma 45.23701790
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CsLiMnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16372400
_cell_length_b 4.16372400
_cell_length_c 14.13309000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
0.7617055836801018,
2.99550179666046,
2.6953548056365033
],
[
2.9251022141175826,
0.9985005988868202,
2.695354805198215
],
[
2.429023823116623,
2.6314165262871616,
0.9399425997364874
],
[
1.2577839746810628,
1.3625858692601194,
... | [
[
4.006800529336323,
0,
-1.1323193250209294
],
[
-0.3199927315386387,
3.99400239554728,
-1.132319324144353
],
[
0,
0,
7.65534826
]
] | [
55,
3,
25,
16,
16
] | [
1,
1,
1
] | -1.251529 | 0.8093 | 0 | 119 | 119 | [
"Cs",
"Li",
"Mn",
"S"
] |
mp-1222613 | mp-1222613 | Li2MgTl | # generated using pymatgen
data_Li2MgTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84505748
_cell_length_b 4.84505748
_cell_length_c 4.84505748
_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_Li2MgTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85194600
_cell_length_b 6.85194600
_cell_length_c 6.85194600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7972952403172098,
1.9779864334091517,
4.84505748
],
[
1.3986476201586049,
0.9889932167045763,
2.4225287400000006
],
[
4.195942860475815,
2.9669796501137276,
7.26758622
],
[
0,
0,
0
]
] | [
[
4.195942860475815,
0,
2.4225287400000006
],
[
1.3986476201586047,
3.9559728668183034,
2.42252874
],
[
0,
0,
4.8450574799999995
]
] | [
3,
3,
12,
81
] | [
1,
1,
1
] | -0.212669 | 0 | 0 | 216 | 216 | [
"Li",
"Mg",
"Tl"
] |
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