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-1227072 | mp-1227072 | CaGa3Pt | # generated using pymatgen
data_CaGa3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31715380
_cell_length_b 6.31715380
_cell_length_c 6.31715380
_cell_angle_alpha 140.83978234
_cell_angle_beta 140.83978234
_cell_angle_gamma 56.58040105
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CaGa3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23406600
_cell_length_b 4.23406600
_cell_length_c 11.12524601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.0012195819102158658,
0.0013850096427839467,
0.0034287501869825912
],
[
2.882663904650186,
1.0085086214895587,
1.7872091125773113
],
[
0.6356974945723349,
2.9870938254666255,
1.7872091125614509
],
[
2.1148700214658454,
2.401737307210826,
-0.371377693611... | [
[
3.989226281814802,
0,
-1.418939247151866
],
[
-0.5047065383408997,
3.9571704079541328,
-1.4189392471835862
],
[
0,
0,
6.3171538
]
] | [
20,
31,
31,
31,
78
] | [
1,
1,
1
] | -0.654772 | 0 | 0 | 107 | 107 | [
"Ca",
"Ga",
"Pt"
] |
mp-1220011 | mp-1220011 | PNO | # generated using pymatgen
data_PNO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10074489
_cell_length_b 7.10074489
_cell_length_c 8.64067673
_cell_angle_alpha 54.88974927
_cell_angle_beta 54.88974927
_cell_angle_gamma 39.69423736
_symmetry_Int_Tables_number 1
_chemical_formula_structural PNO... | # generated using pymatgen
data_PNO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.35794800
_cell_length_b 4.82157000
_cell_length_c 8.64067673
_cell_angle_alpha 90.00000000
_cell_angle_beta 127.69600702
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
1.5105838618828145,
4.369915884037846,
6.3897948573593855
],
[
3.408656397066339,
5.465712695005511,
8.529178024192392
],
[
4.803873973697986,
2.193681178043146,
4.613283403564378
],
[
3.0605113566071758,
1.0978843670754825,
2.527349781904576
],
[
... | [
[
4.557261638173542,
0,
1.5744534338753193
],
[
1.8424861426272086,
6.544063033924728,
2.0496491931810406
],
[
0,
0,
7.382732557859495
]
] | [
15,
15,
15,
15,
15,
15,
7,
7,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.449076 | 4.7263 | 0.032022 | 9 | 9 | [
"N",
"O",
"P"
] |
mp-642648 | mp-642648 | KP(HO)2 | # generated using pymatgen
data_KP(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25589023
_cell_length_b 5.25589023
_cell_length_c 7.28888936
_cell_angle_alpha 72.49110790
_cell_angle_beta 72.49110790
_cell_angle_gamma 90.29868343
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KP(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41355200
_cell_length_b 7.45230000
_cell_length_c 7.28888936
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.25102250
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4500741743626437,
3.205172081148418,
0.24096774282612454
],
[
3.0347446800660745,
1.7793728973257525,
3.8854124228261244
],
[
4.00303440122213,
0.9081591723531021,
0.24096774282612432
],
[
0.48178445320658847,
4.07638580612107,
3.885412422826125
],
... | [
[
5.012386258931562,
0,
-1.5812545971738754
],
[
-0.5275674045028436,
4.984544978474171,
-1.5812545971738754
],
[
0,
0,
7.28888936
]
] | [
19,
19,
15,
15,
1,
1,
1,
1,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.626833 | 5.1394 | 0 | 15 | 15 | [
"H",
"K",
"O",
"P"
] |
mp-972422 | mp-972422 | U3Ge | # generated using pymatgen
data_U3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29670400
_cell_length_b 4.29670400
_cell_length_c 4.29670400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U3... | # generated using pymatgen
data_U3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29670400
_cell_length_b 4.29670400
_cell_length_c 4.29670400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U3... | [
[
-1.3154862001209074e-16,
2.148352,
2.148352
],
[
2.148352,
0,
2.148352
],
[
2.148352,
2.148352,
2.630972400241815e-16
],
[
0,
0,
0
]
] | [
[
4.296704,
0,
2.630972400241815e-16
],
[
-2.630972400241815e-16,
4.296704,
2.630972400241815e-16
],
[
0,
0,
4.296704
]
] | [
92,
92,
92,
32
] | [
1,
1,
1
] | -0.162574 | 0 | 0 | 221 | 221 | [
"Ge",
"U"
] |
mp-1215555 | mp-1215555 | Zn2Si2As3P | # generated using pymatgen
data_Zn2Si2As3P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60204610
_cell_length_b 5.62000000
_cell_length_c 6.73706896
_cell_angle_alpha 65.34866114
_cell_angle_beta 65.73683843
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Zn2Si2As3P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.24614195
_cell_length_b 5.62000000
_cell_length_c 5.60204610
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.88071982
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.508730472397333,
1.2735907363387169,
1.029252978361197
],
[
0.04115899444760824,
0.05316664381923649,
-0.009583600171410321
],
[
0.5192111632947735,
3.698112628929382,
1.0093198483048094
],
[
2.005591592982386,
2.4770388828995604,
-2.263863390093706
... | [
[
5.107204327405826,
0,
-2.3020391970278022
],
[
-1.0565769293707474,
4.997334694918335,
-2.344075753743246
],
[
0,
0,
6.737068960098387
]
] | [
30,
30,
14,
14,
33,
33,
33,
15
] | [
1,
1,
1
] | -0.221194 | 1.1823 | 0.004762 | 5 | 5 | [
"As",
"P",
"Si",
"Zn"
] |
mp-1217471 | mp-1217471 | TbPaO4 | # generated using pymatgen
data_TbPaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81624200
_cell_length_b 3.81624200
_cell_length_c 5.41575500
_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_TbPaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81624200
_cell_length_b 3.81624200
_cell_length_c 5.41575500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.9081209999999997,
1.908121,
2.7078775000000004
],
[
1.908121,
0,
4.000991905595
],
[
-1.1683871375179234e-16,
1.908121,
1.414763094405
],
[
1.908121,
0,
1.414763094405
],
[
-1.1683871375179234e-16,
1.908121,
... | [
[
3.816242,
0,
2.336774275035847e-16
],
[
-2.336774275035847e-16,
3.816242,
2.336774275035847e-16
],
[
0,
0,
5.415755
]
] | [
65,
91,
8,
8,
8,
8
] | [
1,
1,
1
] | -4.183656 | 2.6289 | 0.001828 | 123 | 123 | [
"O",
"Pa",
"Tb"
] |
mp-866081 | mp-866081 | MgSc2Os | # generated using pymatgen
data_MgSc2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72350441
_cell_length_b 4.72350441
_cell_length_c 4.72350441
_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_MgSc2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68004400
_cell_length_b 6.68004400
_cell_length_c 6.68004400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7271165426318844,
1.928362600381018,
4.723504409999999
],
[
4.090674813947826,
2.892543900571526,
7.085256615
],
[
1.363558271315942,
0.9641813001905083,
2.3617522049999984
],
[
0,
0,
0
]
] | [
[
4.090674813947827,
0,
2.3617522049999997
],
[
1.363558271315941,
3.856725200762035,
2.361752205
],
[
0,
0,
4.723504409999999
]
] | [
12,
21,
21,
76
] | [
1,
1,
1
] | -0.279017 | 0 | 0.006196 | 225 | 225 | [
"Mg",
"Sc",
"Os"
] |
mp-996961 | mp-996961 | LiAuO2 | # generated using pymatgen
data_LiAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85106860
_cell_length_b 5.85106860
_cell_length_c 5.40146728
_cell_angle_alpha 67.22272019
_cell_angle_beta 67.22272019
_cell_angle_gamma 40.80624853
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.96798000
_cell_length_b 4.07963600
_cell_length_c 5.40146728
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.39748339
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2290565844296772,
1.2297815000312118,
-1.0522831957966186
],
[
1.8168032637610583,
3.6893445000936347,
-2.46115042829295
],
[
1.1340139500568496,
4.919126000124846,
0.12322846348658922
],
[
-0.3889159740385186,
2.459563000062423,
1.8799452755313735
]... | [
[
3.8236917962677732,
0,
-1.4222555751523158
],
[
-0.7778319480770371,
4.919126000124846,
-2.0911780489372527
],
[
0,
0,
5.8510686
]
] | [
3,
3,
79,
79,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.203051 | 1.1962 | 0.034068 | 15 | 15 | [
"Li",
"Au",
"O"
] |
mp-32669 | mp-32669 | Ag2S | # generated using pymatgen
data_Ag2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26464057
_cell_length_b 4.26464057
_cell_length_c 7.58942200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.82896842
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | # generated using pymatgen
data_Ag2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78006200
_cell_length_b 7.06396801
_cell_length_c 7.58942200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag... | [
[
1.377723346303342,
1.953525740478933,
2.343492082848
],
[
1.3011651076132544,
2.005331344290222,
6.138203082847999
],
[
3.64452819723859,
0.41961905670010663,
0.49066372172200035
],
[
-0.9656397433219935,
3.5392380280690494,
4.285374721722
],
[
2... | [
[
4.26464057,
0,
2.611339211782222e-16
],
[
-1.5857521160834036,
3.9588570847691553,
2.611339211782222e-16
],
[
0,
0,
7.589422
]
] | [
47,
47,
47,
47,
16,
16
] | [
1,
1,
1
] | -0.217614 | 1.3544 | 0.005067 | 36 | 36 | [
"Ag",
"S"
] |
mp-1220033 | mp-1220033 | Pr2UTe5 | # generated using pymatgen
data_Pr2UTe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.86548796
_cell_length_b 9.86548796
_cell_length_c 8.90381916
_cell_angle_alpha 89.14565062
_cell_angle_beta 89.14565062
_cell_angle_gamma 37.07747628
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pr2UTe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.70711400
_cell_length_b 6.27338000
_cell_length_c 8.90381916
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.90111266
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.450385849753185,
2.3707581926116803,
3.400624358364393
],
[
2.419629130264312,
2.331710871462302,
7.326783386610251
],
[
1.455872580059597,
6.531959807702559,
4.336523943964551
],
[
3.4164803867346087,
6.571007128851937,
0.43388916358636825
],
[
... | [
[
5.947847449030058,
0,
-1.9945945283766495
],
[
-0.04452130800964824,
8.90271800031424,
-0.13276179419191952
],
[
0,
0,
9.865487960000001
]
] | [
59,
59,
59,
59,
92,
92,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.384245 | 0 | 0.045195 | 5 | 5 | [
"Pr",
"Te",
"U"
] |
mp-1147664 | mp-1147664 | K2Zn3S4 | # generated using pymatgen
data_K2Zn3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.14667974
_cell_length_b 9.14667974
_cell_length_c 9.14667974
_cell_angle_alpha 143.15318681
_cell_angle_beta 105.95409720
_cell_angle_gamma 85.69252498
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_K2Zn3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78137200
_cell_length_b 11.01507000
_cell_length_c 13.41234400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.828729219381175,
5.291310737444915,
5.508640408554073
],
[
4.865698192731456,
3.2210117585491957,
7.979286526576352
],
[
1.555829337868866,
1.03514948944786,
8.768885109804913
],
[
6.138598074243765,
7.477173006546253,
4.719041825325513
],
[
1.... | [
[
5.48505924280468,
0,
1.8271254242724235
],
[
2.2093681693079503,
8.512322495994113,
2.514121771666575
],
[
0,
0,
9.146679739191427
]
] | [
19,
19,
19,
19,
30,
30,
30,
30,
30,
30,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.178432 | 2.5684 | 0 | 72 | 72 | [
"K",
"S",
"Zn"
] |
mp-1018140 | mp-1018140 | MgNi | # generated using pymatgen
data_MgNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98487200
_cell_length_b 2.98487200
_cell_length_c 3.16004300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | # generated using pymatgen
data_MgNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98487200
_cell_length_b 2.98487200
_cell_length_c 3.16004300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | [
[
0,
0,
0
],
[
1.492436,
1.492436,
1.5800215000000002
]
] | [
[
2.984872,
0,
1.8277069703322793e-16
],
[
-1.8277069703322793e-16,
2.984872,
1.8277069703322793e-16
],
[
0,
0,
3.160043
]
] | [
12,
28
] | [
1,
1,
1
] | -0.151182 | 0 | 0.045671 | 123 | 123 | [
"Mg",
"Ni"
] |
mp-1223261 | mp-1223261 | La2AlGe3 | # generated using pymatgen
data_La2AlGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.10589156
_cell_length_b 8.10589156
_cell_length_c 8.10589156
_cell_angle_alpha 149.03889369
_cell_angle_beta 148.09170698
_cell_angle_gamma 45.05627630
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_La2AlGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32710800
_cell_length_b 4.45610000
_cell_length_c 14.97468601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.4496336442992364,
1.616175481122502,
5.234107985662178
],
[
2.552044911541549,
0.520631742026691,
1.1086287449813024
],
[
0.627659212882151,
3.0243741726241735,
2.266252657993325
],
[
3.6743722690984226,
4.096504239665331,
5.1609509361126165
],
[
... | [
[
4.170125289717176,
0,
-1.1549539937043234
],
[
-0.33923031368816,
4.2710091307286415,
-1.224839185168485
],
[
0,
0,
8.10589156
]
] | [
57,
57,
13,
32,
32,
32
] | [
1,
1,
1
] | -0.682952 | 0 | 0.025504 | 44 | 44 | [
"Al",
"Ge",
"La"
] |
mp-1226938 | mp-1226938 | Ce2In2PdRh | # generated using pymatgen
data_Ce2In2PdRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09667000
_cell_length_b 7.68478800
_cell_length_c 13.13872024
_cell_angle_alpha 89.98915024
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ce2In2PdRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68478800
_cell_length_b 4.09667000
_cell_length_c 13.13872024
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.01084976
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.048335,
3.1323810109423844,
0.017226780138480842
],
[
2.0483349999999994,
6.992250149649365,
6.490735088057853
],
[
2.0483349999999994,
6.134358856650816,
10.474390275709915
],
[
2.048335,
2.2130498389854125,
3.9294482500623693
],
[
2.048335,
... | [
[
4.09667,
0,
2.5084869013314933e-16
],
[
-4.705575428794996e-16,
7.684787862216601,
0.0014552224554982166
],
[
0,
0,
13.13872024
]
] | [
58,
58,
58,
58,
58,
58,
49,
49,
49,
49,
49,
49,
46,
46,
46,
45,
45,
45
] | [
1,
1,
1
] | -0.702957 | 0 | 0.00861 | 6 | 6 | [
"Ce",
"In",
"Pd",
"Rh"
] |
mp-862948 | mp-862948 | Li2PmPb | # generated using pymatgen
data_Li2PmPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94548220
_cell_length_b 4.94548220
_cell_length_c 4.94548220
_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_Li2PmPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99396800
_cell_length_b 6.99396800
_cell_length_c 6.99396800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.282913219163754,
3.0284769805041973,
7.418223299999999
],
[
1.4276377397212512,
1.0094923268347324,
2.4727410999999995
],
[
0,
0,
0
],
[
2.8552754794425024,
2.0189846536694644,
4.945482199999998
]
] | [
[
4.2829132191637544,
0,
2.4727410999999995
],
[
1.4276377397212507,
4.03796930733893,
2.4727410999999995
],
[
0,
0,
4.9454822
]
] | [
3,
3,
61,
82
] | [
1,
1,
1
] | -0.33803 | 0 | 0 | 225 | 225 | [
"Li",
"Pm",
"Pb"
] |
mp-1188283 | mp-1188283 | V8N | # generated using pymatgen
data_V8N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.69833800
_cell_length_b 8.69833800
_cell_length_c 2.98975000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V8N... | # generated using pymatgen
data_V8N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.69833800
_cell_length_b 8.69833800
_cell_length_c 2.98975000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V8N... | [
[
1.4948749999999993,
5.722453905101999,
2.9758840948980003
],
[
1.4948749999999995,
2.975884094898,
5.722453905102
],
[
2.98975,
1.373284905102,
1.3732849051020002
],
[
-4.485301413125625e-16,
7.325053094898,
7.325053094898001
],
[
1.4948749999999... | [
[
2.98975,
0,
1.8306938838753996e-16
],
[
-5.326195894800895e-16,
8.698338,
5.326195894800895e-16
],
[
0,
0,
8.698338
]
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
7,
7
] | [
1,
1,
1
] | -0.370097 | 0 | 0 | 136 | 136 | [
"N",
"V"
] |
mp-6066 | mp-6066 | NaTaGeO5 | # generated using pymatgen
data_NaTaGeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70294193
_cell_length_b 5.70294193
_cell_length_c 7.51781803
_cell_angle_alpha 74.72168183
_cell_angle_beta 74.72168183
_cell_angle_gamma 104.05273861
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_NaTaGeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01802600
_cell_length_b 8.99119000
_cell_length_c 7.51781803
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.35720494
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.5352617224313537,
3.502821970435319,
0.37668354901278267
],
[
3.1201281416749644,
1.6796033006613442,
4.135592564012782
],
[
0,
0,
3.758909015
],
[
0,
0,
0
],
[
0.5047260187566888,
3.5243601298619964,
4.135592564012782
],
[
3.15... | [
[
5.501384017070571,
0,
-1.502770958487217
],
[
-1.8459941529642534,
5.182425271096663,
-1.502770958487217
],
[
0,
0,
7.51781803
]
] | [
11,
11,
73,
73,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.731205 | 3.3624 | 0 | 15 | 15 | [
"Ge",
"Na",
"O",
"Ta"
] |
mp-1210901 | mp-1210901 | LiLa2TiO6 | # generated using pymatgen
data_LiLa2TiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68031900
_cell_length_b 5.60349400
_cell_length_c 9.62973666
_cell_angle_alpha 54.86913140
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiLa2TiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60349400
_cell_length_b 5.68031900
_cell_length_c 9.62973666
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.13086860
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.8016599015206567,
2.8401595,
3.960005230472725
],
[
5.539710916637189,
2.570759010787,
1.9965484486150955
],
[
0.06360888640412497,
3.109559989213,
5.923462012330355
],
[
2.865268787924782,
5.410918510787,
2.007640408701272... | [
[
5.603319803041314,
0,
0.044183626843641514
],
[
-3.478192240742947e-16,
5.680319,
3.478192240742947e-16
],
[
0,
0,
7.875826834101808
]
] | [
3,
3,
57,
57,
57,
57,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.350823 | 0 | 0.062755 | 14 | 14 | [
"La",
"Li",
"O",
"Ti"
] |
mp-570578 | mp-570578 | ZrIn3 | # generated using pymatgen
data_ZrIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83055157
_cell_length_b 5.83055157
_cell_length_c 5.83055157
_cell_angle_alpha 136.75702717
_cell_angle_beta 136.75702717
_cell_angle_gamma 62.81210549
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29680400
_cell_length_b 4.29680400
_cell_length_c 9.95270200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
0,
0,
0
],
[
0.527961404426705,
2.9586536678161925,
1.332018660109484
],
[
2.838969715417437,
0.9862178892720642,
1.3320186599614279
],
[
1.6834655599220711,
1.9724357785441284,
-1.583257124964544
]
] | [
[
3.9944738709128025,
0,
-1.5832571251126
],
[
-0.6275427510686611,
3.944871557088257,
-1.5832571248164875
],
[
0,
0,
5.83055157
]
] | [
40,
49,
49,
49
] | [
1,
1,
1
] | -0.211334 | 0 | 0 | 139 | 139 | [
"Zr",
"In"
] |
mp-697126 | mp-697126 | Ca4(H4Rh)3 | # generated using pymatgen
data_Ca4(H4Rh)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32156802
_cell_length_b 6.32156802
_cell_length_c 6.32156802
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ca4(H4Rh)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29951800
_cell_length_b 7.29951800
_cell_length_c 7.29951800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.490007871847028,
2.5807693371445124,
1.0535946697664338
],
[
4.470023615541084,
2.5807693371445124,
-3.160784010700697
],
[
2.980015743694056,
5.161538674289025,
-1.0535946704671324
],
[
2.980015743694056,
9.665158833211353e-17,
-1.053594670467131
],... | [
[
5.960031487388112,
0,
-2.1071893409342626
],
[
-2.980015743694056,
5.161538674289025,
-2.107189339532869
],
[
0,
0,
6.321568019999999
]
] | [
20,
20,
20,
20,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
45,
45,
45
] | [
1,
1,
1
] | -0.57532 | 0 | 0 | 229 | 229 | [
"Ca",
"H",
"Rh"
] |
mvc-9015 | mvc-9015 | CaLaFeMoO6 | # generated using pymatgen
data_CaLaFeMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69632800
_cell_length_b 5.60513300
_cell_length_c 9.63310608
_cell_angle_alpha 55.18780390
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CaLaFeMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60513300
_cell_length_b 5.69632800
_cell_length_c 9.63310608
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.81219610
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.7210882907999974,
1.1585590629359999,
1.9466392554807994
],
[
5.523404519814198,
4.537768937064,
5.864062763315618
],
[
0.06876884026000829,
4.045856836296,
1.9594420780067878
],
[
2.8710850692742107,
1.6504711637040006,
5.876865585841608
],
[
... | [
[
5.604632458028404,
0,
-0.07490632886139915
],
[
-3.4879949260467224e-16,
5.696328,
3.4879949260467224e-16
],
[
0,
0,
7.909753344531039
]
] | [
20,
20,
57,
57,
26,
26,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.713332 | 1.1591 | 0.022821 | 7 | 7 | [
"Ca",
"Fe",
"La",
"Mo",
"O"
] |
mp-23713 | mp-23713 | CaH2 | # generated using pymatgen
data_CaH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57168100
_cell_length_b 5.90137300
_cell_length_c 6.77097100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca... | # generated using pymatgen
data_CaH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57168100
_cell_length_b 5.90137300
_cell_length_c 6.77097100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca... | [
[
0.8929202499999997,
4.363174226177001,
4.132330372271
],
[
2.67876075,
1.5381987738230003,
2.6386406277290004
],
[
0.8929202499999999,
1.4124877261770001,
6.024126127729001
],
[
2.6787607499999995,
4.4888852738230005,
0.7468448722710005
],
[
0.89... | [
[
3.571681,
0,
2.1870238521127088e-16
],
[
-3.613548777512307e-16,
5.901373,
3.613548777512307e-16
],
[
0,
0,
6.770971
]
] | [
20,
20,
20,
20,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.674013 | 3.186 | 0 | 62 | 62 | [
"Ca",
"H"
] |
mp-766810 | mp-766810 | LiCo2CuO6 | # generated using pymatgen
data_LiCo2CuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64180250
_cell_length_b 2.81761803
_cell_length_c 5.79731000
_cell_angle_alpha 90.00001393
_cell_angle_beta 104.18537071
_cell_angle_gamma 77.75382916
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LiCo2CuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.98134035
_cell_length_b 2.81761803
_cell_length_c 5.79731000
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.52283914
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.862978172966794,
0.9097955933594398,
3.9759308154917004
],
[
2.441508054022837,
5.573439434563046,
4.606729754540144
],
[
0.7293960529078684,
3.6962739915043406,
3.3604877307842838
],
[
1.7168386994398253,
1.9612735802811416,
1.2680189954997163
],
... | [
[
2.753503827705599,
0,
-0.5976521009681965
],
[
-0.3083637265766109,
5.612072944714461,
-1.420687267288529
],
[
0,
0,
6.641802754270683
]
] | [
3,
27,
27,
29,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.204965 | 0.291 | 0.062872 | 8 | 8 | [
"Co",
"Cu",
"Li",
"O"
] |
mp-5145 | mp-5145 | Ag3AsSe3 | # generated using pymatgen
data_Ag3AsSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30856504
_cell_length_b 7.30856504
_cell_length_c 7.30856501
_cell_angle_alpha 103.28571791
_cell_angle_beta 103.28571791
_cell_angle_gamma 103.28572213
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ag3AsSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.46213782
_cell_length_b 11.46213782
_cell_length_c 9.30560579
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.860840890213065,
6.658795103542037,
3.211618032317554
],
[
4.527169559637093,
2.8084540392742356,
5.197346619453399
],
[
5.3638257690610525,
5.158925315327044,
0.09974922692316303
],
[
5.94737365893121,
1.7644488609731528,
1.543064114453399
],
[
... | [
[
7.112959971414461,
0,
-1.6795604749355655
],
[
-2.1223378520613907,
6.788952908707782,
-1.6795604749355657
],
[
0,
0,
7.30856501
]
] | [
47,
47,
47,
47,
47,
47,
33,
33,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.296766 | 1.1105 | 0.011623 | 161 | 161 | [
"Ag",
"As",
"Se"
] |
mp-1039073 | mp-1039073 | Mg3Bi | # generated using pymatgen
data_Mg3Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62892100
_cell_length_b 4.62892100
_cell_length_c 4.62892100
_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_Mg3Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62892100
_cell_length_b 4.62892100
_cell_length_c 4.62892100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
2.3144605,
2.3144605,
2.8343966430779826e-16
],
[
2.3144605,
0,
2.3144605
],
[
-1.4171983215389913e-16,
2.3144605,
2.3144605
],
[
0,
0,
0
]
] | [
[
4.628921,
0,
2.8343966430779826e-16
],
[
-2.8343966430779826e-16,
4.628921,
2.8343966430779826e-16
],
[
0,
0,
4.628921
]
] | [
12,
12,
12,
83
] | [
1,
1,
1
] | -0.103365 | 0 | 0.028829 | 221 | 221 | [
"Mg",
"Bi"
] |
mp-865944 | mp-865944 | ThSnRu2 | # generated using pymatgen
data_ThSnRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81267058
_cell_length_b 4.81267058
_cell_length_c 4.81267058
_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_ThSnRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80614401
_cell_length_b 6.80614401
_cell_length_c 6.80614401
_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
],
[
2.778596654883992,
1.9647645368507285,
4.812670579999999
],
[
4.167894982325988,
2.947146805276093,
7.219005869999999
],
[
1.3892983274419963,
0.9823822684253647,
2.40633529
]
] | [
[
4.167894982325989,
0,
2.4063352899999995
],
[
1.3892983274419957,
3.929529073701457,
2.4063352899999995
],
[
0,
0,
4.81267058
]
] | [
90,
50,
44,
44
] | [
1,
1,
1
] | -0.409302 | 0 | 0 | 225 | 225 | [
"Th",
"Sn",
"Ru"
] |
mp-1207559 | mp-1207559 | Yb3H2Pb | # generated using pymatgen
data_Yb3H2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17891601
_cell_length_b 7.17891601
_cell_length_c 5.31308900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.29431409
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Yb3H2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.81047600
_cell_length_b 11.33679200
_cell_length_c 5.31308900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.32827225,
0.7564879131959633,
6.205512743006699
],
[
3.9848167499999994,
6.200170567772589,
-0.7990915447911022
],
[
1.3282722499999997,
4.118863570119456,
4.799428375140048
],
[
3.98481675,
2.8377949108490963,
0.606992823075547
],
[
1.32827224... | [
[
5.313089,
0,
3.2533287187175056e-16
],
[
-4.2597247707397128e-16,
6.956658480968552,
-1.7724948117844042
],
[
0,
0,
7.17891601
]
] | [
70,
70,
70,
70,
70,
70,
1,
1,
1,
1,
82,
82
] | [
1,
1,
1
] | -0.590262 | 0 | 0.045049 | 63 | 63 | [
"H",
"Pb",
"Yb"
] |
mp-1295063 | mp-1295063 | MnZnPO5 | # generated using pymatgen
data_MnZnPO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55340480
_cell_length_b 6.98104989
_cell_length_c 8.29658276
_cell_angle_alpha 89.99807947
_cell_angle_beta 41.69475634
_cell_angle_gamma 72.20489370
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnZnPO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38782858
_cell_length_b 8.29658276
_cell_length_c 6.98104989
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.34970495
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4623462365025919,
5.12100773321547,
0.8470082708484347
],
[
1.4513490131432978,
5.129625491686296,
4.338440256583594
],
[
3.4953410367317277,
3.500766180623306,
-0.935318125954663
],
[
0.6242806137644424,
1.5852917543493792,
4.253540768036531
],
[
... | [
[
5.287704918854895,
0,
-1.6971981510067666
],
[
-1.218549119924341,
5.14800386548608,
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],
[
0,
0,
6.98104989
]
] | [
25,
25,
30,
30,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.28736 | 2.3451 | 0.028604 | 15 | 15 | [
"Mn",
"O",
"P",
"Zn"
] |
mp-977367 | mp-977367 | CdInRh2 | # generated using pymatgen
data_CdInRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57679531
_cell_length_b 4.57679531
_cell_length_c 4.57679531
_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_CdInRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47256600
_cell_length_b 6.47256600
_cell_length_c 6.47256600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6424140042543165,
1.868468861110526,
4.57679531
],
[
0,
0,
0
],
[
3.9636210063814743,
2.8027032916657886,
6.8651929649999985
],
[
1.321207002127158,
0.9342344305552623,
2.288397655
]
] | [
[
3.963621006381475,
0,
2.2883976549999994
],
[
1.3212070021271571,
3.736937722221051,
2.288397655
],
[
0,
0,
4.576795309999999
]
] | [
48,
49,
45,
45
] | [
1,
1,
1
] | -0.296404 | 0 | 0 | 225 | 225 | [
"Cd",
"In",
"Rh"
] |
mp-19845 | mp-19845 | TiPbO3 | # generated using pymatgen
data_TiPbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96904900
_cell_length_b 3.96904900
_cell_length_c 3.96904900
_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_TiPbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96904900
_cell_length_b 3.96904900
_cell_length_c 3.96904900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9845244999999998,
1.9845245,
1.9845245000000002
],
[
0,
0,
0
],
[
1.9845245,
0,
1.9845245000000002
],
[
1.9845244999999998,
1.9845245,
2.430341576754502e-16
],
[
-1.215170788377251e-16,
1.9845245,
1.9845245000000002
]
] | [
[
3.969049,
0,
2.430341576754502e-16
],
[
-2.430341576754502e-16,
3.969049,
2.430341576754502e-16
],
[
0,
0,
3.969049
]
] | [
22,
82,
8,
8,
8
] | [
1,
1,
1
] | -2.689368 | 1.7601 | 0.041222 | 221 | 221 | [
"Ti",
"Pb",
"O"
] |
mp-1210767 | mp-1210767 | Pr12InCo6 | # generated using pymatgen
data_Pr12InCo6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.77291528
_cell_length_b 8.77291528
_cell_length_c 8.77291528
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Pr12InCo6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.13009000
_cell_length_b 10.13009000
_cell_length_c 10.13009000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.317695909439947,
1.3660806082265722,
0.672865055625376
],
[
0.81789601487097,
5.796974722463539,
2.2514400370596834
],
[
-2.395314164601261,
5.796967559408207,
-0.0206426692783638
],
[
6.530906088912178,
1.3660877712819035,
2.944947761963423
],
[
... | [
[
8.271183848621833,
0,
-2.92430509462988
],
[
-4.1355919243109165,
7.163055330690112,
-2.9243050926850604
],
[
0,
0,
8.77291528
]
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
49,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.114121 | 0 | 0 | 204 | 204 | [
"Co",
"In",
"Pr"
] |
mp-1221073 | mp-1221073 | NaCeS2 | # generated using pymatgen
data_NaCeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09700456
_cell_length_b 7.09700456
_cell_length_c 7.09700527
_cell_angle_alpha 33.93030046
_cell_angle_beta 33.93030046
_cell_angle_gamma 33.93030293
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaCeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14166996
_cell_length_b 4.14166996
_cell_length_c 20.04612192
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8789077146328212,
1.7653594354195872,
4.757001085229309
],
[
0,
0,
0
],
[
1.4727397883129953,
0.9030908035021148,
2.2693898392985963
],
[
4.2850756409526465,
2.627628067337059,
7.244612331160024
]
] | [
[
3.9614342299443566,
0,
1.2084984502293088
],
[
1.7963811993212861,
3.5307188708391744,
1.2084984502293088
],
[
0,
0,
7.09700527
]
] | [
11,
58,
16,
16
] | [
1,
1,
1
] | -1.99932 | 0 | 0 | 166 | 166 | [
"Ce",
"Na",
"S"
] |
mp-1104855 | mp-1104855 | Yb(MnAl2)4 | # generated using pymatgen
data_Yb(MnAl2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17335200
_cell_length_b 6.72566472
_cell_length_c 6.72566472
_cell_angle_alpha 81.49385490
_cell_angle_beta 67.38122519
_cell_angle_gamma 67.38122519
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Yb(MnAl2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.77994000
_cell_length_b 8.77994000
_cell_length_c 5.17335200
_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
],
[
2.387719851718101,
0,
4.3576623145483335
],
[
0,
0,
3.3628323598891026
],
[
3.5815797777603304,
3.1041775559471856,
1.4922449319240632
],
[
1.1938599260422298,
3.1041775559471856,
7.223079697043038
],
[
3.179869789968... | [
[
4.775439703436202,
0,
1.9896599093184613
],
[
2.387719852084459,
6.208355111894371,
0.994829954529665
],
[
0,
0,
6.725664719778205
]
] | [
70,
25,
25,
25,
25,
13,
13,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.278499 | 0 | 0.011784 | 139 | 139 | [
"Al",
"Mn",
"Yb"
] |
mp-1206552 | mp-1206552 | BaBiBrO2 | # generated using pymatgen
data_BaBiBrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48071071
_cell_length_b 7.48071071
_cell_length_c 5.84956500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 132.04795456
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_BaBiBrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07963800
_cell_length_b 13.67048400
_cell_length_c 5.84956500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.387173750000001,
2.1578352892995523,
4.852040992924225
],
[
1.462391250000002,
3.3972247302644853,
0.15818264537276405
],
[
4.3871737500000005,
0.4016808349546545,
0.9032069717910081
],
[
1.4623912500000027,
5.153379184609382,
4.107016666505983
],
... | [
[
5.849565,
0,
3.581825526827194e-16
],
[
2.12679289115634e-15,
5.555060019564038,
-2.470487071703013
],
[
0,
0,
7.480710710000001
]
] | [
56,
56,
83,
83,
35,
35,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.32601 | 3.0706 | 0 | 63 | 63 | [
"Ba",
"Bi",
"Br",
"O"
] |
mp-1018660 | mp-1018660 | CeCoSi | # generated using pymatgen
data_CeCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00042300
_cell_length_b 4.00042300
_cell_length_c 6.82777800
_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_CeCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00042300
_cell_length_b 4.00042300
_cell_length_c 6.82777800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.224776305546363e-16,
2.0002115,
2.204867038428
],
[
2.0002115,
0,
4.622910961572
],
[
0,
0,
0
],
[
2.0002115,
2.0002115,
2.449552611092726e-16
],
[
-1.224776305546363e-16,
2.0002115,
5.6248668997380005
],
[
2.0002115,
0,
... | [
[
4.000423,
0,
2.449552611092726e-16
],
[
-2.449552611092726e-16,
4.000423,
2.449552611092726e-16
],
[
0,
0,
6.827778
]
] | [
58,
58,
27,
27,
14,
14
] | [
1,
1,
1
] | -0.645442 | 0 | 0 | 129 | 129 | [
"Ce",
"Co",
"Si"
] |
mp-542023 | mp-542023 | Sc2FeB2Rh5 | # generated using pymatgen
data_Sc2FeB2Rh5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.32826800
_cell_length_b 9.32826800
_cell_length_c 3.08426000
_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_Sc2FeB2Rh5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.32826800
_cell_length_b 9.32826800
_cell_length_c 3.08426000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-4.710994749937738e-16,
7.693638285287999,
3.0295042852880005
],
[
3.08426,
3.0295042852879996,
1.6346297147120004
],
[
-3.8568804109037697e-16,
6.298763714711999,
7.693638285288
],
[
-1.0009220239566007e-16,
1.6346297147119997,
6.298763714712
],
[
... | [
[
3.08426,
0,
1.8885645683691079e-16
],
[
-5.711916773894341e-16,
9.328268,
5.711916773894341e-16
],
[
0,
0,
9.328268
]
] | [
21,
21,
21,
21,
26,
26,
5,
5,
5,
5,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.719355 | 0 | 0 | 127 | 127 | [
"B",
"Fe",
"Rh",
"Sc"
] |
mp-1025584 | mp-1025584 | W3(SeS2)2 | # generated using pymatgen
data_W3(SeS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23216252
_cell_length_b 3.23216252
_cell_length_c 29.69453600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001062
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_W3(SeS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23216252
_cell_length_b 3.23216252
_cell_length_c 29.69453600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
6.870187238032002
],
[
0,
0,
22.824348761968
],
[
1.6160810005846191,
0.9330450004178173,
6.763689427781693e-16
],
[
0,
0,
27.979260822496
],
[
0,
0,
1.7152751775040012
],
[
1.6160810005846191,
0.9330450004178173,
8.... | [
[
3.2321620011692382,
0,
9.155969770562027e-16
],
[
-1.6160810005846198,
2.799135001253452,
1.9791287422210216e-16
],
[
0,
0,
29.694536
]
] | [
74,
74,
74,
34,
34,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.046371 | 0.9205 | 0.013681 | 187 | 187 | [
"S",
"Se",
"W"
] |
mp-20452 | mp-20452 | Ba(MgPb)2 | # generated using pymatgen
data_Ba(MgPb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03028800
_cell_length_b 5.03028800
_cell_length_c 12.43790300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ba(MgPb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03028800
_cell_length_b 5.03028800
_cell_length_c 12.43790300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.540081524497335e-16,
2.515144,
9.293812565951
],
[
2.515144,
0,
3.144090434049
],
[
2.515144,
0,
7.907322204832
],
[
-1.540081524497335e-16,
2.515144,
4.530580795168
],
[
2.515144,
2.515144,
3.08016304899467e-16
],
[
0,
0,
... | [
[
5.030288,
0,
3.08016304899467e-16
],
[
-3.08016304899467e-16,
5.030288,
3.08016304899467e-16
],
[
0,
0,
12.437903
]
] | [
56,
56,
12,
12,
12,
12,
82,
82,
82,
82
] | [
1,
1,
1
] | -0.375723 | 0 | 0 | 129 | 129 | [
"Ba",
"Mg",
"Pb"
] |
mp-1104548 | mp-1104548 | Ta7Co6 | # generated using pymatgen
data_Ta7Co6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95215832
_cell_length_b 4.95215832
_cell_length_c 9.18149202
_cell_angle_alpha 74.35468016
_cell_angle_beta 74.35468016
_cell_angle_gamma 59.99999574
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ta7Co6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95215816
_cell_length_b 4.95215816
_cell_length_c 26.17492201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
5.8038278044680585,
3.526167786477488,
6.820801043161343
],
[
1.1621810538936308,
0.7060935527996386,
5.031702728684852
],
[
4.557873528043769,
2.769177058811702,
2.088226596246348
],
[
2.408135330317919,
1.4630842804654238,
... | [
[
4.768678651546999,
0,
1.3355058759230976
],
[
2.1973302068146907,
4.232261339277127,
1.3355058759230978
],
[
0,
0,
9.18149202
]
] | [
73,
73,
73,
73,
73,
73,
73,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.251496 | 0 | 0 | 166 | 166 | [
"Co",
"Ta"
] |
mp-1112599 | mp-1112599 | Cs2KAuF6 | # generated using pymatgen
data_Cs2KAuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68808464
_cell_length_b 6.68808464
_cell_length_c 6.68808464
_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_Cs2KAuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.45838000
_cell_length_b 9.45838000
_cell_length_c 9.45838000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.792051200900501,
4.095598681136431,
10.032126960000001
],
[
1.9306837336335003,
1.3651995603788096,
3.34404232
],
[
3.8613674672670006,
2.7303991207576206,
6.68808464
],
[
0,
0,
0
],
[
1.7617875206152416,
1.2457719028368723,
6.68808464
... | [
[
5.792051200900502,
0,
3.344042320000001
],
[
1.9306837336334994,
5.460798241515241,
3.3440423200000007
],
[
0,
0,
6.68808464
]
] | [
55,
55,
19,
79,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.355074 | 0.8094 | 0.0349 | 225 | 225 | [
"Au",
"Cs",
"F",
"K"
] |
mp-21159 | mp-21159 | DyGe3 | # generated using pymatgen
data_DyGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.64000128
_cell_length_b 10.64000128
_cell_length_c 3.92508400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 158.16085211
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03109000
_cell_length_b 20.89470800
_cell_length_c 3.92508400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9812710000000008,
2.3042137976060375,
1.303635418780997
],
[
2.9438130000000005,
1.653889508247663,
8.572752861283313
],
[
0.9812710000000006,
0.7491304221824007,
3.8830344700855717
],
[
2.9438130000000005,
3.2089728836713,
5.993353809978737
],
[
... | [
[
3.925084,
0,
2.403420778492245e-16
],
[
6.365115575903307e-16,
3.9581033058537005,
-0.7636129999356909
],
[
0,
0,
10.64000128
]
] | [
66,
66,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.454881 | 0 | 0.018575 | 63 | 63 | [
"Dy",
"Ge"
] |
mp-1223043 | mp-1223043 | La4Nd4S4O7 | # generated using pymatgen
data_La4Nd4S4O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98253937
_cell_length_b 7.98253937
_cell_length_c 9.80908336
_cell_angle_alpha 52.67132928
_cell_angle_beta 52.67132928
_cell_angle_gamma 60.63015255
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_La4Nd4S4O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.78205800
_cell_length_b 8.05845000
_cell_length_c 9.80908336
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.62272948
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
6.169946751154031,
0.13564330469868727,
5.040139814409429
],
[
0.002910731567398824,
3.210658654178055,
4.965259365866692
],
[
0.004182939324739983,
3.2068107054838246,
1.0850148102493442
],
[
6.212563430063775,
0.21341171762898903,
1.0081630944270716
... | [
[
7.724465908290558,
0,
-2.013345778860881
],
[
-4.5709148946733835,
6.22645419778231,
-2.014681101855094
],
[
0,
0,
8.06084695402959
]
] | [
57,
57,
57,
57,
60,
60,
60,
60,
16,
16,
16,
16,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.321194 | 0.4367 | 0.034427 | 8 | 8 | [
"La",
"Nd",
"O",
"S"
] |
mp-1224342 | mp-1224342 | HfSc3Si8 | # generated using pymatgen
data_HfSc3Si8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67381400
_cell_length_b 3.73359600
_cell_length_c 14.59969300
_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_HfSc3Si8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67381400
_cell_length_b 3.73359600
_cell_length_c 14.59969300
_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,
1.52187199832
],
[
-1.1430840976773403e-16,
1.866798,
8.800417546233
],
[
1.8369069999999998,
1.866798,
5.7861357300669995
],
[
1.836907,
0,
13.1119842833
],
[
0,
0,
6.550823850328
],
[
-1.1430840976773403e-16,
1.866798,... | [
[
3.673814,
0,
2.249562277881367e-16
],
[
-2.2861681953546805e-16,
3.733596,
2.2861681953546805e-16
],
[
0,
0,
14.599693
]
] | [
72,
21,
21,
21,
14,
14,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.500472 | 0 | 0.030517 | 25 | 25 | [
"Hf",
"Sc",
"Si"
] |
mp-2908 | mp-2908 | Al2ZnO4 | # generated using pymatgen
data_Al2ZnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78267400
_cell_length_b 5.78267400
_cell_length_c 5.78267400
_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_Al2ZnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.17793600
_cell_length_b 8.17793600
_cell_length_c 8.17793600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.007942585803776,
1.7705750811073724,
8.674011
],
[
5.842599683437738,
4.131341855917202,
10.1196795
],
[
5.842599683437738,
4.131341855917201,
7.2283425
],
[
3.33862839053585,
4.131341855917201,
8.674011
],
[
3.3386283905358503,
2.360766774... | [
[
5.007942585803776,
0,
2.891337
],
[
1.669314195267924,
4.721533549619658,
2.8913370000000005
],
[
0,
0,
5.782674
]
] | [
13,
13,
13,
13,
30,
30,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.021073 | 3.848 | 0 | 227 | 227 | [
"Al",
"O",
"Zn"
] |
mp-989544 | mp-989544 | Cs2SeClF6 | # generated using pymatgen
data_Cs2SeClF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90968342
_cell_length_b 6.90968342
_cell_length_c 6.90968342
_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_Cs2SeClF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.77176800
_cell_length_b 9.77176800
_cell_length_c 9.77176800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.983961373828141,
4.231299665792247,
10.364525130000002
],
[
1.9946537912760476,
1.4104332219307507,
3.4548417100000024
],
[
0,
0,
0
],
[
3.9893075825520943,
2.820866443861499,
6.909683420000001
],
[
5.200565086612055,
1.1078896540937164,
... | [
[
5.983961373828141,
0,
3.454841710000001
],
[
1.994653791276047,
5.641732887722996,
3.4548417100000006
],
[
0,
0,
6.9096834199999995
]
] | [
55,
55,
34,
17,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.194687 | 0 | 0 | 225 | 225 | [
"Cs",
"Se",
"Cl",
"F"
] |
mp-1185770 | mp-1185770 | Mg2NiRh | # generated using pymatgen
data_Mg2NiRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37967374
_cell_length_b 4.37967374
_cell_length_c 4.37967374
_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_Mg2NiRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19379400
_cell_length_b 6.19379400
_cell_length_c 6.19379400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7929087191276034,
2.6819914757167096,
6.56951061
],
[
1.2643029063758684,
0.8939971585722348,
2.189836870000001
],
[
2.5286058127517363,
1.787994317144472,
4.379673740000001
],
[
0,
0,
0
]
] | [
[
3.792908719127603,
0,
2.1898368699999997
],
[
1.264302906375867,
3.5759886342889473,
2.1898368699999997
],
[
0,
0,
4.37967374
]
] | [
12,
12,
28,
45
] | [
1,
1,
1
] | -0.346988 | 0 | 0.009834 | 225 | 225 | [
"Mg",
"Ni",
"Rh"
] |
mp-1094657 | mp-1094657 | Mg5Ga | # generated using pymatgen
data_Mg5Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05927012
_cell_length_b 6.05927012
_cell_length_c 6.05926965
_cell_angle_alpha 52.48623950
_cell_angle_beta 52.48623950
_cell_angle_gamma 52.48623854
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_Mg5Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35858795
_cell_length_b 5.35858795
_cell_length_c 15.62975939
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.011788112645821,
4.448721286266973,
3.943467938136595
],
[
5.5198419352007395,
3.7064254473256106,
6.981288097842662
],
[
2.8219031948522955,
2.955223268369143,
2.3694653071266574
],
[
0.6106837180072484,
1.4934980178978308,
6.854732326116717
],
[
... | [
[
4.806256162382299,
0,
2.3694653071266565
],
[
1.8190594315615323,
4.448721286266973,
2.369465307126657
],
[
0,
0,
6.05926965
]
] | [
12,
12,
12,
12,
12,
31
] | [
1,
1,
1
] | -0.033436 | 0 | 0.052788 | 155 | 155 | [
"Ga",
"Mg"
] |
mp-1186607 | mp-1186607 | PmLuTl2 | # generated using pymatgen
data_PmLuTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38843652
_cell_length_b 5.38843652
_cell_length_c 5.38843652
_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_PmLuTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62040001
_cell_length_b 7.62040001
_cell_length_c 7.62040001
_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
],
[
3.111015275333209,
2.199819997563047,
5.38843652
],
[
1.5555076376666046,
1.0999099987815235,
2.6942182600000004
],
[
4.666522912999814,
3.2997299963445705,
8.082654779999999
]
] | [
[
4.666522912999815,
0,
2.6942182600000004
],
[
1.5555076376666037,
4.399639995126094,
2.69421826
],
[
0,
0,
5.388436519999999
]
] | [
61,
71,
81,
81
] | [
1,
1,
1
] | -0.319683 | 0 | 0 | 225 | 225 | [
"Lu",
"Pm",
"Tl"
] |
mp-978808 | mp-978808 | Sm2ZnGa | # generated using pymatgen
data_Sm2ZnGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16934655
_cell_length_b 5.16934655
_cell_length_c 5.16934655
_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_Sm2ZnGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31056000
_cell_length_b 7.31056000
_cell_length_c 7.31056000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.4767854332654435,
3.165565337779152,
7.754019825
],
[
1.492261811088483,
1.0551884459263836,
2.584673275000001
],
[
0,
0,
0
],
[
2.9845236221769627,
2.110376891852768,
5.169346549999999
]
] | [
[
4.476785433265444,
0,
2.5846732750000005
],
[
1.4922618110884807,
4.220753783705536,
2.584673275
],
[
0,
0,
5.169346549999999
]
] | [
62,
62,
30,
31
] | [
1,
1,
1
] | -0.46425 | 0 | 0.002695 | 225 | 225 | [
"Sm",
"Zn",
"Ga"
] |
mp-1186469 | mp-1186469 | PrPbAu2 | # generated using pymatgen
data_PrPbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17308007
_cell_length_b 5.17308007
_cell_length_c 5.17308007
_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_PrPbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31583999
_cell_length_b 7.31583999
_cell_length_c 7.31583999
_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
],
[
2.9866791709539875,
2.1119010950101806,
5.17308007
],
[
1.4933395854769937,
1.0559505475050903,
2.586540035
],
[
4.480018756430981,
3.167851642515271,
7.759620105
]
] | [
[
4.480018756430982,
0,
2.5865400350000005
],
[
1.4933395854769929,
4.223802190020361,
2.586540035
],
[
0,
0,
5.173080069999999
]
] | [
59,
82,
79,
79
] | [
1,
1,
1
] | -0.612223 | 0 | 0 | 225 | 225 | [
"Au",
"Pb",
"Pr"
] |
mp-1095563 | mp-1095563 | ScSiIr | # generated using pymatgen
data_ScSiIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07370100
_cell_length_b 6.46116600
_cell_length_c 7.36267900
_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_ScSiIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07370100
_cell_length_b 6.46116600
_cell_length_c 7.36267900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.01842525,
0.082102036362,
2.318279374051
],
[
1.0184252499999997,
3.312685036362,
1.3630601259490003
],
[
3.0552757499999994,
6.379063963638,
5.0443996259490005
],
[
3.05527575,
3.1484809636380002,
5.999618874051
],
[
1.0184252499999997,
1.... | [
[
4.073701,
0,
2.494422445166686e-16
],
[
-3.956323130329854e-16,
6.461166,
3.956323130329854e-16
],
[
0,
0,
7.362679
]
] | [
21,
21,
21,
21,
14,
14,
14,
14,
77,
77,
77,
77
] | [
1,
1,
1
] | -1.153293 | 0 | 0 | 62 | 62 | [
"Ir",
"Sc",
"Si"
] |
mp-1018900 | mp-1018900 | PrCuPb | # generated using pymatgen
data_PrCuPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66287954
_cell_length_b 4.66287954
_cell_length_c 7.98483400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999343
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrCuPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66287954
_cell_length_b 4.66287954
_cell_length_c 7.98483400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
3.992417
],
[
0,
0,
0
],
[
2.331440001524823,
1.3460573342519235,
5.988625500000001
],
[
4.935725900934294e-16,
2.692114668503847,
1.9962085000000007
],
[
2.331440001524823,
1.3460573342519235,
1.996208500000001
],
[
4.93572... | [
[
4.662880003049646,
0,
1.320886401617135e-15
],
[
-2.3314400015248222,
4.03817200275577,
2.855190251735341e-16
],
[
0,
0,
7.984834
]
] | [
59,
59,
29,
29,
82,
82
] | [
1,
1,
1
] | -0.372939 | 0 | 0.001313 | 194 | 194 | [
"Cu",
"Pb",
"Pr"
] |
mp-638442 | mp-638442 | Gd2Al6Si4Au | # generated using pymatgen
data_Gd2Al6Si4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.93883497
_cell_length_b 16.93883497
_cell_length_c 16.93883580
_cell_angle_alpha 14.36396213
_cell_angle_beta 14.36396213
_cell_angle_gamma 14.36396369
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Gd2Al6Si4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23542764
_cell_length_b 4.23542764
_cell_length_c 50.28419941
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
3.5463740094419234,
2.069175032029036,
5.734050943626344
],
[
2.7235582581069493,
1.5890931782568043,
12.263823131784436
],
[
1.1624956018617014,
0.678272192332677,
7.713402964548163
],
[
0.3285946102777013,
0.19172252036466034,
14.331146358118527
],
... | [
[
4.202196665725605,
0,
0.5295191377053923
],
[
2.0677356018232675,
3.65826821028584,
0.5295191377053923
],
[
0,
0,
16.9388358
]
] | [
64,
64,
13,
13,
13,
13,
13,
13,
14,
14,
14,
14,
79
] | [
1,
1,
1
] | -0.40116 | 0 | 0 | 166 | 166 | [
"Al",
"Au",
"Gd",
"Si"
] |
mp-1223634 | mp-1223634 | La2(GaNi)5 | # generated using pymatgen
data_La2(GaNi)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33212228
_cell_length_b 6.33212228
_cell_length_c 5.18105100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 101.06699055
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_La2(GaNi)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04973600
_cell_length_b 9.77675000
_cell_length_c 5.18105100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.181051,
4.281990556593026,
3.5255983363090753
],
[
2.5905255,
1.9284981248549915,
1.5878385743040158
],
[
3.8590073973809997,
4.8136047485919855,
0.4437853338896106
],
[
1.3220436026189997,
4.8136047485919855,
0.4437853338896104
],
[
3.85900739... | [
[
5.181051,
0,
3.1724787616845965e-16
],
[
-3.8052019884789013e-16,
6.2143664461103905,
-1.2154925924618858
],
[
0,
0,
6.33212228
]
] | [
57,
57,
31,
31,
31,
31,
31,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.473521 | 0 | 0.058869 | 38 | 38 | [
"Ga",
"La",
"Ni"
] |
mp-705844 | mp-705844 | Mo5(O4F)3 | # generated using pymatgen
data_Mo5(O4F)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59999600
_cell_length_b 6.79096651
_cell_length_c 8.57982534
_cell_angle_alpha 103.41159759
_cell_angle_beta 108.75037750
_cell_angle_gamma 89.28381854
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Mo5(O4F)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59999600
_cell_length_b 6.79096651
_cell_length_c 8.57982534
_cell_angle_alpha 103.41159759
_cell_angle_beta 108.75037750
_cell_angle_gamma 89.28381854
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.25588774184448926,
0.0836894721066146,
8.654701331982091
],
[
3.1654120820122906,
2.545259290830453,
8.640854537063998
],
[
0.47961206010583335,
5.310537927017272,
6.694974149789093
],
[
3.869113650245767,
1.2281090607499103,
5.125441134532425
],
[... | [
[
5.302793077431238,
0,
1.8000946580564434
],
[
-0.44505556209617103,
6.5907601281000705,
1.5751293979972512
],
[
0,
0,
8.57982534
]
] | [
42,
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9
] | [
1,
1,
1
] | -2.091458 | 0 | 0.001483 | 1 | 1 | [
"F",
"Mo",
"O"
] |
mp-31363 | mp-31363 | K2TaCl6 | # generated using pymatgen
data_K2TaCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15093128
_cell_length_b 7.15093128
_cell_length_c 7.15093128
_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_K2TaCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.11294400
_cell_length_b 10.11294400
_cell_length_c 10.11294400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
6.192888149196773,
4.379033205426845,
10.726396920000001
],
[
2.064296049732257,
1.459677735142281,
3.5754656399999982
],
[
0,
0,
0
],
[
6.281801508650839,
4.441904444834893,
7.150931279999999
],
[
3.0519873948713516,
4.4419044448348926,
... | [
[
6.192888149196772,
0,
3.575465640000001
],
[
2.0642960497322576,
5.838710940569126,
3.5754656400000004
],
[
0,
0,
7.150931279999999
]
] | [
19,
19,
73,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.007073 | 0 | 0.025634 | 225 | 225 | [
"K",
"Ta",
"Cl"
] |
mp-753621 | mp-753621 | Li5SbS | # generated using pymatgen
data_Li5SbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.69489798
_cell_length_b 8.69489798
_cell_length_c 6.20142819
_cell_angle_alpha 89.52880557
_cell_angle_beta 89.52880557
_cell_angle_gamma 147.55932247
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li5SbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85752600
_cell_length_b 16.69758799
_cell_length_c 6.20142819
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.68708655
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.584882067280848,
3.6533513943584746,
1.6970974469747642
],
[
0.9468384165986673,
3.0671179562488597,
5.648415235482349
],
[
1.7426811480567923,
1.549685000236895,
2.867892222810034
],
[
0.9227853663139505,
0.03225204422493026,
5.641417918435613
],
... | [
[
4.664170180855237,
0,
1.3568623159664097
],
[
0.1753084889319405,
6.19874000094758,
0.05099931457843052
],
[
0,
0,
8.69489798
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
51,
51,
16,
16
] | [
1,
1,
1
] | -0.967845 | 0.9054 | 0.068144 | 15 | 15 | [
"Li",
"S",
"Sb"
] |
mp-11172 | mp-11172 | LiIrF6 | # generated using pymatgen
data_LiIrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49673255
_cell_length_b 5.49673255
_cell_length_c 5.49673228
_cell_angle_alpha 56.70411123
_cell_angle_beta 56.70411123
_cell_angle_gamma 56.70410818
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiIrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22066406
_cell_length_b 5.22066406
_cell_length_c 13.78987343
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.111360915553027,
2.148104030404306,
5.227596488592372
],
[
0,
0,
0
],
[
3.353709468263063,
1.0270429066007851,
3.517308520467954
],
[
2.52255413891237,
3.7577600083394076,
4.0861456108793375
],
[
1.1534977598483376,
1.5241743261491927,
... | [
[
4.594426059931831,
0,
2.479230348592372
],
[
1.6282957711742225,
4.2962080608086115,
2.4792303485923717
],
[
0,
0,
5.49673228
]
] | [
3,
77,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.219779 | 0 | 0 | 148 | 148 | [
"F",
"Ir",
"Li"
] |
mp-1205588 | mp-1205588 | Mn3GeN | # generated using pymatgen
data_Mn3GeN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49984066
_cell_length_b 5.49984066
_cell_length_c 5.49984066
_cell_angle_alpha 123.08104743
_cell_angle_beta 123.08104743
_cell_angle_gamma 84.74148246
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn3GeN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24175600
_cell_length_b 5.24175600
_cell_length_c 8.12655999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.060851847766728,
3.5843693819083615,
1.7530010296339542
],
[
1.1935032936088112,
0.8205534254838236,
-1.248942540857124
],
[
-0.07075750884572449,
3.023010424257109,
3.320280814342309
],
[
3.3251126502212642,
1.3819123831350764,
-2.8162223255654784
]... | [
[
4.608312710537859,
0,
-2.4978910856186913
],
[
-1.35395756916232,
4.404922807392186,
-2.4978910856044783
],
[
0,
0,
5.49984066
]
] | [
25,
25,
25,
25,
25,
25,
32,
32,
7,
7
] | [
1,
1,
1
] | -0.28433 | 0 | 0.007052 | 140 | 140 | [
"Ge",
"Mn",
"N"
] |
mp-1218601 | mp-1218601 | Sr3CaNi2(WO6)2 | # generated using pymatgen
data_Sr3CaNi2(WO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62333229
_cell_length_b 5.65114032
_cell_length_c 7.95770034
_cell_angle_alpha 90.09616770
_cell_angle_beta 90.03984793
_cell_angle_gamma 90.10293692
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Sr3CaNi2(WO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62333229
_cell_length_b 5.65114032
_cell_length_c 7.95770034
_cell_angle_alpha 90.09616770
_cell_angle_beta 90.03984793
_cell_angle_gamma 90.10293692
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
2.856657018620955,
5.48917898950238,
2.003597619188555
],
[
5.604485427741122,
2.6890926390921615,
1.9898054218313672
],
[
2.788716432525487,
0.14376457491631747,
5.960131508669975
],
[
0.03993739210889123,
3.043785388487706,
5.9858696233501325
],
[
... | [
[
5.623330930027893,
0,
-0.003910901209458447
],
[
0.010159365556815967,
5.6511232278426675,
0.009485112453334277
],
[
0,
0,
7.95770034
]
] | [
38,
38,
38,
20,
28,
28,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.592808 | 0 | 0.008596 | 1 | 1 | [
"Ca",
"Ni",
"O",
"Sr",
"W"
] |
mp-21437 | mp-21437 | Fe2TeO6 | # generated using pymatgen
data_Fe2TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67130400
_cell_length_b 4.67130300
_cell_length_c 9.21703600
_cell_angle_alpha 89.99999378
_cell_angle_beta 89.99998152
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Fe2TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67130350
_cell_length_b 4.67130350
_cell_length_c 9.21703600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3356473286957966,
2.3356468286969863,
1.521549309768926
],
[
4.671299328695756,
0,
6.130077026582152
],
[
0,
0,
3.0869604800840005
],
[
2.3356473286957966,
2.3356514999999862,
7.6954702699374335
],
[
0,
0,
0.000018434072
],
[
2.... | [
[
4.671303999999757,
0,
0.0000015066676576400132
],
[
-1.6313234258519674e-13,
4.6713029999999724,
5.071142221133085e-7
],
[
0,
0,
9.217036
]
] | [
26,
26,
26,
26,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.638986 | 1.2382 | 0 | 136 | 136 | [
"Fe",
"O",
"Te"
] |
mp-1188713 | mp-1188713 | BaMg(CO3)2 | # generated using pymatgen
data_BaMg(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06448500
_cell_length_b 5.07723617
_cell_length_c 11.78840450
_cell_angle_alpha 102.09160934
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.91696351
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_BaMg(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.80138001
_cell_length_b 5.06448500
_cell_length_c 11.78840450
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.98567849
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.1500584472550002,
0,
8.841303375
],
[
3.914426552745,
0,
2.9471011250000005
],
[
-1.2661215009416427,
2.1351183400534888,
-0.5317779614741334
],
[
1.2661209990583575,
2.1351183400534888,
5.362424288525867
],
[
3.6658665784575732,
0.97823435... | [
[
5.064485,
0,
3.101102672289892e-16
],
[
-2.5322430018832853,
4.2702366801069775,
-1.0635559229482667
],
[
0,
0,
11.7884045
]
] | [
56,
56,
12,
12,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.559092 | 0 | 0.007173 | 15 | 15 | [
"Ba",
"C",
"Mg",
"O"
] |
mp-756504 | mp-756504 | LiMn3CrO8 | # generated using pymatgen
data_LiMn3CrO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90454839
_cell_length_b 5.90454839
_cell_length_c 5.90454834
_cell_angle_alpha 59.20694405
_cell_angle_beta 59.20694405
_cell_angle_gamma 59.20694950
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiMn3CrO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83362975
_cell_length_b 5.83362975
_cell_length_c 14.54921023
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.8353453894472993,
0.5871837407673668,
4.434281867501907
],
[
4.253173597181938,
4.759021275397486,
4.32321247924432
],
[
5.918025921106888,
2.3905518912080597,
4.32321247924432
],
[
3.400871587393512,
2.3905518912080597,
2.8930680563219844
],
[
... | [
[
5.072136662656846,
0,
2.881781169809107
],
[
1.7174124818666139,
4.772532314379494,
2.881781169809107
],
[
0,
0,
5.90454834
]
] | [
3,
25,
25,
25,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.021911 | 1.1336 | 0.010674 | 160 | 160 | [
"Cr",
"Li",
"Mn",
"O"
] |
mp-27454 | mp-27454 | BaLi2Si | # generated using pymatgen
data_BaLi2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66525100
_cell_length_b 6.37400000
_cell_length_c 6.69409700
_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_BaLi2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66525100
_cell_length_b 6.37400000
_cell_length_c 6.69409700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-3.537367889271478e-16,
5.776960168,
3.537367889271478e-16
],
[
2.3326255,
0.597039832,
3.3470485
],
[
-1.6063095428741754e-16,
2.623302562,
5.3463208982140005
],
[
2.3326254999999994,
3.7506974379999996,
4.694824601786
],
[
2.3326254999999994,
... | [
[
4.665251,
0,
2.856642352184494e-16
],
[
-3.9029493488826143e-16,
6.374,
3.9029493488826143e-16
],
[
0,
0,
6.694097
]
] | [
56,
56,
3,
3,
3,
3,
14,
14
] | [
1,
1,
1
] | -0.25746 | 0 | 0 | 59 | 59 | [
"Ba",
"Li",
"Si"
] |
mp-1105893 | mp-1105893 | La3Cu3Bi4 | # generated using pymatgen
data_La3Cu3Bi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.78591086
_cell_length_b 8.78591086
_cell_length_c 8.78591086
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_La3Cu3Bi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.14509600
_cell_length_b 10.14509600
_cell_length_c 10.14509600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
6.730291911645911,
0.8967082721658733,
3.660796190611661
],
[
3.6240033370401066,
2.69012481649762,
-0.7321592389014127
],
[
-1.3165337598459274e-15,
1.7934165443317467,
2.196477714999999
],
[
0,
5.380249632995243,
-2.1964777150000017
],
[
3.6240... | [
[
8.283436198948813,
0,
-2.9286369546318003
],
[
-4.1417180994744065,
7.17366617732699,
-2.9286369526841
],
[
0,
0,
8.78591086
]
] | [
57,
57,
57,
57,
57,
57,
29,
29,
29,
29,
29,
29,
83,
83,
83,
83,
83,
83,
83,
83
] | [
1,
1,
1
] | -0.653928 | 0.3808 | 0 | 220 | 220 | [
"Bi",
"Cu",
"La"
] |
mp-555439 | mp-555439 | CsLi3F4 | # generated using pymatgen
data_CsLi3F4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89636671
_cell_length_b 5.89636671
_cell_length_c 7.98233879
_cell_angle_alpha 70.89824913
_cell_angle_beta 70.89824913
_cell_angle_gamma 57.28380402
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsLi3F4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.34968800
_cell_length_b 5.65265600
_cell_length_c 7.98233879
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.89300022
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.8263279994967774,
1.6089923707344698,
1.4891880695013255
],
[
2.496517218133109e-16,
3.1926512696224183,
4.563583730452195
],
[
2.8263279994967765,
4.795180628016967,
3.5825601750619733
],
[
-3.5854628470953565e-16,
3.763998846388483,
1.108002155715964... | [
[
5.652655998993555,
0,
3.4612535379242707e-16
],
[
-2.826327999496778,
4.801643640356887,
-1.9295669900464798
],
[
0,
0,
7.98233879
]
] | [
55,
55,
3,
3,
3,
3,
3,
3,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.021359 | 6.7392 | 0.066277 | 12 | 12 | [
"Cs",
"F",
"Li"
] |
mp-2049 | mp-2049 | ZrMo2 | # generated using pymatgen
data_ZrMo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39450349
_cell_length_b 5.39450349
_cell_length_c 5.39450349
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | # generated using pymatgen
data_ZrMo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62898000
_cell_length_b 7.62898000
_cell_length_c 7.62898000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
1.5572590210479373,
1.1011484138469199,
2.6972517449999995
],
[
3.1145180420958756,
2.2022968276938424,
5.394503490000001
],
[
5.450406573667783,
3.854019448464225,
9.4403811075
],
[
4.671777063143814,
1.6517226207703817,
8.091755234999999
],
[
5... | [
[
4.671777063143814,
0,
2.697251745
],
[
1.557259021047937,
4.404593655387686,
2.6972517450000004
],
[
0,
0,
5.39450349
]
] | [
40,
40,
42,
42,
42,
42
] | [
1,
1,
1
] | -0.138583 | 0 | 0 | 227 | 227 | [
"Zr",
"Mo"
] |
mp-1220757 | mp-1220757 | NaLa(MoO4)2 | # generated using pymatgen
data_NaLa(MoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09791537
_cell_length_b 7.09791537
_cell_length_c 7.09791537
_cell_angle_alpha 135.39041496
_cell_angle_beta 135.39041496
_cell_angle_gamma 64.92418450
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_NaLa(MoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38779400
_cell_length_b 5.38779400
_cell_length_c 11.97768600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.5287879257845725,
1.228394368771801,
1.5041091145941428
],
[
2.072907504278464,
2.4567887375436026,
-2.0448485707049313
],
[
0.6170270827723554,
3.685183106315404,
1.5041091139959928
],
[
0,
0,
0
],
[
0.9173160121443406,
0.3690440634213747,... | [
[
4.984668347290682,
0,
-2.0448485701067813
],
[
-0.838853338733753,
4.913577475087205,
-2.0448485713030817
],
[
0,
0,
7.097915369999999
]
] | [
11,
57,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.535839 | 3.5671 | 0 | 82 | 82 | [
"La",
"Mo",
"Na",
"O"
] |
mp-1227245 | mp-1227245 | CaCuGe | # generated using pymatgen
data_CaCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25306534
_cell_length_b 4.26160670
_cell_length_c 3.84048000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 60.06255069
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25721613
_cell_length_b 4.25721613
_cell_length_c 3.84048000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.8404799999999994,
3.6851959762008497,
2.1380456185725887
],
[
1.92024,
1.2296272551963812,
2.13677103993235
],
[
1.9202399999999997,
2.4563832804592813,
0.0038311539602593793
]
] | [
[
3.84048,
0,
2.3516157695947135e-16
],
[
-2.2568950883517624e-16,
3.6857893882923642,
-2.1221501764627115
],
[
0,
0,
4.261366914111399
]
] | [
20,
29,
32
] | [
1,
1,
1
] | -0.447707 | 0 | 0.022326 | 187 | 187 | [
"Ca",
"Cu",
"Ge"
] |
mp-559270 | mp-559270 | RbBa4Sb3O | # generated using pymatgen
data_RbBa4Sb3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.55673321
_cell_length_b 10.55673321
_cell_length_c 10.55673321
_cell_angle_alpha 129.12287568
_cell_angle_beta 129.12287568
_cell_angle_gamma 74.81294182
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_RbBa4Sb3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.06914200
_cell_length_b 9.06914200
_cell_length_c 16.77139800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.1684407339271323,
3.988741250232471,
-3.895586589572952
],
[
0,
0,
0
],
[
0.2696814762363747,
5.494594779467735,
3.8786732926499754
],
[
4.110573774551464,
0.0196964042936483,
5.330122108812084
],
[
2.2263076933028008,
7.957786096171295,
... | [
[
8.189856028414663,
0,
-3.8955865896466513
],
[
-1.852974560560399,
7.977482500464943,
-3.895586589499253
],
[
0,
0,
10.55673321
]
] | [
37,
37,
56,
56,
56,
56,
56,
56,
56,
56,
51,
51,
51,
51,
51,
51,
8,
8
] | [
1,
1,
1
] | -1.436436 | 1.0407 | 0 | 140 | 140 | [
"Ba",
"O",
"Rb",
"Sb"
] |
mp-1104675 | mp-1104675 | Tm3Pd4 | # generated using pymatgen
data_Tm3Pd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78928952
_cell_length_b 7.78928952
_cell_length_c 7.78928943
_cell_angle_alpha 114.28240451
_cell_angle_beta 114.28240451
_cell_angle_gamma 114.28240301
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Tm3Pd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.08616602
_cell_length_b 13.08616602
_cell_length_c 5.68454513
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9184930673765028,
4.883155200381631,
-2.416549670135241
],
[
0.8753487042459663,
5.72725871117829,
1.2134255469869946
],
[
4.331641630399483,
2.475752122789519,
-0.5839271894951895
],
[
0.8383982202511947,
1.6599278167930884,
5.619773808854225
],
[... | [
[
5.513783002512981,
0,
-1.382841391432901
],
[
-2.756891714885282,
6.54308301717472,
-3.2032239898481154
],
[
0,
0,
7.78928952
]
] | [
69,
69,
69,
69,
69,
69,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.981441 | 0 | 0 | 148 | 148 | [
"Pd",
"Tm"
] |
mp-1345 | mp-1345 | CaP | # generated using pymatgen
data_CaP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66208230
_cell_length_b 7.66208230
_cell_length_c 5.72137300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000256
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca... | # generated using pymatgen
data_CaP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66208230
_cell_length_b 7.66208230
_cell_length_c 5.72137300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca... | [
[
2.8606865,
4.814416934407184e-16,
4.9287570327918
],
[
2.8606865000000017,
4.268428689369416,
5.197703974319326
],
[
2.860686500000001,
2.3671290571451147,
1.3666627393684414
],
[
5.192258542419025e-32,
1.3155294054420861e-16,
2.3659437450878005
],
[... | [
[
5.721373,
0,
3.503330565589045e-16
],
[
2.5404688688227776e-15,
6.635557746514531,
-3.83104085352043
],
[
0,
0,
7.6620823
]
] | [
20,
20,
20,
20,
20,
20,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -1.090478 | 0.6971 | 0 | 189 | 189 | [
"Ca",
"P"
] |
mp-11713 | mp-11713 | SiC | # generated using pymatgen
data_SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.78008947
_cell_length_b 12.78008947
_cell_length_c 12.78008945
_cell_angle_alpha 13.90859424
_cell_angle_beta 13.90859424
_cell_angle_gamma 13.90859094
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09476436
_cell_length_b 3.09476436
_cell_length_c 37.96371266
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
4.20300834247448,
2.4506763465213703,
3.8823102839507793
],
[
2.9803844505622537,
1.7377928096694832,
1.1257847589413004
],
[
2.0635208436395334,
1.2031909789367572,
8.64260251073037
],
[
0.8409382180175509,
0.4903315034983079,
5.885738668024871
],
[... | [
[
3.071996690557507,
0,
0.37470661856716364
],
[
1.5131466698609701,
2.6734903819323783,
0.37470661856716364
],
[
0,
0,
12.78008945
]
] | [
14,
14,
14,
14,
14,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.201711 | 1.9728 | 0.00301 | 160 | 160 | [
"C",
"Si"
] |
mp-1104001 | mp-1104001 | Ba(MoSe)3 | # generated using pymatgen
data_Ba(MoSe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.09957825
_cell_length_b 9.09957825
_cell_length_c 4.53056000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000182
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ba(MoSe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.09957825
_cell_length_b 9.09957825
_cell_length_c 4.53056000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.3979200000000023,
5.2536438558002185,
1.668819597862844e-7
],
[
1.1326400000000012,
2.6268219279001093,
4.549789208440981
],
[
3.397920000000003,
7.620213401193624,
3.031110705233149
],
[
3.3979200000000005,
1.4453483489226946,
0.5339587478323555
],
... | [
[
4.53056,
0,
2.7741679011725167e-16
],
[
3.0170904632439903e-15,
7.880465783700327,
-4.54978887467706
],
[
0,
0,
9.09957825
]
] | [
56,
56,
42,
42,
42,
42,
42,
42,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.009353 | 0 | 0.06646 | 176 | 176 | [
"Ba",
"Mo",
"Se"
] |
mp-4009 | mp-4009 | BaPdS2 | # generated using pymatgen
data_BaPdS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38890262
_cell_length_b 6.38890262
_cell_length_c 5.73698400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 115.02885373
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaPdS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86279600
_cell_length_b 10.77842000
_cell_length_c 5.73698400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4342459999999997,
2.0179012151854048,
3.219671476262288
],
[
4.302738,
3.771050512076226,
0.4662486082267162
],
[
2.868492,
0,
1.7564447730898947e-16
],
[
0,
0,
0
],
[
1.4342459999999997,
1.9075753731672522,
0.014518473710496822
],
... | [
[
5.736984,
0,
3.5128895461797895e-16
],
[
-3.5447106016047484e-16,
5.78895172726163,
-2.7029825355109955
],
[
0,
0,
6.38890262
]
] | [
56,
56,
46,
46,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.47157 | 0.3863 | 0 | 63 | 63 | [
"Ba",
"Pd",
"S"
] |
mp-4452 | mp-4452 | Cd(GaS2)2 | # generated using pymatgen
data_Cd(GaS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54336148
_cell_length_b 6.54336148
_cell_length_c 6.54336148
_cell_angle_alpha 128.88539404
_cell_angle_beta 128.88539404
_cell_angle_gamma 75.19504957
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Cd(GaS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64579000
_cell_length_b 5.64579000
_cell_length_c 10.36882001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
0.39978326659971986,
3.718806682345106,
0.8360102623793031
],
[
1.9643133600362588,
2.4792044548967374,
-2.435670477568861
],
[
3.4188817873040813,
4.277589616025372,
-2.4457935449610115
],
[
2.8624288787636494,
0.651921686641826... | [
[
5.093373546909336,
0,
-2.4356704774651883
],
[
-1.1647468268368186,
4.958408909793475,
-2.435670477672533
],
[
0,
0,
6.54336148
]
] | [
48,
31,
31,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.972278 | 2.122 | 0 | 82 | 82 | [
"Cd",
"Ga",
"S"
] |
mp-570749 | mp-570749 | YbHg2 | # generated using pymatgen
data_YbHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97304585
_cell_length_b 4.97304585
_cell_length_c 3.56431900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999804
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97304585
_cell_length_b 4.97304585
_cell_length_c 3.56431900
_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
],
[
1.782159500000001,
2.8711894168965855,
-9.82189483258649e-8
],
[
1.7821595000000003,
1.4355947084482923,
2.4865228758905262
]
] | [
[
3.564319,
0,
2.1825159272450474e-16
],
[
1.648881889533088e-15,
4.306784125344878,
-2.4865230723284224
],
[
0,
0,
4.97304585
]
] | [
70,
80,
80
] | [
1,
1,
1
] | -0.489638 | 0 | 0.024715 | 191 | 191 | [
"Yb",
"Hg"
] |
mp-1105961 | mp-1105961 | ThTaN3 | # generated using pymatgen
data_ThTaN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69209000
_cell_length_b 5.76957000
_cell_length_c 8.08573700
_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_ThTaN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69209000
_cell_length_b 5.76957000
_cell_length_c 8.08573700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.87788085937,
3.13401311529,
2.0214342500000004
],
[
5.66025414063,
0.24922811529,
2.0214342500000004
],
[
2.81420914063,
2.63555688471,
6.06430275
],
[
0.031835859369999664,
5.52034188471,
6.06430275
],
[
-1.7664213582391486e-16,
2.884785,
... | [
[
5.69209,
0,
3.485399899479329e-16
],
[
-3.532842716478297e-16,
5.76957,
3.532842716478297e-16
],
[
0,
0,
8.085737
]
] | [
90,
90,
90,
90,
73,
73,
73,
73,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.678885 | 0.6518 | 0 | 62 | 62 | [
"N",
"Ta",
"Th"
] |
mp-1103810 | mp-1103810 | Y3AlC3 | # generated using pymatgen
data_Y3AlC3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58917900
_cell_length_b 7.05807300
_cell_length_c 9.99730500
_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_Y3AlC3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58917900
_cell_length_b 7.05807300
_cell_length_c 9.99730500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7945894999999998,
3.59658225861,
1.9890438081900004
],
[
1.7945894999999998,
3.46149074139,
8.008261191810002
],
[
1.7945894999999996,
6.990527241390001,
1.9890438081900006
],
[
1.7945895,
0.06754575861,
8.008261191810002
],
[
-3.24136744034938... | [
[
3.589179,
0,
2.1977382869584492e-16
],
[
-4.3218232537991786e-16,
7.058073,
4.3218232537991786e-16
],
[
0,
0,
9.997305
]
] | [
39,
39,
39,
39,
39,
39,
13,
13,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.391822 | 0 | 0 | 51 | 51 | [
"Al",
"C",
"Y"
] |
mp-5659 | mp-5659 | Ti3SiC2 | # generated using pymatgen
data_Ti3SiC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07510248
_cell_length_b 3.07510248
_cell_length_c 17.73591300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001022
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ti3SiC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07510248
_cell_length_b 3.07510248
_cell_length_c 17.73591300
_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,
8.8679565
],
[
0,
0,
0
],
[
1.822578382669831e-16,
1.7754113360327084,
11.260371540483002
],
[
1.5375510024863885,
0.887705668016354,
6.475541459517001
],
[
1.5375510024863885,
0.887705668016354,
2.3924150404830025
],
[
1.82... | [
[
3.075102004972777,
0,
8.71105501170428e-16
],
[
-1.5375510024863883,
2.663117004049062,
1.8829572045910438e-16
],
[
0,
0,
17.735913
]
] | [
22,
22,
22,
22,
22,
22,
14,
14,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.812626 | 0 | 0 | 194 | 194 | [
"Ti",
"Si",
"C"
] |
mp-1220594 | mp-1220594 | NbCrNi | # generated using pymatgen
data_NbCrNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91615647
_cell_length_b 4.91615647
_cell_length_c 7.88458500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 121.63744462
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NbCrNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79398400
_cell_length_b 8.58441000
_cell_length_c 7.88458500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.396992001263979,
1.398057013411012,
6.396369581250002
],
[
-1.961351951046045e-15,
2.8881131488453917,
5.4365317416900005
],
[
-1.961351951046045e-15,
2.8881131488453917,
2.448053258310001
],
[
2.396992001263979,
1.398057013411012,
1.488215418750001
... | [
[
4.793984002527959,
0,
1.3580251420512152e-15
],
[
-2.396992001263981,
4.292205002489904,
3.0102776425465255e-16
],
[
0,
0,
7.884585
]
] | [
41,
41,
41,
41,
24,
24,
24,
24,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.098311 | 0 | 0.050247 | 38 | 38 | [
"Cr",
"Nb",
"Ni"
] |
mp-1186829 | mp-1186829 | Rb2Np2O5 | # generated using pymatgen
data_Rb2Np2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35455100
_cell_length_b 4.35455100
_cell_length_c 8.93884900
_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_Rb2Np2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35455100
_cell_length_b 4.35455100
_cell_length_c 8.93884900
_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,
4.4694245
],
[
2.1772755,
2.1772755,
2.318987718372
],
[
2.1772755,
2.1772755,
6.619861281628
],
[
2.1772755,
0,
2.1112488676120003
],
[
2.1772755,
0,
6.8276001323880005
],
[
2.1772755,
2.177... | [
[
4.354551,
0,
2.6663934719369527e-16
],
[
-2.6663934719369527e-16,
4.354551,
2.6663934719369527e-16
],
[
0,
0,
8.938849
]
] | [
37,
37,
93,
93,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.844228 | 0 | 0.072776 | 123 | 123 | [
"Np",
"O",
"Rb"
] |
mp-753650 | mp-753650 | BaLaCl5 | # generated using pymatgen
data_BaLaCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57513500
_cell_length_b 7.77929200
_cell_length_c 13.06369246
_cell_angle_alpha 87.07234465
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaLaCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77929200
_cell_length_b 4.57513500
_cell_length_c 13.06369246
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.92765535
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.4313512500000005,
0.4295479057087529,
10.99383407438115
],
[
1.1437837499999997,
7.339590724195073,
1.6725311016323334
],
[
1.1437837499999999,
3.3908250167442637,
8.368400189761791
],
[
3.43135125,
4.378313613159562,
4.29796498625169
],
[
1.14... | [
[
4.575135,
0,
2.801462216708513e-16
],
[
-4.757225377621887e-16,
7.769138629903826,
-0.3973272839865175
],
[
0,
0,
13.06369246
]
] | [
56,
56,
57,
57,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.834948 | 3.9103 | 0.075573 | 11 | 11 | [
"Ba",
"Cl",
"La"
] |
mp-1225724 | mp-1225724 | Dy(CuS)3 | # generated using pymatgen
data_Dy(CuS)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42979941
_cell_length_b 7.42979941
_cell_length_c 7.42979949
_cell_angle_alpha 53.40710426
_cell_angle_beta 53.40710426
_cell_angle_gamma 53.40711237
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Dy(CuS)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67752355
_cell_length_b 6.67752355
_cell_length_c 19.05385318
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
6.8290954340279395,
4.61230657550783,
8.713348606993577
],
[
1.3641706016792037,
0.9213479438122789,
4.7178666595166465
],
[
5.857285315870695,
5.316751863126319,
5.730771571765511
],
[
6.365360508025754,
1.5743523790191682,
4.714908922567739
],
[
... | [
[
5.96532202451714,
0,
3.0007078882551124
],
[
2.2279440111900035,
5.533654519320109,
3.0007078882551124
],
[
0,
0,
7.42979949
]
] | [
66,
66,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.068036 | 1.4382 | 0 | 148 | 148 | [
"Cu",
"Dy",
"S"
] |
mp-1229030 | mp-1229030 | AgGeBiTe3 | # generated using pymatgen
data_AgGeBiTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55471917
_cell_length_b 7.55471917
_cell_length_c 7.55471917
_cell_angle_alpha 146.46736555
_cell_angle_beta 131.97921324
_cell_angle_gamma 59.83895164
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_AgGeBiTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35860400
_cell_length_b 6.14806600
_cell_length_c 13.09576201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.0032589021063215945,
0.00530371244811716,
0.010816982516211493
],
[
1.124331485554527,
1.829797490442157,
3.731893019455202
],
[
2.2840321468547957,
3.717156678524261,
0.026464613050172506
],
[
2.6712498714678032,
0.9513958556457892,
1.3117217987731966... | [
[
4.1733164630195665,
0,
-1.2573219745663706
],
[
-0.7536920072774844,
5.565280638107707,
-2.5016625184100034
],
[
0,
0,
7.55471917
]
] | [
47,
32,
83,
52,
52,
52
] | [
1,
1,
1
] | -0.308431 | 0 | 0.046319 | 44 | 44 | [
"Ag",
"Bi",
"Ge",
"Te"
] |
mp-975073 | mp-975073 | NdAu3 | # generated using pymatgen
data_NdAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99574759
_cell_length_b 4.99574759
_cell_length_c 4.99574759
_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_NdAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06505400
_cell_length_b 7.06505400
_cell_length_c 7.06505400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
2.884296215889924,
2.0395054132064625,
4.99574759
],
[
1.4421481079449636,
1.019752706603231,
2.4978737950000007
],
[
4.326444323834886,
3.059258119809695,
7.493621384999998
],
[
0,
0,
0
]
] | [
[
4.326444323834886,
0,
2.4978737949999994
],
[
1.4421481079449614,
4.079010826412928,
2.4978737949999994
],
[
0,
0,
4.99574759
]
] | [
60,
79,
79,
79
] | [
1,
1,
1
] | -0.635703 | 0 | 0.042552 | 225 | 225 | [
"Au",
"Nd"
] |
mp-1218833 | mp-1218833 | Sr2FeCoO6 | # generated using pymatgen
data_Sr2FeCoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48352600
_cell_length_b 5.48352600
_cell_length_c 3.83704100
_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_Sr2FeCoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48352600
_cell_length_b 5.48352600
_cell_length_c 3.83704100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9185205,
5.483526,
2.741763
],
[
1.9185205000000003,
2.7417629999999997,
2.853600635697112e-16
],
[
0,
0,
0
],
[
-1.6788456409853223e-16,
2.741763,
2.741763
],
[
3.837041,
1.3788435797520002,
1.3788435797520004
],
[
3.8370409999... | [
[
3.837041,
0,
2.34950998942358e-16
],
[
-3.3576912819706446e-16,
5.483526,
3.3576912819706446e-16
],
[
0,
0,
5.483526
]
] | [
38,
38,
26,
27,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.07611 | 0 | 0.038389 | 123 | 123 | [
"Co",
"Fe",
"O",
"Sr"
] |
mp-1212038 | mp-1212038 | InFe(CuSe2)2 | # generated using pymatgen
data_InFe(CuSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98337491
_cell_length_b 6.98337491
_cell_length_c 6.98337491
_cell_angle_alpha 131.61972061
_cell_angle_beta 131.61972061
_cell_angle_gamma 70.83030403
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_InFe(CuSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72310000
_cell_length_b 5.72310000
_cell_length_c 11.38254600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.083549598122412,
2.5565823308855977,
-2.345132117926431
],
[
0,
0,
0
],
[
0.515045248447616,
3.8348734963283966,
1.1465553370224177
],
[
3.652053947797208,
1.2782911654427989,
1.1465553371247204
],
[
-0.15030168706307198,
3.2479333248036815... | [
[
5.220558297472003,
0,
-2.3451321178241273
],
[
-1.0534591012271797,
5.113164661771195,
-2.3451321180287334
],
[
0,
0,
6.983374909999999
]
] | [
49,
26,
29,
29,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.531425 | 0 | 0.054027 | 121 | 121 | [
"Cu",
"Fe",
"In",
"Se"
] |
mp-1215272 | mp-1215272 | ZrCuF6 | # generated using pymatgen
data_ZrCuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75589728
_cell_length_b 5.75589728
_cell_length_c 5.75589728
_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_ZrCuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.14006800
_cell_length_b 8.14006800
_cell_length_c 8.14006800
_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
],
[
3.323168844035835,
2.3498352246455996,
5.755897280000001
],
[
4.153276482262921,
1.1758857444353537,
7.19368588516032
],
[
4.153276482262921,
1.1758857444353537,
4.318108674839681
],
[
1.6629535675816598,
1.1758857444353537,
... | [
[
4.984753266053752,
0,
2.8779486400000005
],
[
1.6615844220179175,
4.699670449291198,
2.8779486400000005
],
[
0,
0,
5.75589728
]
] | [
40,
29,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.170483 | 0 | 0.010929 | 225 | 225 | [
"Cu",
"F",
"Zr"
] |
mp-1223939 | mp-1223939 | InMo6(SeS)4 | # generated using pymatgen
data_InMo6(SeS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70757600
_cell_length_b 6.74600341
_cell_length_c 6.80200459
_cell_angle_alpha 90.02208892
_cell_angle_beta 90.00893719
_cell_angle_gamma 90.25037456
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_InMo6(SeS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70757600
_cell_length_b 6.74600341
_cell_length_c 6.80200459
_cell_angle_alpha 90.02208892
_cell_angle_beta 90.00893719
_cell_angle_gamma 90.25037456
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
6.727711755575409,
6.729073650992312,
6.7994592055952
],
[
1.5780660822284862,
3.008816742598436,
2.852907980703121
],
[
3.7551597916115482,
3.941064967285384,
1.6198542394879496
],
[
2.8225663730410053,
5.192288147875613,
3.7965190335213084
],
[
... | [
[
6.707575918399594,
0,
-0.0010462704481506635
],
[
0.029479405609064927,
6.745938497235399,
0.002600748732602452
],
[
0,
0,
6.80200459
]
] | [
49,
42,
42,
42,
42,
42,
42,
34,
34,
34,
34,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.827645 | 0 | 0.048753 | 1 | 1 | [
"In",
"Mo",
"S",
"Se"
] |
mp-19026 | mp-19026 | Na4FeO3 | # generated using pymatgen
data_Na4FeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23089062
_cell_length_b 6.23089062
_cell_length_c 8.35257610
_cell_angle_alpha 68.77606864
_cell_angle_beta 68.77606864
_cell_angle_gamma 55.85570450
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na4FeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.01045800
_cell_length_b 5.83659200
_cell_length_c 8.35257610
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.18801029
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.9661369107326201,
1.1088259726474623,
7.4209298903707275
],
[
1.9899305955599567,
3.8929535134668325,
-1.4661245287243378
],
[
1.9919121185447366,
2.0730613357583083,
4.327014495338867
],
[
-1.198334050360099,
3.082061935511603,
5.715590204301166
],
... | [
[
5.836592002299395,
0,
3.5738818567724976e-16
],
[
-2.918296001149696,
5.021902248423727,
-2.2556693408729913
],
[
0,
0,
8.3525761
]
] | [
11,
11,
11,
11,
11,
11,
11,
11,
26,
26,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.531174 | 1.072 | 0.015301 | 9 | 9 | [
"Fe",
"Na",
"O"
] |
mp-1178212 | mp-1178212 | FeSnO3 | # generated using pymatgen
data_FeSnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40807925
_cell_length_b 9.35795655
_cell_length_c 5.73359968
_cell_angle_alpha 72.59211206
_cell_angle_beta 63.06976741
_cell_angle_gamma 89.12547730
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_FeSnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36828241
_cell_length_b 5.40807925
_cell_length_c 5.68941588
_cell_angle_alpha 91.79967216
_cell_angle_beta 116.39280917
_cell_angle_gamma 119.36712136
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.296909969953995,
4.462563000067658,
3.3097754621566775
],
[
5.385013904087107,
0.36685413966577785,
3.2084382309745725
],
[
2.599203746763732,
4.457453584031557,
7.95010599535425
],
[
2.674747334843891,
0.3710411563985751,
7.844579167732976
],
[
... | [
[
5.407449306601459,
0,
0.08254193368205769
],
[
2.5708960009472386,
4.829315724103229,
1.7153334019189685
],
[
0,
0,
9.357956550000003
]
] | [
26,
26,
26,
26,
50,
50,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.858815 | 0.8562 | 0 | 2 | 2 | [
"Fe",
"O",
"Sn"
] |
mp-12787 | mp-12787 | SiO2 | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48573979
_cell_length_b 7.48573979
_cell_length_c 8.93702179
_cell_angle_alpha 53.68457803
_cell_angle_beta 53.68457803
_cell_angle_gamma 39.29954108
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si... | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.09962601
_cell_length_b 5.03445600
_cell_length_c 8.93702179
_cell_angle_alpha 90.00000000
_cell_angle_beta 128.96538493
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.124534364032417,
4.66352370092932,
7.439128101585941
],
[
5.99211968336794,
5.694215415217701,
9.703372944419078
],
[
2.517313157801441,
2.2416357098353594,
3.9528052372889335
],
[
0.6497278384659189,
1.21094399554698,
1.688560394455798
],
[
1.... | [
[
4.744635545573007,
0,
1.6835025342307322
],
[
1.8972119762608513,
6.905159410764679,
2.18074767743763
],
[
0,
0,
7.527683127206512
]
] | [
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.256814 | 5.7554 | 0.010365 | 15 | 15 | [
"O",
"Si"
] |
mp-863035 | mp-863035 | PuSb3 | # generated using pymatgen
data_PuSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31779528
_cell_length_b 6.31779528
_cell_length_c 5.84677500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999246
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PuSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31779528
_cell_length_b 6.31779528
_cell_length_c 5.84677500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4616937500000013,
3.647581082728957,
-4.800137206858903e-7
],
[
4.385081250000001,
1.8237905413644793,
3.15889739999314
],
[
4.385081250000002,
4.5267611986802,
-1.522778792050308
],
[
4.385081250000001,
1.8892263221980943,
0.0000029102795736855663
]... | [
[
5.846775,
0,
3.5801171445423833e-16
],
[
2.0947522140201235e-15,
5.471371624093435,
-3.1588983600205816
],
[
0,
0,
6.31779528
]
] | [
94,
94,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.485584 | 0 | 0 | 194 | 194 | [
"Pu",
"Sb"
] |
mp-1095057 | mp-1095057 | VCo3 | # generated using pymatgen
data_VCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99173671
_cell_length_b 4.99173671
_cell_length_c 4.00930700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000935
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_VCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99173671
_cell_length_b 4.99173671
_cell_length_c 4.00930700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
3.0069802500000007,
2.881980261711214,
4.703054377799471e-7
],
[
1.0023267500000004,
1.440990130855607,
2.495868590152718
],
[
3.0069802500000002,
0.7055130910372989,
1.221984749344541
],
[
3.0069802500000002,
0.7055130910372983,
3.7697521909184117
],
... | [
[
4.009307,
0,
2.4549924921745386e-16
],
[
1.6550789131369275e-15,
4.322970392566821,
-2.4958676495418426
],
[
0,
0,
4.99173671
]
] | [
23,
23,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.165672 | 0 | 0.006813 | 194 | 194 | [
"Co",
"V"
] |
mp-753268 | mp-753268 | Li6CuF8 | # generated using pymatgen
data_Li6CuF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83628149
_cell_length_b 5.83628149
_cell_length_c 5.98314077
_cell_angle_alpha 62.57039479
_cell_angle_beta 62.57039479
_cell_angle_gamma 58.72180139
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li6CuF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.17320600
_cell_length_b 5.72316400
_cell_length_c 5.98314077
_cell_angle_alpha 90.00000000
_cell_angle_beta 121.90764863
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.1717910307409498e-15,
1.3564033148190708,
4.953699836211895
],
[
1.5235772644025224e-15,
4.318023069784325,
0.30303791257802837
],
[
0,
0,
2.991570385
],
[
-1.4307910001166795,
2.159011534892163,
1.6473041487890143
],
[
2.861582000233361,
2... | [
[
5.723164000466721,
0,
3.504427237083465e-16
],
[
-2.8615820002333594,
4.318023069784326,
-2.6885324724219717
],
[
0,
0,
5.98314077
]
] | [
3,
3,
3,
3,
3,
3,
29,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.842606 | 0.4071 | 0.052738 | 12 | 12 | [
"Cu",
"F",
"Li"
] |
mp-1227223 | mp-1227223 | CaMnV4(CuO6)2 | # generated using pymatgen
data_CaMnV4(CuO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43806000
_cell_length_b 6.43806000
_cell_length_c 6.43806000
_cell_angle_alpha 110.50823942
_cell_angle_beta 108.98245334
_cell_angle_gamma 108.92797718
_symmetry_Int_Tables_number 1
_chemical_formula_str... | # generated using pymatgen
data_CaMnV4(CuO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33858599
_cell_length_b 7.47880599
_cell_length_c 7.48378800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0,
0,
0
],
[
3.043973468601179,
1.2185419484961269e-17,
2.171948502500303
],
[
7.810397099124983e-17,
1.3713078161318957e-16,
3.21903
],
[
4.536143884227625,
2.619873135744364,
3.299710154727488
],
[
1.4921704156264464,
2.619873135744364,
... | [
[
6.087946937202358,
0,
-2.094162994999394
],
[
-3.1036061059494653,
5.239746271488728,
-2.088373700546237
],
[
0,
0,
6.43806
]
] | [
20,
25,
23,
23,
23,
23,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.224869 | 0 | 0.053631 | 71 | 71 | [
"Ca",
"Cu",
"Mn",
"O",
"V"
] |
mp-18889 | mp-18889 | VAg3O4 | # generated using pymatgen
data_VAg3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84125592
_cell_length_b 5.84125592
_cell_length_c 10.29693533
_cell_angle_alpha 66.47177400
_cell_angle_beta 66.47177400
_cell_angle_gamma 51.79740414
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_VAg3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.50921000
_cell_length_b 5.10270400
_cell_length_c 10.29693533
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.34464576
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.303986059809967,
1.310045077755869,
8.210584022688675
],
[
3.971283606046935,
3.9301352332676105,
3.7972762944792895
],
[
4.884815938301476,
3.2135300953745274,
10.258008731691753
],
[
4.127522928642408,
0.5934399398627872,
5.048290268747401
],
[
... | [
[
4.919128910746139,
0,
1.3563771083388643
],
[
2.356140755110764,
5.24018031102348,
1.0532719368724222
],
[
0,
0,
9.598211271956677
]
] | [
23,
23,
47,
47,
47,
47,
47,
47,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.245944 | 0.9686 | 0 | 15 | 15 | [
"Ag",
"O",
"V"
] |
mp-1190037 | mp-1190037 | Nb3FeSe6 | # generated using pymatgen
data_Nb3FeSe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05617664
_cell_length_b 6.05617664
_cell_length_c 12.64023500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000695
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Nb3FeSe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05617664
_cell_length_b 6.05617664
_cell_length_c 12.64023500
_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,
6.3201175
],
[
0,
0,
0
],
[
3.0280880019016996,
1.748267667900004,
12.626570905965002
],
[
-1.7044209008537057e-15,
3.496535335800008,
0.013664094035000802
],
[
-1.7044209008537057e-15,
3.496535335800008,
6.3064534059650015
],
[... | [
[
6.056176003803399,
0,
1.7155750360275228e-15
],
[
-3.028088001901701,
5.244803003700011,
3.7083386686234864e-16
],
[
0,
0,
12.640235
]
] | [
41,
41,
41,
41,
41,
41,
26,
26,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.037375 | 0 | 0.014319 | 182 | 182 | [
"Fe",
"Nb",
"Se"
] |
mp-1226509 | mp-1226509 | CeZnCuP2 | # generated using pymatgen
data_CeZnCuP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00393438
_cell_length_b 4.00393438
_cell_length_c 6.65384100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000631
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CeZnCuP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00393438
_cell_length_b 4.00393438
_cell_length_c 6.65384100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.0019669990611417,
1.1558363328014964,
0.06564014146500166
],
[
0,
0,
4.1737215748650005
],
[
7.386928113187073e-17,
2.3116726656029933,
2.401391178423
],
[
7.386928113187073e-17,
2.3116726656029933,
4.913182886718
],
[
0,
0,
1.753739564... | [
[
4.0039339981222835,
0,
1.1342221904988495e-15
],
[
-2.0019669990611417,
3.46750899840449,
2.451702711231521e-16
],
[
0,
0,
6.653841
]
] | [
58,
30,
29,
15,
15
] | [
1,
1,
1
] | -0.735688 | 0 | 0 | 156 | 156 | [
"Ce",
"Cu",
"P",
"Zn"
] |
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