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-1205875 | mp-1205875 | Ba2InReO6 | # generated using pymatgen
data_Ba2InReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90742602
_cell_length_b 5.90742602
_cell_length_c 5.90742602
_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_Ba2InReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.35436200
_cell_length_b 8.35436200
_cell_length_c 8.35436200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.115981004297199,
3.6175448605601135,
8.861139029999999
],
[
1.7053270014324,
1.2058482868533722,
2.9537130100000004
],
[
0,
0,
0
],
[
3.410654002864799,
2.411696573706742,
5.907426019999999
],
[
2.5954906429100983,
3.5645116529043026,
4... | [
[
5.1159810042972,
0,
2.9537130099999995
],
[
1.7053270014323987,
4.823393147413484,
2.953713009999999
],
[
0,
0,
5.907426019999999
]
] | [
56,
56,
49,
75,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.491162 | 0 | 0.034702 | 225 | 225 | [
"Ba",
"In",
"O",
"Re"
] |
mp-8714 | mp-8714 | Rb2MnS2 | # generated using pymatgen
data_Rb2MnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.20710626
_cell_length_b 8.20710626
_cell_length_c 8.20710626
_cell_angle_alpha 133.91683299
_cell_angle_beta 128.32171446
_cell_angle_gamma 71.71825772
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Rb2MnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42450800
_cell_length_b 7.15407000
_cell_length_c 13.30305800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.829765325265244,
1.2034879515050358,
4.301973447205065
],
[
2.7559868916837287,
5.097265170134673,
-1.7274871163370478
],
[
0.2279588551105377,
3.064106649078363,
0.5359473764885103
],
[
4.357793361838434,
3.2366464725613446,
2.038538954379508
],
[... | [
[
5.911967371143909,
0,
-2.5145466454275742
],
[
-1.3262151541949363,
6.3007531216397075,
-3.1180732837044065
],
[
0,
0,
8.20710626
]
] | [
37,
37,
37,
37,
25,
25,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.198511 | 1.1074 | 0 | 72 | 72 | [
"Mn",
"Rb",
"S"
] |
mp-1190311 | mp-1190311 | NaH2(SO2)2 | # generated using pymatgen
data_NaH2(SO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.21140476
_cell_length_b 8.21140476
_cell_length_c 5.47208302
_cell_angle_alpha 75.78771026
_cell_angle_beta 75.78771026
_cell_angle_gamma 46.54433042
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_NaH2(SO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.08662399
_cell_length_b 6.48864000
_cell_length_c 5.47208302
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.50128672
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
-0.45751728959537535,
5.038396264206593,
2.2207543510931336
],
[
5.007762342120545,
1.8456191817502283,
1.668685388105725
],
[
3.687620442815937,
3.0788938631794855,
-0.8556325386362945
],
[
1.0604886137959633,
1.9994681821937332,
5.526318519227861
],
... | [
[
5.304597388301058,
0,
-1.3434802290327588
],
[
-0.6492900616157765,
5.925245539900054,
-2.5636569044090507
],
[
0,
0,
8.21140476
]
] | [
11,
11,
1,
1,
1,
1,
16,
16,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.630749 | 3.7876 | 0.034326 | 5 | 5 | [
"H",
"Na",
"O",
"S"
] |
mp-505332 | mp-505332 | LaFeSi | # generated using pymatgen
data_LaFeSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10139000
_cell_length_b 4.10139000
_cell_length_c 7.17982200
_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_LaFeSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10139000
_cell_length_b 4.10139000
_cell_length_c 7.17982200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.050695,
0,
4.96617518007
],
[
-1.255688533888741e-16,
2.050695,
2.21364681993
],
[
0,
0,
0
],
[
2.050695,
2.050695,
2.511377067777482e-16
],
[
2.050695,
0,
1.112204686554
],
[
-1.255688533888741e-16,
2.050695,
6.06761731... | [
[
4.10139,
0,
2.511377067777482e-16
],
[
-2.511377067777482e-16,
4.10139,
2.511377067777482e-16
],
[
0,
0,
7.179822
]
] | [
57,
57,
26,
26,
14,
14
] | [
1,
1,
1
] | -0.558513 | 0 | 0 | 129 | 129 | [
"La",
"Fe",
"Si"
] |
mp-1112037 | mp-1112037 | K2CuSbBr6 | # generated using pymatgen
data_K2CuSbBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73132311
_cell_length_b 7.73132311
_cell_length_c 7.73132311
_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_K2CuSbBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.93374200
_cell_length_b 10.93374200
_cell_length_c 10.93374200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
6.6955222181257135,
4.734449164021885,
11.596984665
],
[
2.231840739375237,
1.5781497213406264,
3.865661554999999
],
[
0,
0,
0
],
[
4.463681478750476,
3.1562994426812554,
7.73132311
],
[
5.617061063407768,
1.5251743914946643,
9.7290351510... | [
[
6.6955222181257135,
0,
3.8656615549999995
],
[
2.2318407393752375,
6.3125988853625135,
3.865661555000001
],
[
0,
0,
7.73132311
]
] | [
19,
19,
29,
51,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.296373 | 0.4312 | 0.02395 | 225 | 225 | [
"Br",
"Cu",
"K",
"Sb"
] |
mp-28099 | mp-28099 | SBr | # generated using pymatgen
data_SBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75365386
_cell_length_b 4.75365386
_cell_length_c 14.25809500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 108.49930724
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55468800
_cell_length_b 7.71585000
_cell_length_c 14.25809500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SB... | [
[
1.7107802136162598,
3.6330138347617407,
13.633291019005002
],
[
2.902467985244134,
2.7751104586131268,
0.6248039809949989
],
[
0.08810428291926273,
1.379003514150163,
7.7538514809949985
],
[
1.2797920545471375,
0.5211001380015493,
6.5042435190050005
],... | [
[
4.75365386,
0,
2.91077349195173e-16
],
[
-1.508301998606006,
4.508020641223155,
2.91077349195173e-16
],
[
0,
0,
14.258095
]
] | [
16,
16,
16,
16,
35,
35,
35,
35
] | [
1,
1,
1
] | -0.563549 | 2.3074 | 0 | 41 | 41 | [
"Br",
"S"
] |
mp-21365 | mp-21365 | InSbS3 | # generated using pymatgen
data_InSbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89272700
_cell_length_b 9.54115700
_cell_length_c 13.50801300
_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_InSbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89272700
_cell_length_b 9.54115700
_cell_length_c 13.50801300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.919545249999999,
8.125277924671,
0.5976485271720007
],
[
0.9731817499999998,
1.415879075329,
12.910364472828
],
[
2.9195452499999996,
3.3546994246710002,
6.156357972828
],
[
0.9731817499999996,
6.186457575329,
7.351655027172
],
[
2.919545249999... | [
[
3.892727,
0,
2.3836078302522393e-16
],
[
-5.842273690106182e-16,
9.541157,
5.842273690106182e-16
],
[
0,
0,
13.508013
]
] | [
49,
49,
49,
49,
51,
51,
51,
51,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.700003 | 1.5012 | 0 | 62 | 62 | [
"In",
"S",
"Sb"
] |
mp-696132 | mp-696132 | Zr5ZnPb3 | # generated using pymatgen
data_Zr5ZnPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.83727778
_cell_length_b 8.83727778
_cell_length_c 5.95635200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999839
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Zr5ZnPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.83727778
_cell_length_b 8.83727778
_cell_length_c 5.95635200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.956352000000002,
5.102204787961745,
-1.4337093716538507e-7
],
[
2.978176000000001,
2.5511023939808735,
4.418638818314532
],
[
5.956352000000001,
2.5511023939808735,
4.418638818314532
],
[
2.9781760000000017,
5.102204787961745,
-1.4337093760947428e-7
... | [
[
5.956352,
0,
3.647213705697468e-16
],
[
2.9301212320058324e-15,
7.653307181942617,
-4.418639105056407
],
[
0,
0,
8.83727778
]
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
30,
30,
82,
82,
82,
82,
82,
82
] | [
1,
1,
1
] | -0.330033 | 0 | 0 | 193 | 193 | [
"Pb",
"Zn",
"Zr"
] |
mp-570005 | mp-570005 | SbBr3 | # generated using pymatgen
data_SbBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17013800
_cell_length_b 8.74564800
_cell_length_c 10.34172000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SbBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17013800
_cell_length_b 8.74564800
_cell_length_c 10.34172000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.4282150611119993,
4.382452958448,
2.5854300000000006
],
[
7.013284061111999,
8.736019041552,
7.756290000000002
],
[
3.7419229388879995,
4.363195041551999,
7.756290000000001
],
[
0.15685393888799998,
0.009628958447999998,
2.58543
],
[
4.57935920... | [
[
7.170138,
0,
4.3904432755724023e-16
],
[
-5.355164914834725e-16,
8.745648,
5.355164914834725e-16
],
[
0,
0,
10.34172
]
] | [
51,
51,
51,
51,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.0087 | 3.119 | 0 | 62 | 62 | [
"Br",
"Sb"
] |
mp-777475 | mp-777475 | Li3FeF6 | # generated using pymatgen
data_Li3FeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13397048
_cell_length_b 5.13397048
_cell_length_c 9.52792200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000622
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li3FeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13397048
_cell_length_b 5.13397048
_cell_length_c 9.52792200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.540941532244384e-16,
2.964099331529782,
5.118075749052001
],
[
2.540941532244384e-16,
2.964099331529782,
2.381980500000002
],
[
2.5669849986641937,
1.4820496657648905,
7.145941500000001
],
[
2.5669849986641937,
1.4820496657648905,
4.409846250948001
]... | [
[
5.1339699973283865,
0,
1.4543353359610834e-15
],
[
-2.566984998664193,
4.446148997294673,
3.1436502576245007e-16
],
[
0,
0,
9.527922
]
] | [
3,
3,
3,
3,
3,
3,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.959895 | 4.009 | 0.025393 | 163 | 163 | [
"F",
"Fe",
"Li"
] |
mp-865987 | mp-865987 | Li2AgPd | # generated using pymatgen
data_Li2AgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35631234
_cell_length_b 4.35631234
_cell_length_c 4.35631234
_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_Li2AgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16075599
_cell_length_b 6.16075599
_cell_length_c 6.16075599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2575590510865438,
0.8892285327658147,
2.1781561699999994
],
[
3.772677153259633,
2.667685598297446,
6.534468509999999
],
[
2.515118102173089,
1.77845706553163,
4.356312339999999
],
[
0,
0,
0
]
] | [
[
3.772677153259633,
0,
2.1781561699999994
],
[
1.2575590510865435,
3.556914131063262,
2.1781561699999994
],
[
0,
0,
4.35631234
]
] | [
3,
3,
47,
46
] | [
1,
1,
1
] | -0.34014 | 0 | 0 | 225 | 225 | [
"Li",
"Ag",
"Pd"
] |
mp-864970 | mp-864970 | MnSiTc2 | # generated using pymatgen
data_MnSiTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21485705
_cell_length_b 4.21485705
_cell_length_c 4.21485705
_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_MnSiTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96070800
_cell_length_b 5.96070800
_cell_length_c 5.96070800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.6501732786199383,
2.58106227781809,
6.3222855749999995
],
[
1.216724426206646,
0.8603540926060294,
2.1074285249999996
],
[
0,
0,
0
],
[
2.4334488524132927,
1.7207081852120596,
4.214857049999999
]
] | [
[
3.6501732786199383,
0,
2.1074285249999996
],
[
1.216724426206646,
3.4414163704241205,
2.107428525
],
[
0,
0,
4.21485705
]
] | [
25,
14,
43,
43
] | [
1,
1,
1
] | -0.368464 | 0 | 0 | 225 | 225 | [
"Mn",
"Si",
"Tc"
] |
mp-1186978 | mp-1186978 | ScCdPt2 | # generated using pymatgen
data_ScCdPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65316001
_cell_length_b 4.65316001
_cell_length_c 4.65316001
_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_ScCdPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58056199
_cell_length_b 6.58056199
_cell_length_c 6.58056199
_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
],
[
2.6865031843559017,
1.89964461933731,
4.65316001
],
[
1.343251592177952,
0.9498223096686544,
2.3265800050000007
],
[
4.029754776533852,
2.849466929005966,
6.979740014999999
]
] | [
[
4.029754776533853,
0,
2.3265800049999994
],
[
1.3432515921779495,
3.7992892386746226,
2.326580005
],
[
0,
0,
4.653160009999999
]
] | [
21,
48,
78,
78
] | [
1,
1,
1
] | -0.817245 | 0 | 0.009696 | 225 | 225 | [
"Cd",
"Pt",
"Sc"
] |
mp-1207253 | mp-1207253 | Ce2Ge6Pd | # generated using pymatgen
data_Ce2Ge6Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12196100
_cell_length_b 4.15852900
_cell_length_c 11.29665742
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.51201236
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ce2Ge6Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12196100
_cell_length_b 22.21412399
_cell_length_c 4.15852900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.161716154649813,
2.0792645,
5.742491836640167
],
[
0.46205348699323895,
2.0792645,
2.4901044761751554
],
[
2.005964388093691,
2.0792645,
10.810568565005
],
[
1.549909016694396,
2.0792645,
8.352789208993508
],
[
4.028905874986728,
0,
10.... | [
[
4.0527808067191105,
0,
-0.7520174321185604
],
[
-2.5463646145057215e-16,
4.158529,
2.5463646145057215e-16
],
[
0,
0,
11.29665742
]
] | [
58,
58,
32,
32,
32,
32,
32,
32,
46
] | [
1,
1,
1
] | -0.505988 | 0 | 0.019362 | 38 | 38 | [
"Ce",
"Ge",
"Pd"
] |
mp-570843 | mp-570843 | Tm(GeRh)2 | # generated using pymatgen
data_Tm(GeRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91528272
_cell_length_b 5.91528272
_cell_length_c 5.91528272
_cell_angle_alpha 139.16699511
_cell_angle_beta 139.16699511
_cell_angle_gamma 59.12030960
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Tm(GeRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12699800
_cell_length_b 4.12699800
_cell_length_c 10.29067800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
1.2643231219830329,
1.4535152527103754,
3.396667660269561
],
[
2.06754267288297,
2.3769278267658733,
-0.3607253358132726
],
[
2.766839648141971,
0.957610769869062,
1.51797116214042
],
[
0.5650261467240323,
2.8728323096071873,
... | [
[
3.867746398850939,
0,
-1.4396701979473046
],
[
-0.5358806039849366,
3.83044307947625,
-1.4396701975964075
],
[
0,
0,
5.91528272
]
] | [
69,
32,
32,
45,
45
] | [
1,
1,
1
] | -0.854468 | 0 | 0 | 139 | 139 | [
"Ge",
"Rh",
"Tm"
] |
mp-1177875 | mp-1177875 | Li2Ti3NbO8 | # generated using pymatgen
data_Li2Ti3NbO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04898257
_cell_length_b 6.04898257
_cell_length_c 6.04898220
_cell_angle_alpha 60.07893126
_cell_angle_beta 60.07893126
_cell_angle_gamma 60.07893294
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li2Ti3NbO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05619783
_cell_length_b 6.05619783
_cell_length_c 14.80807561
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
6.111271735569201,
4.323902952248867,
10.568215248679442
],
[
0.8762570754937236,
0.6199774318010064,
1.515310362178407
],
[
0.8723973200309476,
2.4719401920249364,
4.533126952714462
],
[
2.621367085500514,
6.191081622239445e-17,
4.533126952714461
],
... | [
[
5.242734171001028,
0,
3.0172717054289238
],
[
1.7447946400618952,
4.943880384049873,
3.0172717054289238
],
[
0,
0,
6.0489822
]
] | [
3,
3,
22,
22,
22,
41,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.082722 | 0 | 0.05827 | 166 | 166 | [
"Li",
"Nb",
"O",
"Ti"
] |
mp-1205612 | mp-1205612 | Rb3SmF6 | # generated using pymatgen
data_Rb3SmF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96847510
_cell_length_b 6.96847510
_cell_length_c 6.96847510
_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_Rb3SmF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.85491200
_cell_length_b 9.85491200
_cell_length_c 9.85491200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0116254874131,
1.4224340233575006,
3.484237550000001
],
[
6.034876462239306,
4.267302070072495,
10.45271265
],
[
4.023250974826205,
2.8448680467149976,
6.9684751
],
[
0,
0,
0
],
[
6.213090387420207,
4.393318345069783,
6.968475100000001
... | [
[
6.034876462239306,
0,
3.484237550000001
],
[
2.011625487413102,
5.6897360934299925,
3.4842375500000005
],
[
0,
0,
6.968475099999999
]
] | [
37,
37,
37,
62,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.489854 | 5.6869 | 0.032585 | 225 | 225 | [
"F",
"Rb",
"Sm"
] |
mp-568115 | mp-568115 | Zr5Si3 | # generated using pymatgen
data_Zr5Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01803302
_cell_length_b 8.01803302
_cell_length_c 5.57493200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999191
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zr5Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01803302
_cell_length_b 8.01803302
_cell_length_c 5.57493200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.181199000000001,
1.7535091915492143,
-1.0123891688277455
],
[
4.181199,
1.223436328397705e-16,
2.02477784247456
],
[
1.3937330000000008,
1.7535091915492143,
1.012388673646814
],
[
2.787466000000002,
4.629213899842696,
-6.536317192684296e-7
],
[
... | [
[
5.574932,
0,
3.4136613146320763e-16
],
[
2.658489515636295e-15,
6.943820849764044,
-4.009017490447579
],
[
0,
0,
8.01803302
]
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.793401 | 0 | 0.023194 | 193 | 193 | [
"Si",
"Zr"
] |
mp-1068024 | mp-1068024 | Ho2InNi2 | # generated using pymatgen
data_Ho2InNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36275119
_cell_length_b 7.36275145
_cell_length_c 3.60998900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 148.98338351
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ho2InNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93727700
_cell_length_b 14.18937200
_cell_length_c 3.60998900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.8049945000000005,
2.42512767669136,
1.3770551222633811
],
[
1.8049945000000003,
1.3687996631646187,
4.932954420181049
],
[
0,
0,
0
],
[
4.886719142325398e-16,
3.038772660349026,
3.5885421762253125
],
[
1.214381344124433e-16,
0.7551546795069... | [
[
3.609989,
0,
2.2104807369035774e-16
],
[
6.10110048644983e-16,
3.7939273398559794,
-1.052741907555571
],
[
0,
0,
7.362751449999999
]
] | [
67,
67,
49,
28,
28
] | [
1,
1,
1
] | -0.536185 | 0 | 0 | 65 | 65 | [
"Ho",
"In",
"Ni"
] |
mp-865761 | mp-865761 | ThZnRh2 | # generated using pymatgen
data_ThZnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72523399
_cell_length_b 4.72523399
_cell_length_c 4.72523399
_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_ThZnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68248999
_cell_length_b 6.68248999
_cell_length_c 6.68248999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7281151161104695,
1.9290686984592387,
4.7252339899999996
],
[
0,
0,
0
],
[
1.364057558055235,
0.96453434922962,
2.3626169950000007
],
[
4.092172674165704,
2.893603047688859,
7.087850985
]
] | [
[
4.092172674165705,
0,
2.3626169949999998
],
[
1.3640575580552343,
3.8581373969184782,
2.3626169949999998
],
[
0,
0,
4.72523399
]
] | [
90,
30,
45,
45
] | [
1,
1,
1
] | -0.677064 | 0 | 0.003322 | 225 | 225 | [
"Rh",
"Th",
"Zn"
] |
mp-1078948 | mp-1078948 | Nd(BIr)2 | # generated using pymatgen
data_Nd(BIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14771405
_cell_length_b 6.15216981
_cell_length_c 5.59163196
_cell_angle_alpha 74.81142640
_cell_angle_beta 56.16582923
_cell_angle_gamma 49.02274437
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nd(BIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00428600
_cell_length_b 9.43472000
_cell_length_c 10.73989400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.2724750706762646,
2.290737066169686,
-1.46498924299626
],
[
3.334392204323957,
1.1453685330848429,
1.6110956620992078
],
[
-1.3843051560287867,
3.766544421049508,
-1.464989243119271
],
[
-2.2564961035617603,
4.251035310544396,
1.6110956618403462
],
... | [
[
5.3963093379716485,
0,
-1.4649892428053244
],
[
-2.8513591966191196,
4.581474132339373,
-1.4649892431871963
],
[
0,
0,
6.15216981
]
] | [
60,
60,
5,
5,
5,
5,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.732523 | 0 | 0 | 70 | 70 | [
"B",
"Ir",
"Nd"
] |
mp-11594 | mp-11594 | PrB2Ir3 | # generated using pymatgen
data_PrB2Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53790353
_cell_length_b 5.53790353
_cell_length_c 3.17678900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999433
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrB2Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53790353
_cell_length_b 5.53790353
_cell_length_c 3.17678900
_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
],
[
6.120561022623253e-16,
1.5986551382344767,
2.768951606796823
],
[
3.176789000000001,
3.197310276468952,
-3.164063544901066e-7
],
[
1.5883945000000008,
2.397982707351714,
-1.3844761198047655
],
[
1.5883945000000008,
2.397982707351... | [
[
3.176789,
0,
1.9452222402082605e-16
],
[
1.836168306786975e-15,
4.795965414703428,
-2.7689522396095314
],
[
0,
0,
5.53790353
]
] | [
59,
5,
5,
77,
77,
77
] | [
1,
1,
1
] | -0.621123 | 0 | 0 | 191 | 191 | [
"Pr",
"B",
"Ir"
] |
mp-753499 | mp-753499 | Li2Ni3O3F2 | # generated using pymatgen
data_Li2Ni3O3F2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.70394096
_cell_length_b 10.70394096
_cell_length_c 10.70394096
_cell_angle_alpha 164.13937831
_cell_angle_beta 164.13937831
_cell_angle_gamma 22.50311305
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Li2Ni3O3F2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95361400
_cell_length_b 2.95361400
_cell_length_c 20.99642200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.006569607473926,
2.0458916866908505,
3.70064829659127
],
[
0.8620319923595623,
0.8789249474630529,
6.188281099110524
],
[
2.581308281008565,
2.6318933234267563,
7.826532836707907
],
[
1.4343007999167443,
1.462408317076952,
10.296435177850897
],
[
... | [
[
2.925367447867161,
0,
-0.40750578207887833
],
[
-0.05676584803367229,
2.924816634153905,
-0.40750578221932465
],
[
0,
0,
10.70394096
]
] | [
3,
3,
28,
28,
28,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -1.943453 | 2.2242 | 0.053776 | 139 | 139 | [
"F",
"Li",
"Ni",
"O"
] |
mp-22951 | mp-22951 | BaIF | # generated using pymatgen
data_BaIF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72223000
_cell_length_b 4.72223000
_cell_length_c 8.09880900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba... | # generated using pymatgen
data_BaIF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72223000
_cell_length_b 4.72223000
_cell_length_c 8.09880900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba... | [
[
-1.4457659635844014e-16,
2.361115,
6.7153218537659995
],
[
2.361115,
0,
1.3834871462340002
],
[
2.361115,
0,
5.2775969836589995
],
[
-1.4457659635844014e-16,
2.361115,
2.821212016341
],
[
2.361115,
2.361115,
2.891531927168803e-16
],
[... | [
[
4.72223,
0,
2.891531927168803e-16
],
[
-2.891531927168803e-16,
4.72223,
2.891531927168803e-16
],
[
0,
0,
8.098809
]
] | [
56,
56,
53,
53,
9,
9
] | [
1,
1,
1
] | -3.147391 | 4.0286 | 0 | 129 | 129 | [
"Ba",
"F",
"I"
] |
mp-1079056 | mp-1079056 | ZrTi(PbO3)2 | # generated using pymatgen
data_ZrTi(PbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69315100
_cell_length_b 5.69315100
_cell_length_c 4.43006000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_ZrTi(PbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69315100
_cell_length_b 5.69315100
_cell_length_c 4.43006000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.42091260844,
2.8465755,
2.8465755000000006
],
[
2.3815781057,
0,
1.458296002032461e-16
],
[
4.3618370760000005,
2.8465755,
4.4138796940659637e-16
],
[
4.3618370760000005,
5.693151,
2.8465755000000006
],
[
2.8194718164599997,
4.3191488582070... | [
[
4.43006,
0,
2.712629399515362e-16
],
[
-3.486049574606277e-16,
5.693151,
3.486049574606277e-16
],
[
0,
0,
5.693151
]
] | [
40,
22,
82,
82,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.784398 | 2.5043 | 0.018797 | 99 | 99 | [
"O",
"Pb",
"Ti",
"Zr"
] |
mp-5473 | mp-5473 | CaMgSi | # generated using pymatgen
data_CaMgSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42821200
_cell_length_b 7.47838300
_cell_length_c 8.32176300
_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_CaMgSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42821200
_cell_length_b 7.47838300
_cell_length_c 8.32176300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.107053,
0.146434217523,
1.4977841917920003
],
[
3.3211589999999998,
7.331948782477,
6.823978808208001
],
[
1.1070529999999998,
3.885625717523,
2.6630973082080005
],
[
3.321159,
3.5927572824769998,
5.6586656917920015
],
[
3.3211589999999998,
... | [
[
4.428212,
0,
2.7114978258729497e-16
],
[
-4.57918890187399e-16,
7.478383,
4.57918890187399e-16
],
[
0,
0,
8.321763
]
] | [
20,
20,
20,
20,
12,
12,
12,
12,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.412668 | 0.0159 | 0 | 62 | 62 | [
"Ca",
"Mg",
"Si"
] |
mp-1218147 | mp-1218147 | SrLaTiFeO6 | # generated using pymatgen
data_SrLaTiFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58476472
_cell_length_b 5.58477956
_cell_length_c 9.67304234
_cell_angle_alpha 73.22031492
_cell_angle_beta 73.22026461
_cell_angle_gamma 60.00305329
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SrLaTiFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89809817
_cell_length_b 7.89809817
_cell_length_c 7.89809817
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.4580281723480872,
4.167500215242828,
4.83638716336932
],
[
2.9164482468237574,
1.7860660775838717,
-0.0001773295654523788
],
[
-0.4862654741132098,
2.9767926720736955,
8.060889372204532
],
[
0.9721565437964765,
0.5953728229052572,
3.224341000786941
]... | [
[
5.346990353012327,
0,
-1.6122831322652038
],
[
-2.9168488961022887,
4.762830172676533,
-4.108517753032736e-7
],
[
0,
0,
9.67304234
]
] | [
38,
38,
57,
57,
22,
22,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.158232 | 1.8126 | 0.044357 | 216 | 216 | [
"Fe",
"La",
"O",
"Sr",
"Ti"
] |
mp-20244 | mp-20244 | ZrPbS3 | # generated using pymatgen
data_ZrPbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81662600
_cell_length_b 9.22525500
_cell_length_c 14.17110900
_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_ZrPbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81662600
_cell_length_b 9.22525500
_cell_length_c 14.17110900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9541564999999999,
1.5292981971150001,
13.480423318449
],
[
2.8624694999999996,
7.695956802885001,
0.6906856815510006
],
[
0.9541564999999996,
6.141925697115,
7.776240181551
],
[
2.8624695,
3.083329302885,
6.394868818449001
],
[
0.95415649999999... | [
[
3.816626,
0,
2.337009407221283e-16
],
[
-5.648839503534058e-16,
9.225255,
5.648839503534058e-16
],
[
0,
0,
14.171109
]
] | [
40,
40,
40,
40,
82,
82,
82,
82,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.420402 | 1.2471 | 0.002771 | 62 | 62 | [
"Pb",
"S",
"Zr"
] |
mp-978912 | mp-978912 | TbYIr2 | # generated using pymatgen
data_TbYIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86731296
_cell_length_b 4.86731296
_cell_length_c 4.86731296
_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_TbYIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88342000
_cell_length_b 6.88342000
_cell_length_c 6.88342000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8101444476861532,
1.9870721950726047,
4.86731296
],
[
0,
0,
0
],
[
4.215216671529229,
2.980608292608907,
7.300969439999999
],
[
1.4050722238430782,
0.9935360975363019,
2.4336564800000007
]
] | [
[
4.21521667152923,
0,
2.4336564800000002
],
[
1.405072223843076,
3.9741443901452094,
2.43365648
],
[
0,
0,
4.867312959999999
]
] | [
65,
39,
77,
77
] | [
1,
1,
1
] | -0.800639 | 0 | 0.01055 | 225 | 225 | [
"Ir",
"Tb",
"Y"
] |
mp-1216819 | mp-1216819 | TmUTe6 | # generated using pymatgen
data_TmUTe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.09233714
_cell_length_b 13.09233714
_cell_length_c 4.36746100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 160.83663972
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_TmUTe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35853000
_cell_length_b 25.81938000
_cell_length_c 4.36746100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.7255806978101569,
2.1837305,
4.298248207535676
],
[
3.571947103089312,
1.0439593498465689e-31,
8.067425350378356
],
[
1.8219132810072352,
4.367461,
10.792783653161251
],
[
2.4751073882836754,
2.1837305,
1.5698857212979866
],
[
3.035780061076365... | [
[
4.297725496272297,
0,
-0.725492459722237
],
[
1.6721124478384192e-15,
4.367461,
2.674298567025449e-16
],
[
0,
0,
13.09233714
]
] | [
69,
92,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.014057 | 0 | 0.000198 | 38 | 38 | [
"Te",
"Tm",
"U"
] |
mp-571100 | mp-571100 | CsAgBr2 | # generated using pymatgen
data_CsAgBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36992800
_cell_length_b 5.36992800
_cell_length_c 10.43071600
_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_CsAgBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36992800
_cell_length_b 5.36992800
_cell_length_c 10.43071600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.684964,
0,
7.371981548012
],
[
-1.644066284212937e-16,
2.684964,
3.058734451988
],
[
2.684964,
0,
1.04265437136
],
[
-1.644066284212937e-16,
2.684964,
9.38806162864
],
[
0,
0,
0
],
[
2.684964,
0,
3.703696914416
],
[
... | [
[
5.369928,
0,
3.288132568425874e-16
],
[
-3.288132568425874e-16,
5.369928,
3.288132568425874e-16
],
[
0,
0,
10.430716
]
] | [
55,
55,
47,
47,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.357248 | 1.8386 | 0.004946 | 129 | 129 | [
"Ag",
"Br",
"Cs"
] |
mp-3862 | mp-3862 | Ca(AlGe)2 | # generated using pymatgen
data_Ca(AlGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20449657
_cell_length_b 4.20449657
_cell_length_c 7.17580300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000891
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ca(AlGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20449657
_cell_length_b 4.20449657
_cell_length_c 7.17580300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
-1.4424580041969776e-16,
2.4274673354690792,
4.509891724258001
],
[
2.102248001880541,
1.2137336677345394,
2.665911275742001
],
[
2.102248001880541,
1.2137336677345394,
5.314586272678001
],
[
-1.4424580041969776e-16,
2.4274673354... | [
[
4.204496003761082,
0,
1.1910367827156948e-15
],
[
-2.1022480018805414,
3.641201003203619,
2.5745116332382634e-16
],
[
0,
0,
7.175803
]
] | [
20,
13,
13,
32,
32
] | [
1,
1,
1
] | -0.390841 | 0 | 0 | 164 | 164 | [
"Ca",
"Al",
"Ge"
] |
mp-7429 | mp-7429 | Ca(ZnSb)2 | # generated using pymatgen
data_Ca(ZnSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49650650
_cell_length_b 4.49650650
_cell_length_c 7.48537100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000734
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ca(ZnSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49650650
_cell_length_b 4.49650650
_cell_length_c 7.48537100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.24825300056965,
1.2980296670968405,
2.7397655519360002
],
[
4.808380361386902e-16,
2.5960593341936806,
4.745605448064
],
[
2.24825300056965,
1.2980296670968405,
5.5606201279150005
],
[
4.808380361386902e-16,
2.5960593341936806,... | [
[
4.496506001139299,
0,
1.2737564826481136e-15
],
[
-2.2482530005696497,
3.894089001290522,
2.753316146285134e-16
],
[
0,
0,
7.485371
]
] | [
20,
30,
30,
51,
51
] | [
1,
1,
1
] | -0.523428 | 0 | 0 | 164 | 164 | [
"Ca",
"Zn",
"Sb"
] |
mp-1112589 | mp-1112589 | Cs2HgPdF6 | # generated using pymatgen
data_Cs2HgPdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45417937
_cell_length_b 6.45417937
_cell_length_c 6.45417937
_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_Cs2HgPdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.12758800
_cell_length_b 9.12758800
_cell_length_c 9.12758800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.8631610983338152,
1.3174538470748167,
3.2270896850000015
],
[
5.589483295001445,
3.952361541224448,
9.681269055000001
],
[
3.72632219666763,
2.634907694149632,
6.45417937
],
[
0,
0,
0
],
[
2.767118421056826,
3.9914266826979112,
4.792789... | [
[
5.589483295001445,
0,
3.2270896849999997
],
[
1.8631610983338147,
5.269815388299264,
3.2270896850000006
],
[
0,
0,
6.45417937
]
] | [
55,
55,
80,
46,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.158945 | 0 | 0.057318 | 225 | 225 | [
"Cs",
"F",
"Hg",
"Pd"
] |
mp-1217964 | mp-1217964 | TaB2Mo3C2 | # generated using pymatgen
data_TaB2Mo3C2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.92919694
_cell_length_b 8.92919694
_cell_length_c 3.10013900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 159.77675797
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_TaB2Mo3C2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13533400
_cell_length_b 17.58101000
_cell_length_c 3.10013900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.5500695000000009,
2.1126224343405147,
2.9170804083249346
],
[
1.5500695000000007,
1.6321013159210391,
0.222615771390718
],
[
5.573838869222049e-16,
1.4558544739667993,
8.163529647830396
],
[
3.7408312179196365e-16,
0.9770834774280258,
5.478878609793529... | [
[
3.100139,
0,
1.898287651630938e-16
],
[
1.1817393036615153e-15,
3.0866347102318596,
-0.5504593167719488
],
[
0,
0,
8.92919694
]
] | [
73,
5,
5,
42,
42,
42,
6,
6
] | [
1,
1,
1
] | -0.410293 | 0 | 0.006041 | 38 | 38 | [
"B",
"C",
"Mo",
"Ta"
] |
mp-753983 | mp-753983 | In2HgO4 | # generated using pymatgen
data_In2HgO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66567359
_cell_length_b 6.66567359
_cell_length_c 6.66567359
_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_In2HgO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.42668599
_cell_length_b 9.42668599
_cell_length_c 9.42668599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.772642662275018,
2.0409373859307154,
9.998510385
],
[
6.7347497726541885,
4.762187233838334,
11.664928782499999
],
[
6.7347497726541885,
4.762187233838334,
8.3320919875
],
[
3.848428441516679,
4.762187233838334,
9.998510385
],
[
1.9242142207583... | [
[
5.772642662275019,
0,
3.332836794999999
],
[
1.9242142207583393,
5.44249969581524,
3.3328367950000004
],
[
0,
0,
6.66567359
]
] | [
49,
49,
49,
49,
80,
80,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.603249 | 0.3618 | 0.005526 | 227 | 227 | [
"Hg",
"In",
"O"
] |
mp-545346 | mp-545346 | LiGaAs2O7 | # generated using pymatgen
data_LiGaAs2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36613995
_cell_length_b 5.36613995
_cell_length_c 4.77544062
_cell_angle_alpha 81.21420597
_cell_angle_beta 81.21420597
_cell_angle_gamma 102.05739831
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LiGaAs2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74986400
_cell_length_b 8.34393000
_cell_length_c 4.77544062
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.05527160
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.607056963218228,
3.866871885097604,
0.1316508647508206
],
[
1.9834193204898143,
1.933235050031892,
2.5667972372637506
],
[
4.0226709791742685,
1.3029579581340747,
0.019414441230149494
],
[
-0.37938842510004883,
4.225846208454204,
3.0207017241379037
]... | [
[
4.719406948942514,
0,
-0.7294046650653552
],
[
-1.0026062838895267,
5.151090177167144,
-1.1209409392039351
],
[
0,
0,
5.36613995
]
] | [
3,
31,
33,
33,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.935186 | 2.5453 | 0.026722 | 5 | 5 | [
"As",
"Ga",
"Li",
"O"
] |
mp-38407 | mp-38407 | Li5SiAs3 | # generated using pymatgen
data_Li5SiAs3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32757693
_cell_length_b 7.32757693
_cell_length_c 8.54600969
_cell_angle_alpha 73.24727086
_cell_angle_beta 73.24727086
_cell_angle_gamma 48.42324012
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li5SiAs3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.36604200
_cell_length_b 6.01019600
_cell_length_c 8.54600969
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.42372281
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.496033947443987,
0,
2.1365024225
],
[
4.496365861831453,
2.061950873392354,
-0.07300822247653145
],
[
1.4770777892611533,
4.228747996038762,
6.384632125388731
],
[
-1.491267862016282,
4.278533479175122,
6.506903367424099
],
[
4.482175789076326,... | [
[
6.010195999630347,
0,
3.680183646597766e-16
],
[
-3.005097999815175,
6.3404843525674766,
-2.112114545052433
],
[
0,
0,
8.54600969
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.520009 | 0 | 0.025874 | 15 | 15 | [
"As",
"Li",
"Si"
] |
mp-1226281 | mp-1226281 | CrAg(PSe3)2 | # generated using pymatgen
data_CrAg(PSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38107207
_cell_length_b 6.38107207
_cell_length_c 7.35060062
_cell_angle_alpha 81.96469240
_cell_angle_beta 81.96469240
_cell_angle_gamma 119.99811376
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_CrAg(PSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38125400
_cell_length_b 11.05223599
_cell_length_c 7.35060062
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.23386546
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
3.09318509992122,
1.7879160024257987,
6.458633236911337
],
[
-0.12763574225142613,
3.573383149850478,
6.458633236911336
],
[
2.822384496995897,
5.084942918200247,
4.501127759998931
],
[
0.15354649808234105,
0.2706011568961549,
1.0655380938237413
],
[... | [
[
6.318423454473437,
0,
-0.8919673830886636
],
[
-3.3479056036677575,
5.3585448602181245,
-0.8919673830886637
],
[
0,
0,
7.35060062
]
] | [
24,
47,
15,
15,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.521869 | 0.7251 | 0 | 5 | 5 | [
"Ag",
"Cr",
"P",
"Se"
] |
mp-27857 | mp-27857 | PdBr2 | # generated using pymatgen
data_PdBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39353973
_cell_length_b 7.39353973
_cell_length_c 6.64543301
_cell_angle_alpha 77.99048066
_cell_angle_beta 77.99048066
_cell_angle_gamma 37.84904671
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_PdBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.98778800
_cell_length_b 4.79578000
_cell_length_c 6.64543301
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.70691832
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0312359144814245,
3.2413365022840797,
-1.4690608436865888
],
[
2.2682759673368484,
6.863277288723651e-17,
-0.7776892613211278
],
[
2.3000392557277105,
1.2516161596649795,
4.493027244641846
],
[
3.3588458767636,
1.989720342619101,
0.18769476141920569
... | [
[
4.536551934673697,
0,
-1.5553785226422572
],
[
-0.474080105710848,
6.482673004568159,
-1.382743164730922
],
[
0,
0,
7.39353973
]
] | [
46,
46,
35,
35,
35,
35
] | [
1,
1,
1
] | -0.69478 | 0.9432 | 0 | 15 | 15 | [
"Br",
"Pd"
] |
mp-10379 | mp-10379 | Hf3(Cu2Ge)2 | # generated using pymatgen
data_Hf3(Cu2Ge)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39214752
_cell_length_b 6.39214752
_cell_length_c 3.99482000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999505
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Hf3(Cu2Ge)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39214752
_cell_length_b 6.39214752
_cell_length_c 3.99482000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.99741,
1.1931510031678022e-16,
3.7630955979091203
],
[
1.9974100000000012,
3.2589365472127376,
4.510599439493542
],
[
1.9974100000000008,
2.2768258659658906,
1.3145257643418116
],
[
1.99741,
0,
1.2230608815424573e-16
],
[
3.9948200000000016,
... | [
[
3.99482,
0,
2.4461217630849147e-16
],
[
2.1194046699792013e-15,
5.535762413178629,
-3.1960742382555263
],
[
0,
0,
6.39214752
]
] | [
72,
72,
72,
29,
29,
29,
29,
32,
32
] | [
1,
1,
1
] | -0.434848 | 0 | 0 | 189 | 189 | [
"Hf",
"Cu",
"Ge"
] |
mp-1186456 | mp-1186456 | Pm2CoNi | # generated using pymatgen
data_Pm2CoNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85378176
_cell_length_b 4.85378176
_cell_length_c 4.85378176
_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_Pm2CoNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86428399
_cell_length_b 6.86428399
_cell_length_c 6.86428399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.2034983085855435,
2.9723221587070205,
7.280672640000001
],
[
1.4011661028618478,
0.9907740529023393,
2.4268908799999998
],
[
2.8023322057236952,
1.9815481058046804,
4.85378176
],
[
0,
0,
0
]
] | [
[
4.203498308585544,
0,
2.42689088
],
[
1.401166102861848,
3.963096211609361,
2.4268908800000006
],
[
0,
0,
4.85378176
]
] | [
61,
61,
27,
28
] | [
1,
1,
1
] | -0.125002 | 0 | 0 | 225 | 225 | [
"Co",
"Ni",
"Pm"
] |
mp-1078778 | mp-1078778 | Ce(SbPd)2 | # generated using pymatgen
data_Ce(SbPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67372100
_cell_length_b 4.67372100
_cell_length_c 10.47085100
_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_Ce(SbPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67372100
_cell_length_b 4.67372100
_cell_length_c 10.47085100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.4309143656894417e-16,
2.3368605,
2.52378921653
],
[
2.3368605,
0,
7.947061783470001
],
[
0,
0,
5.2354255
],
[
2.3368605,
2.3368605,
5.2354255
],
[
-1.4309143656894417e-16,
2.3368605,
9.124152969486
],
[
2.3368605,
0,
1.... | [
[
4.673721,
0,
2.8618287313788833e-16
],
[
-2.8618287313788833e-16,
4.673721,
2.8618287313788833e-16
],
[
0,
0,
10.470851
]
] | [
58,
58,
51,
51,
51,
51,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.782766 | 0 | 0.05432 | 129 | 129 | [
"Ce",
"Pd",
"Sb"
] |
mp-976971 | mp-976971 | NaPd3 | # generated using pymatgen
data_NaPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95359260
_cell_length_b 4.95359260
_cell_length_c 4.95359260
_cell_angle_alpha 132.17852646
_cell_angle_beta 132.17852646
_cell_angle_gamma 69.94720949
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01551000
_cell_length_b 4.01551000
_cell_length_c 8.11810800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
0,
0,
0
],
[
2.5727706109366695,
0.8998176110474648,
0.8492582831118569
],
[
0.3765298808333844,
2.699452833142394,
0.8492582830720077
],
[
1.474650245885027,
1.7996352220949297,
-1.627538016908068
]
] | [
[
3.670890975988312,
0,
-1.6275380168682185
],
[
-0.7215904842182579,
3.5992704441898584,
-1.627538016947917
],
[
0,
0,
4.9535926
]
] | [
11,
46,
46,
46
] | [
1,
1,
1
] | 0.001323 | 0 | 0.008718 | 139 | 139 | [
"Na",
"Pd"
] |
mp-1228272 | mp-1228272 | Ba3UIn2O9 | # generated using pymatgen
data_Ba3UIn2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09127175
_cell_length_b 6.09127175
_cell_length_c 7.51729900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999724
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ba3UIn2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09127175
_cell_length_b 6.09127175
_cell_length_c 7.51729900
_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,
3.7586495
],
[
-2.2542234760732284e-16,
3.516797335665798,
1.4967919557870009
],
[
3.0456360020559647,
1.7583986678328989,
6.020507044213001
],
[
0,
0,
0
],
[
-2.2542234760732284e-16,
3.516797335665798,
4.984074479186001
],
[
... | [
[
6.091272004111929,
0,
1.7255169237725147e-15
],
[
-3.0456360020559647,
5.275196003498697,
3.729828225687098e-16
],
[
0,
0,
7.517299
]
] | [
56,
56,
56,
92,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.96595 | 1.4273 | 0.005641 | 164 | 164 | [
"Ba",
"In",
"O",
"U"
] |
mp-1187573 | mp-1187573 | YbMg | # generated using pymatgen
data_YbMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97502600
_cell_length_b 3.97502600
_cell_length_c 3.85955700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb... | # generated using pymatgen
data_YbMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97502600
_cell_length_b 3.97502600
_cell_length_c 3.85955700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb... | [
[
1.9297784999999996,
1.987513,
1.9875130000000003
],
[
0,
0,
0
]
] | [
[
3.859557,
0,
2.3632970630883807e-16
],
[
-2.4340014337137536e-16,
3.975026,
2.4340014337137536e-16
],
[
0,
0,
3.975026
]
] | [
70,
12
] | [
1,
1,
1
] | -0.057802 | 0 | 0.005567 | 123 | 123 | [
"Mg",
"Yb"
] |
mp-25448 | mp-25448 | LiCrPO4F | # generated using pymatgen
data_LiCrPO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20330500
_cell_length_b 5.35509863
_cell_length_c 7.28399711
_cell_angle_alpha 106.97999773
_cell_angle_beta 108.37660223
_cell_angle_gamma 98.10905652
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LiCrPO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20330500
_cell_length_b 5.35509863
_cell_length_c 7.28399711
_cell_angle_alpha 106.97999773
_cell_angle_beta 108.37660223
_cell_angle_gamma 98.10905652
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.5325639269821947,
3.0465792883989997,
-0.027871363182829154
],
[
3.0899009083122153,
1.903248310333396,
4.107575216443047
],
[
0,
0,
0
],
[
0,
0,
3.641998555
],
[
0.7459027852487902,
3.1807493152902397,
4.011624028876221
],
[
2.... | [
[
4.937961595313053,
0,
-1.6404018429148304
],
[
-1.3154967600186427,
4.949827598732395,
-1.5638914138249516
],
[
0,
0,
7.28399711
]
] | [
3,
3,
24,
24,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.757804 | 2.2821 | 0 | 2 | 2 | [
"Cr",
"F",
"Li",
"O",
"P"
] |
mp-1224358 | mp-1224358 | HfSb4Mo | # generated using pymatgen
data_HfSb4Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68122700
_cell_length_b 5.51536555
_cell_length_c 7.63298852
_cell_angle_alpha 87.53511438
_cell_angle_beta 76.04620369
_cell_angle_gamma 109.49500940
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HfSb4Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.39834550
_cell_length_b 3.68122700
_cell_length_c 8.45631382
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.77464956
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9735842329732975,
4.566153089312575,
7.323077354964282
],
[
4.296275632049873,
3.9233111946246906,
5.60814990622949
],
[
0.9373287695104873,
1.211289592948413,
3.8606095994903473
],
[
1.9097311652830815,
1.5640863351362597,
7.580062071819732
],
[
... | [
[
3.5725958250721987,
0,
0.8876887383569162
],
[
1.6170772178019457,
5.151595902455304,
1.1248886214773535
],
[
0,
0,
7.63298852
]
] | [
72,
51,
51,
51,
51,
42
] | [
1,
1,
1
] | -0.339024 | 0.1391 | 0 | 8 | 8 | [
"Hf",
"Mo",
"Sb"
] |
mp-1070613 | mp-1070613 | Sr(SbRu)2 | # generated using pymatgen
data_Sr(SbRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54380421
_cell_length_b 6.54380421
_cell_length_c 6.54380421
_cell_angle_alpha 139.83609429
_cell_angle_beta 139.83609429
_cell_angle_gamma 58.10225073
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr(SbRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49381200
_cell_length_b 4.49381200
_cell_length_c 11.44101401
_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
],
[
2.3271277992220782,
2.6620487794897123,
-0.1784167465428705
],
[
1.3293600271209094,
1.520681949174686,
3.636195508422503
],
[
3.024421582637386,
1.0456826821660994,
1.7288893807509036
],
[
0.6320662437056013,
3.1370480464982986,... | [
[
4.22059925210328,
0,
-1.5430127244380092
],
[
-0.5641114257602915,
4.182730728664398,
-1.5430127236823579
],
[
0,
0,
6.54380421
]
] | [
38,
51,
51,
44,
44
] | [
1,
1,
1
] | -0.510351 | 0 | 0.022314 | 139 | 139 | [
"Ru",
"Sb",
"Sr"
] |
mp-7714 | mp-7714 | Li4UO5 | # generated using pymatgen
data_Li4UO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29196253
_cell_length_b 5.29196253
_cell_length_c 5.29196253
_cell_angle_alpha 100.23596671
_cell_angle_beta 100.23596671
_cell_angle_gamma 130.13531347
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li4UO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78650600
_cell_length_b 6.78650600
_cell_length_c 4.46163000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8265428425389723,
1.1028806279761803,
4.503649583432204
],
[
3.242207754215294,
3.6959037861483943,
3.6094982084240073
],
[
4.510750599811552,
2.892414518985032,
6.172653717053121
],
[
1.5579999969427134,
1.9063698951395422,
1.9404940748030906
],
[... | [
[
4.0458337312123245,
0,
1.8807901745907094
],
[
2.022916865541941,
4.798784414124574,
0.9403950872655016
],
[
0,
0,
5.29196253
]
] | [
3,
3,
3,
3,
92,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.893856 | 2.1041 | 0 | 87 | 87 | [
"Li",
"U",
"O"
] |
mp-1225882 | mp-1225882 | Cu2AgO4 | # generated using pymatgen
data_Cu2AgO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73674200
_cell_length_b 4.78830055
_cell_length_c 5.26442329
_cell_angle_alpha 82.63428734
_cell_angle_beta 88.31563201
_cell_angle_gamma 80.91188012
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cu2AgO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73674200
_cell_length_b 4.78830055
_cell_length_c 5.26442329
_cell_angle_alpha 82.63428734
_cell_angle_beta 88.31563201
_cell_angle_gamma 80.91188012
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.36930165983881436,
2.345498374928526,
2.939146811656594
],
[
1.8675637082051797,
0,
2.6871296696906115
],
[
0,
0,
0
],
[
1.3103896093194567,
1.144171635264134,
4.014184844552893
],
[
3.6784322671018908,
3.6147085285600995,
4.34953131131... | [
[
3.7351274164103594,
0,
0.10983604938122317
],
[
0.7386033196776287,
4.690996749857052,
0.6138703333131882
],
[
0,
0,
5.26442329
]
] | [
29,
29,
47,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.732496 | 0 | 0 | 2 | 2 | [
"Ag",
"Cu",
"O"
] |
mp-1523046 | mp-1523046 | Sr2HfTiO6 | # generated using pymatgen
data_Sr2HfTiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71707498
_cell_length_b 5.71707498
_cell_length_c 5.71707498
_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_Sr2HfTiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.08516497
_cell_length_b 8.08516497
_cell_length_c 8.08516497
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.951132168020412,
3.5009791305580866,
8.575612470000001
],
[
1.650377389340138,
1.1669930435193638,
2.858537490000002
],
[
0,
0,
0
],
[
3.300754778680275,
2.3339860870387255,
5.717074980000001
],
[
2.495178937852289,
3.4732423666577703,
... | [
[
4.951132168020411,
0,
2.8585374900000002
],
[
1.6503773893401372,
4.667972174077447,
2.8585374900000002
],
[
0,
0,
5.71707498
]
] | [
38,
38,
72,
22,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.660886 | 2.4253 | 0.021715 | 225 | 225 | [
"Hf",
"O",
"Sr",
"Ti"
] |
mp-1094963 | mp-1094963 | CeMg | # generated using pymatgen
data_CeMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16166900
_cell_length_b 5.20093000
_cell_length_c 6.15708900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce... | # generated using pymatgen
data_CeMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16166900
_cell_length_b 5.20093000
_cell_length_c 6.15708900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce... | [
[
-2.3884883539085414e-16,
3.9006974999999997,
5.449990427973
],
[
-7.961627846361804e-17,
1.3002325,
0.7070985720270001
],
[
1.5808344999999997,
3.9006974999999997,
2.2687395263640004
],
[
1.5808345,
1.3002325,
3.888349473636
]
] | [
[
3.161669,
0,
1.9359639104067065e-16
],
[
-3.1846511385447217e-16,
5.20093,
3.1846511385447217e-16
],
[
0,
0,
6.157089
]
] | [
58,
58,
12,
12
] | [
1,
1,
1
] | 0.010466 | 0 | 0.029271 | 51 | 51 | [
"Ce",
"Mg"
] |
mp-1225767 | mp-1225767 | Dy(Co5Mo)2 | # generated using pymatgen
data_Dy(Co5Mo)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68077300
_cell_length_b 6.41976553
_cell_length_c 6.41976553
_cell_angle_alpha 97.55527122
_cell_angle_beta 111.38048079
_cell_angle_gamma 68.61951921
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Dy(Co5Mo)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68077300
_cell_length_b 8.44717800
_cell_length_c 8.46103400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
3.898111672205097,
4.722436761527374,
2.8827375780830775
],
[
2.6362811004457747,
1.255512899636223,
6.105781145592453
],
[
4.838844083359728,
4.65311645725652,
6.899626805630112
],
[
1.6955486892911433,
1.3248332039070763,
2... | [
[
4.358642759271622,
0,
1.706419987745708
],
[
2.17575001337925,
5.9779496611635965,
0.8623335712184782
],
[
0,
0,
6.419765164711345
]
] | [
66,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
42,
42
] | [
1,
1,
1
] | -0.033792 | 0 | 0.056121 | 71 | 71 | [
"Co",
"Dy",
"Mo"
] |
mp-8275 | mp-8275 | CdGeO3 | # generated using pymatgen
data_CdGeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90404287
_cell_length_b 5.90404287
_cell_length_c 5.90404356
_cell_angle_alpha 52.19537208
_cell_angle_beta 52.19537208
_cell_angle_gamma 52.19538096
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CdGeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19441174
_cell_length_b 5.19441174
_cell_length_c 15.25692587
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.072224962374007,
2.7294488740329066,
3.4947903447740396
],
[
2.365342559384792,
1.585394138356049,
6.979327694151679
],
[
5.410569499877574,
3.6264874769365205,
6.666652988795502
],
[
1.026998021881225,
0.6883555354524349,
3.807465050130218
],
[
... | [
[
4.664816766252462,
0,
2.28503723946286
],
[
1.7727507555063364,
4.314843012388955,
2.28503723946286
],
[
0,
0,
5.90404356
]
] | [
48,
48,
32,
32,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.843591 | 1.3882 | 0.022097 | 148 | 148 | [
"Cd",
"Ge",
"O"
] |
mp-2674 | mp-2674 | YPt2 | # generated using pymatgen
data_YPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44968752
_cell_length_b 5.44968752
_cell_length_c 5.44968752
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YP... | # generated using pymatgen
data_YPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70702200
_cell_length_b 7.70702200
_cell_length_c 7.70702200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YP... | [
[
4.719567835007015,
3.3372384204033745,
8.174531279999998
],
[
0,
0,
0
],
[
2.3597839175035076,
1.6686192102016872,
4.087265639999999
],
[
3.146378556671343,
3.8934448238039363,
5.4496875199999995
],
[
2.3597839175035076,
1.6686192102016872,
... | [
[
4.719567835007016,
0,
2.7248437599999993
],
[
1.5731892783356711,
4.449651227204499,
2.7248437599999993
],
[
0,
0,
5.4496875199999995
]
] | [
39,
39,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.08426 | 0 | 0 | 227 | 227 | [
"Y",
"Pt"
] |
mp-1208923 | mp-1208923 | Sr(TlHg)2 | # generated using pymatgen
data_Sr(TlHg)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.94689200
_cell_length_b 10.94689200
_cell_length_c 5.03129300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr(TlHg)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.94689200
_cell_length_b 10.94689200
_cell_length_c 5.03129300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-2.369570898173649e-16,
3.8698029502439995,
3.8698029502440003
],
[
-4.3334672260322327e-16,
7.077089049756,
7.077089049756
],
[
2.5156464999999995,
9.343248950244,
1.6036430497560008
],
[
2.5156465,
1.6036430497560001,
9.343248950244
],
[
-4.312... | [
[
5.031293,
0,
3.080778434011242e-16
],
[
-6.703038124205884e-16,
10.946892,
6.703038124205884e-16
],
[
0,
0,
10.946892
]
] | [
38,
38,
38,
38,
81,
81,
81,
81,
81,
81,
81,
81,
80,
80,
80,
80,
80,
80,
80,
80
] | [
1,
1,
1
] | -0.268911 | 0 | 0.036715 | 136 | 136 | [
"Hg",
"Sr",
"Tl"
] |
mp-1185830 | mp-1185830 | Mg5In | # generated using pymatgen
data_Mg5In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.49379920
_cell_length_b 8.49379920
_cell_length_c 5.17881000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 158.15879128
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg5In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21827600
_cell_length_b 16.67996400
_cell_length_c 5.17881000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.001918117029721161,
2.492215830656065e-32,
0.009941385698481214
],
[
1.0545851669339232,
2.492215830656065e-32,
5.465796786086168
],
[
2.1026860239090523,
2.492215830656065e-32,
2.404186920025244
],
[
1.4074207405543386,
2.5894049999999997,
7.294504039... | [
[
3.159995106624886,
0,
-0.6096977435227049
],
[
8.328161659371862e-16,
5.17881,
3.1711065449461525e-16
],
[
0,
0,
8.4937992
]
] | [
12,
12,
12,
12,
12,
49
] | [
1,
1,
1
] | -0.030467 | 0 | 0.033939 | 38 | 38 | [
"In",
"Mg"
] |
mp-1218558 | mp-1218558 | Sr4Sn9Au7 | # generated using pymatgen
data_Sr4Sn9Au7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82180900
_cell_length_b 4.82180900
_cell_length_c 22.95276700
_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_Sr4Sn9Au7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82180900
_cell_length_b 4.82180900
_cell_length_c 22.95276700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.4109045,
0,
19.974897962187
],
[
2.4109045,
0,
8.785102710949001
],
[
-1.476253239487475e-16,
2.4109045,
2.9778690378130004
],
[
-1.476253239487475e-16,
2.4109045,
14.167664289051002
],
[
2.4109045,
0,
1.63767992545
],
[
2.41090... | [
[
4.821809,
0,
2.95250647897495e-16
],
[
-2.95250647897495e-16,
4.821809,
2.95250647897495e-16
],
[
0,
0,
22.952767
]
] | [
38,
38,
38,
38,
50,
50,
50,
50,
50,
50,
50,
50,
50,
79,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.519633 | 0 | 0.010808 | 115 | 115 | [
"Au",
"Sn",
"Sr"
] |
mp-1516972 | mp-1516972 | SrEuVWO6 | # generated using pymatgen
data_SrEuVWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70431693
_cell_length_b 5.70431693
_cell_length_c 5.70431693
_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_SrEuVWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06712237
_cell_length_b 8.06712237
_cell_length_c 8.06712237
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.940083372617658,
3.493166452404857,
8.556475394999998
],
[
1.6466944575392193,
1.1643888174682853,
2.852158464999998
],
[
0,
0,
0
],
[
3.293388915078439,
2.3287776349365714,
5.704316929999999
],
[
2.495260647256596,
3.457501455803567,
4... | [
[
4.940083372617659,
0,
2.852158464999999
],
[
1.6466944575392188,
4.657555269873143,
2.852158464999999
],
[
0,
0,
5.704316929999999
]
] | [
38,
63,
23,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.759601 | 0.4069 | 0.0453 | 216 | 216 | [
"Eu",
"O",
"Sr",
"V",
"W"
] |
mp-4805 | mp-4805 | Gd2SO2 | # generated using pymatgen
data_Gd2SO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86870405
_cell_length_b 3.86870405
_cell_length_c 6.69502300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000083
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Gd2SO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86870405
_cell_length_b 3.86870405
_cell_length_c 6.69502300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9343520007326915,
1.1167986670114929,
1.8836915862110006
],
[
-4.538070658910146e-16,
2.2335973340229858,
4.8113314137889995
],
[
0,
0,
0
],
[
-4.538070658910146e-16,
2.2335973340229858,
2.4756387397790007
],
[
1.9343520007326915,
1.1167986... | [
[
3.8687040014653835,
0,
1.0959146501894259e-15
],
[
-1.934352000732693,
3.350396001034479,
2.368898015840451e-16
],
[
0,
0,
6.695023
]
] | [
64,
64,
16,
8,
8
] | [
1,
1,
1
] | -3.531182 | 2.0423 | 0 | 164 | 164 | [
"Gd",
"O",
"S"
] |
mp-10521 | mp-10521 | Y(AlGe)2 | # generated using pymatgen
data_Y(AlGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29085574
_cell_length_b 4.29085574
_cell_length_c 6.62146100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999599
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Y(AlGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29085574
_cell_length_b 4.29085574
_cell_length_c 6.62146100
_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
],
[
-3.0682330750444496e-16,
2.4773266664916593,
4.281986263863001
],
[
2.1454280000368025,
1.2386633332458294,
2.3394747361370007
],
[
-3.0682330750444496e-16,
2.4773266664916593,
1.7125217013520004
],
[
2.1454280000368025,
1.238663... | [
[
4.290856000073606,
0,
1.2155005786311619e-15
],
[
-2.1454280000368042,
3.715989999737489,
2.6273913737970237e-16
],
[
0,
0,
6.621461
]
] | [
39,
13,
13,
32,
32
] | [
1,
1,
1
] | -0.418217 | 0 | 0 | 164 | 164 | [
"Y",
"Al",
"Ge"
] |
mp-71 | mp-71 | Yb | # generated using pymatgen
data_Yb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72647787
_cell_length_b 3.72647787
_cell_length_c 3.72647787
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_Yb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30296600
_cell_length_b 4.30296600
_cell_length_c 4.30296600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb
_... | [
[
0,
0,
0
]
] | [
[
3.513357029772968,
0,
-1.2421592905507348
],
[
-1.7566785148864845,
3.0426564396735216,
-1.2421592897246327
],
[
0,
0,
3.72647787
]
] | [
70
] | [
1,
1,
1
] | 0.017193 | 0 | 0.017193 | 229 | 229 | [
"Yb"
] |
mp-1080693 | mp-1080693 | Cs2Bi2Pd | # generated using pymatgen
data_Cs2Bi2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.58962228
_cell_length_b 8.58962228
_cell_length_c 7.17007400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 123.98763113
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cs2Bi2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06680400
_cell_length_b 15.16750200
_cell_length_c 7.17007400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.792518500000001,
2.8356794298397983,
5.331748908769214
],
[
5.3775555000000015,
4.286476923283778,
-0.5300304877522222
],
[
1.7925185000000021,
5.734539508688156,
2.1926701208971506
],
[
5.377555500000001,
1.3876168444354182,
2.609048300119841
],
[... | [
[
7.170074,
0,
4.3904040868748293e-16
],
[
2.7267664882432633e-15,
7.122156353123575,
-3.7879038589830083
],
[
0,
0,
8.58962228
]
] | [
55,
55,
55,
55,
83,
83,
83,
83,
46,
46
] | [
1,
1,
1
] | -0.384096 | 0.8429 | 0 | 63 | 63 | [
"Bi",
"Cs",
"Pd"
] |
mp-1207102 | mp-1207102 | Sr(AlGa)2 | # generated using pymatgen
data_Sr(AlGa)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36113387
_cell_length_b 6.36113387
_cell_length_c 6.36113387
_cell_angle_alpha 139.37789394
_cell_angle_beta 139.37789394
_cell_angle_gamma 58.79910748
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr(AlGa)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41611000
_cell_length_b 4.41611000
_cell_length_c 11.08386401
_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
],
[
2.964300057489169,
1.025619188771407,
1.647661956320152
],
[
0.6098500369284546,
3.0768575663142217,
1.6476619562289216
],
[
1.3689888399143104,
1.571351159116673,
3.6986647421608585
],
[
2.205161254503314,
2.531125595968956,
... | [
[
4.141525067769527,
0,
-1.5329049786342324
],
[
-0.5673749733519027,
4.102476755085629,
-1.5329049788166929
],
[
0,
0,
6.361133869999999
]
] | [
38,
13,
13,
31,
31
] | [
1,
1,
1
] | -0.374598 | 0 | 0 | 139 | 139 | [
"Al",
"Ga",
"Sr"
] |
mp-760179 | mp-760179 | Cu3(OF)2 | # generated using pymatgen
data_Cu3(OF)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59004014
_cell_length_b 6.10967800
_cell_length_c 5.29879322
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.97014864
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cu3(OF)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29879322
_cell_length_b 6.10967800
_cell_length_c 5.59004014
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.97014864
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.64939661,
1.3506190020710509e-33,
3.054839
],
[
0,
0,
0
],
[
2.837982306976259,
2.323517397713488,
0.7178077391860004
],
[
2.6623132290167435,
2.7020534447062254,
3.7726467391860004
],
[
0.18858569697625852,
2.323517397713488,
2.3370312... | [
[
5.29879322,
0,
3.2445750781083487e-16
],
[
-2.4478942940069985,
5.0255708424197145,
3.422912382278111e-16
],
[
0,
0,
6.109678
]
] | [
29,
29,
29,
29,
29,
29,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.278076 | 0 | 0.037638 | 14 | 14 | [
"Cu",
"F",
"O"
] |
mp-1220071 | mp-1220071 | NiIr | # generated using pymatgen
data_NiIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44826505
_cell_length_b 4.44826505
_cell_length_c 4.44826546
_cell_angle_alpha 35.02490601
_cell_angle_beta 35.02490601
_cell_angle_gamma 35.02490241
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni... | # generated using pymatgen
data_NiIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.67708219
_cell_length_b 2.67708219
_cell_length_c 12.51332331
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.851206055524585,
1.1398122923801897,
3.0297022065377304
],
[
0,
0,
0
]
] | [
[
2.5530037068361944,
0,
0.8055694765377301
],
[
1.1494084042129753,
2.279624584760379,
0.8055694765377301
],
[
0,
0,
4.44826546
]
] | [
28,
77
] | [
1,
1,
1
] | 0.012499 | 0 | 0.016902 | 166 | 166 | [
"Ir",
"Ni"
] |
mp-1103118 | mp-1103118 | RbCuO | # generated using pymatgen
data_RbCuO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91555100
_cell_length_b 7.43400145
_cell_length_c 7.43400145
_cell_angle_alpha 80.89167802
_cell_angle_beta 66.55483646
_cell_angle_gamma 66.55483646
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | # generated using pymatgen
data_RbCuO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.64530400
_cell_length_b 9.64530400
_cell_length_c 5.91555100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | [
[
3.5328490700926487,
1.3202795449373568,
2.9711971645521977
],
[
7.297036514846353,
5.499980318775988,
9.159455002900494
],
[
3.557303618870624,
5.499980318775988,
2.981802490379927
],
[
1.8943211891479874,
1.3202795449373568,
6.816432589433698
],
[
... | [
[
5.427170436897713,
0,
2.3536279830220597
],
[
2.713584759581093,
6.8202598637133445,
1.1768137926588609
],
[
0,
0,
7.4340018479522385
]
] | [
37,
37,
37,
37,
29,
29,
29,
29,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.188272 | 1.0794 | 0.000627 | 119 | 119 | [
"Cu",
"O",
"Rb"
] |
mp-865227 | mp-865227 | TmMgCd2 | # generated using pymatgen
data_TmMgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07122983
_cell_length_b 5.07122983
_cell_length_c 5.07122983
_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_TmMgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17180200
_cell_length_b 7.17180200
_cell_length_c 7.17180200
_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
],
[
2.9278759074729597,
2.0703209086468464,
5.071229829999999
],
[
1.4639379537364796,
1.035160454323423,
2.535614915
],
[
4.391813861209439,
3.105481362970269,
7.606844744999999
]
] | [
[
4.391813861209439,
0,
2.535614915
],
[
1.4639379537364798,
4.140641817293692,
2.535614915
],
[
0,
0,
5.071229829999999
]
] | [
69,
12,
48,
48
] | [
1,
1,
1
] | -0.277506 | 0 | 0 | 225 | 225 | [
"Cd",
"Mg",
"Tm"
] |
mp-13978 | mp-13978 | Rb2ThF6 | # generated using pymatgen
data_Rb2ThF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96210183
_cell_length_b 6.96210183
_cell_length_c 3.87783800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999839
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Rb2ThF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96210183
_cell_length_b 6.96210183
_cell_length_c 3.87783800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9389190000000016,
4.019571430887312,
-1.1294915528515447e-7
],
[
1.9389190000000007,
2.009785715443656,
3.481050858525424
],
[
0,
0,
0
],
[
1.938919,
1.568609403070907e-16,
1.5235585160698797
],
[
1.9389190000000005,
1.3194404004744842,
... | [
[
3.877838,
0,
2.374490947155987e-16
],
[
2.3083808045094253e-15,
6.029357146330966,
-3.481051084423732
],
[
0,
0,
6.96210183
]
] | [
37,
37,
90,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.882364 | 6.286 | 0 | 189 | 189 | [
"F",
"Rb",
"Th"
] |
mp-1189550 | mp-1189550 | Ce5CuPb3 | # generated using pymatgen
data_Ce5CuPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58792600
_cell_length_b 9.61353703
_cell_length_c 9.61353703
_cell_angle_alpha 119.90351304
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ce5CuPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.61353703
_cell_length_b 9.61353703
_cell_length_c 6.58792600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.9409445000000005,
6.140925123521139,
3.5523624018451114
],
[
4.9409445000000005,
2.1952417888766806,
-1.2609513475005123
],
[
4.9409445000000005,
0.0013417176741584533,
2.5316166795523234
],
[
1.6469814999999999,
2.1927250265313645,
1.268433303640171
... | [
[
6.587926,
0,
4.0339412444598134e-16
],
[
-5.10288899073783e-16,
8.333650150052504,
-4.792741324514718
],
[
0,
0,
9.61353703
]
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
29,
29,
82,
82,
82,
82,
82,
82
] | [
1,
1,
1
] | -0.336939 | 0 | 0 | 193 | 193 | [
"Ce",
"Cu",
"Pb"
] |
mp-1177894 | mp-1177894 | Li2MnNiO4 | # generated using pymatgen
data_Li2MnNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17647046
_cell_length_b 5.17647046
_cell_length_c 5.17647046
_cell_angle_alpha 133.90665405
_cell_angle_beta 133.90665405
_cell_angle_gamma 67.23384242
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li2MnNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05297800
_cell_length_b 4.05297800
_cell_length_c 8.62149200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.426105305734739,
2.7509231609081,
1.0015720002843802
],
[
1.527235092827988,
1.8339487739387326,
3.589807230215889
],
[
2.6283648799212376,
0.9169743869693664,
1.001572000147398
],
[
0,
0,
0
],
[
1.944762234490687,
0.09608424416419818,
... | [
[
3.7294946670144857,
0,
-1.5866632299210932
],
[
-0.67502448135851,
3.667897547877467,
-1.5866632296471286
],
[
0,
0,
5.17647046
]
] | [
3,
3,
25,
28,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.864361 | 0 | 0.075245 | 119 | 119 | [
"Li",
"Mn",
"Ni",
"O"
] |
mp-1228861 | mp-1228861 | AlNi6Pd | # generated using pymatgen
data_AlNi6Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59356100
_cell_length_b 3.59356100
_cell_length_c 7.23280900
_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_AlNi6Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59356100
_cell_length_b 3.59356100
_cell_length_c 7.23280900
_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
],
[
1.7967805,
1.7967805,
2.2004214880953807e-16
],
[
1.7967805,
1.7967805,
3.6164045
],
[
1.7967805,
0,
1.7348181698860001
],
[
1.7967805,
0,
5.4979908301139995
],
[
-1.1002107440476904e-16,
1.7967805,
1.73481816... | [
[
3.593561,
0,
2.2004214880953807e-16
],
[
-2.2004214880953807e-16,
3.593561,
2.2004214880953807e-16
],
[
0,
0,
7.232809
]
] | [
13,
28,
28,
28,
28,
28,
28,
46
] | [
1,
1,
1
] | -0.184773 | 0 | 0.079594 | 123 | 123 | [
"Al",
"Ni",
"Pd"
] |
mp-5331 | mp-5331 | AlPO4 | # generated using pymatgen
data_AlPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05499158
_cell_length_b 5.05499158
_cell_length_c 11.16223200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999447
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AlPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05499158
_cell_length_b 5.05499158
_cell_length_c 11.16223200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3320308326016521,
2.307144822187898,
7.441488000000001
],
[
-1.1954651686614066,
2.0706061800357487,
3.7207440000000003
],
[
2.390930337322814,
7.896975350100744e-17,
11.162232
],
[
1.3304688400728713,
2.304439372068523,
1.860375720744001
],
[
... | [
[
5.05499200252612,
0,
1.4319626908805593e-15
],
[
-2.5274960012630605,
4.377751002223646,
3.095289629081911e-16
],
[
0,
0,
11.162232
]
] | [
13,
13,
13,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.111595 | 5.6178 | 0.009206 | 152 | 152 | [
"Al",
"O",
"P"
] |
mp-1218171 | mp-1218171 | SrNd3(NiO4)2 | # generated using pymatgen
data_SrNd3(NiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82398597
_cell_length_b 6.82398597
_cell_length_c 5.39620500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 133.70037519
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_SrNd3(NiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36551800
_cell_length_b 12.54903800
_cell_length_c 5.39620500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
4.227726835471665,
2.6981025,
3.063951171374744
],
[
1.790298220006891,
9.886202381499707e-32,
4.187204366000217
],
[
3.153247947470824,
8.165246849977672e-32,
0.5509270054931182
],
[
0.6754979444884049,
2.6981025,
1.5798753027722563
],
[
2.45404... | [
[
4.933486787917152,
0,
-2.109381783835084
],
[
2.06597415559931e-15,
5.396205,
3.304222590396472e-16
],
[
0,
0,
6.82398597
]
] | [
38,
60,
60,
60,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.816053 | 0.6221 | 0.023136 | 38 | 38 | [
"Nd",
"Ni",
"O",
"Sr"
] |
mp-30040 | mp-30040 | BaCdSb2 | # generated using pymatgen
data_BaCdSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.83283712
_cell_length_b 12.83283712
_cell_length_c 12.83283712
_cell_angle_alpha 159.28986175
_cell_angle_beta 159.28986175
_cell_angle_gamma 29.45258050
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_BaCdSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61334800
_cell_length_b 4.61334800
_cell_length_c 24.82258799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.8943519230102095,
4.0266215533738565,
8.479935338451117
],
[
0.49233547322957616,
0.5090573905977042,
2.694423647787596
],
[
1.020910970169973,
3.401759207978671,
5.587179493155417
],
[
3.3657764260698126,
1.13391973599289,
5.587179493083298
],
[
... | [
[
4.538209154019732,
0,
-0.8292390669527616
],
[
-0.1515217577799466,
4.535678943971561,
-0.8292390668085245
],
[
0,
0,
12.83283712
]
] | [
56,
56,
48,
48,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.690102 | 0.0062 | 0.015108 | 139 | 139 | [
"Ba",
"Cd",
"Sb"
] |
mp-1080495 | mp-1080495 | ZrGaPt | # generated using pymatgen
data_ZrGaPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19904488
_cell_length_b 7.19904488
_cell_length_c 3.61365400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000806
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrGaPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19904488
_cell_length_b 7.19904488
_cell_length_c 3.61365400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8068270000000013,
3.757610086666015,
-2.1694568426487533
],
[
1.8068270000000008,
2.476945156040665,
1.4300654171955733
],
[
1.8068270000000024,
6.23455524270668,
0.7393931795271378
],
[
6.294796508943619e-16,
1.6441644394961203,
-0.9492586275414816
... | [
[
3.613654,
0,
2.2127249021630146e-16
],
[
2.3869423053957704e-15,
6.23455524270668,
-3.5995215629630217
],
[
0,
0,
7.199044880000001
]
] | [
40,
40,
40,
31,
31,
31,
78,
78,
78
] | [
1,
1,
1
] | -0.966459 | 0 | 0.008941 | 189 | 189 | [
"Ga",
"Pt",
"Zr"
] |
mp-1224863 | mp-1224863 | GaCo4Ge3 | # generated using pymatgen
data_GaCo4Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63850781
_cell_length_b 4.63850781
_cell_length_c 4.63850773
_cell_angle_alpha 89.31366276
_cell_angle_beta 89.31366276
_cell_angle_gamma 89.31367012
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GaCo4Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52043376
_cell_length_b 6.52043376
_cell_length_c 8.12979853
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.091873186582921,
3.0554898437377718,
3.129134215164574
],
[
1.682627108446548,
1.662826943539134,
1.7029049183684295
],
[
2.9989884644603233,
4.025194729438653,
0.7279550606397459
],
[
0.6792645949733916,
2.9511335789021516,
4.068839541530851
],
[
... | [
[
4.638175017932072,
0,
0.0555626354831194
],
[
0.05490041827913227,
4.63785008824584,
0.055562635483119384
],
[
0,
0,
4.63850773
]
] | [
31,
27,
27,
27,
27,
32,
32,
32
] | [
1,
1,
1
] | -0.230304 | 0 | 0.003229 | 146 | 146 | [
"Co",
"Ga",
"Ge"
] |
mp-997042 | mp-997042 | TlCuO2 | # generated using pymatgen
data_TlCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48564600
_cell_length_b 5.67506900
_cell_length_c 5.85991479
_cell_angle_alpha 61.67461689
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TlCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67506900
_cell_length_b 5.48564600
_cell_length_c 5.85991479
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.32538311
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3714115,
1.522327251256057,
0.0040482811414924895
],
[
4.1142345,
3.47325005773719,
3.16316981137608
],
[
4.1142345,
0.05929750265775008,
2.929052633587884
],
[
1.3714114999999998,
4.936279806335497,
0.23816545892968774
],
[
5.485437545452,
... | [
[
5.485646,
0,
3.3589894075777406e-16
],
[
-3.058908880675864e-16,
4.995577308993247,
-2.692696697482429
],
[
0,
0,
5.85991479
]
] | [
81,
81,
29,
29,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.950012 | 0.4035 | 0.024846 | 11 | 11 | [
"Tl",
"Cu",
"O"
] |
mp-1017510 | mp-1017510 | MgTe | # generated using pymatgen
data_MgTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24445538
_cell_length_b 4.24445538
_cell_length_c 6.86366700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999026
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MgTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24445538
_cell_length_b 4.24445538
_cell_length_c 6.86366700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
0,
0,
3.4318335
],
[
0,
0,
0
],
[
2.1222280024344546,
1.2252686679751326,
5.147750250000001
],
[
-1.2672994507456223e-15,
2.4505373359502656,
1.7159167500000008
]
] | [
[
4.244456004868909,
0,
1.2023565297470173e-15
],
[
-2.122228002434456,
3.675806003925398,
2.598979347620381e-16
],
[
0,
0,
6.863667
]
] | [
12,
12,
52,
52
] | [
1,
1,
1
] | -1.038826 | 0.8469 | 0.04781 | 194 | 194 | [
"Mg",
"Te"
] |
mp-2457 | mp-2457 | Tb2O3 | # generated using pymatgen
data_Tb2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28509959
_cell_length_b 7.28509959
_cell_length_c 8.71736965
_cell_angle_alpha 79.98731633
_cell_angle_beta 79.98731633
_cell_angle_gamma 28.08122325
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_Tb2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.13490001
_cell_length_b 3.53487000
_cell_length_c 8.71736965
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.32436379
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-7.846689548773755e-18,
0.45054181169813273,
7.008031725194307
],
[
1.7674350010129247,
6.502478523777219,
0.44270547303492086
],
[
6.344922574031371e-16,
4.294435667921656,
6.738261604508907
],
[
1.767435001012925,
2.6585846675536975,
0.7124755937203207... | [
[
3.5348700020258494,
0,
2.1644836166914773e-16
],
[
-1.767435001012925,
6.953020335475351,
-1.2666324517707719
],
[
0,
0,
8.71736965
]
] | [
65,
65,
65,
65,
65,
65,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.943362 | 3.9684 | 0.040218 | 12 | 12 | [
"O",
"Tb"
] |
mp-1220669 | mp-1220669 | Nb3AlCo8 | # generated using pymatgen
data_Nb3AlCo8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.20628441
_cell_length_b 8.20628441
_cell_length_c 8.20628389
_cell_angle_alpha 33.59546226
_cell_angle_beta 33.59546226
_cell_angle_gamma 33.59546175
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nb3AlCo8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74313196
_cell_length_b 4.74313196
_cell_length_c 23.20767129
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.113461665038241,
2.5193184305378553,
2.7861757916178287
],
[
0.022903454032255806,
0.014027380966464454,
8.130413134917005
],
[
3.2874315564631473,
2.0134105003874785,
5.522511017327409
],
[
0.8326079171725932,
0.5099365551338252,
5.448158793453436
]... | [
[
4.540747092231234,
0,
1.3707356557906438
],
[
2.063478407265826,
4.044804200249265,
1.3707356557906438
],
[
0,
0,
8.20628389
]
] | [
41,
41,
41,
13,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.187846 | 0 | 0.06131 | 160 | 160 | [
"Al",
"Co",
"Nb"
] |
mp-764715 | mp-764715 | V2OF5 | # generated using pymatgen
data_V2OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63215452
_cell_length_b 8.43586296
_cell_length_c 4.99669425
_cell_angle_alpha 89.90655387
_cell_angle_beta 90.27252980
_cell_angle_gamma 89.06297138
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_V2OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63215452
_cell_length_b 4.89880711
_cell_length_c 4.90581875
_cell_angle_alpha 61.27781962
_cell_angle_beta 89.33316967
_cell_angle_gamma 89.05421297
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
4.530133169080684,
2.457942440720046,
6.811502449592334
],
[
2.3276316271091084,
0.05945490547676009,
5.584541910846
],
[
4.513304884691894,
4.948427935425311,
2.5800063130323285
],
[
2.308522208060297,
2.5310831169423174,
1.3624959944300579
],
[
... | [
[
4.631535073490957,
0,
-0.07575196485604871
],
[
-0.02390336449596515,
4.9966304291755685,
-0.008149318107265106
],
[
0,
0,
8.43586296
]
] | [
23,
23,
23,
23,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.003602 | 1.6996 | 0.04297 | 1 | 1 | [
"F",
"O",
"V"
] |
mp-755177 | mp-755177 | EuSeO3 | # generated using pymatgen
data_EuSeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51394200
_cell_length_b 4.47221000
_cell_length_c 6.57938045
_cell_angle_alpha 72.88452103
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_EuSeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47221000
_cell_length_b 5.51394200
_cell_length_c 6.57938045
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.11547897
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8119729260282873,
1.3784854999999998,
1.1123937975425362
],
[
1.4621787349003725,
4.1354565,
4.150821821032171
],
[
3.9714134987850827,
1.3784855,
4.34560329938791
],
[
0.30273816214357674,
4.1354565,
0.9176123191867969
],
[
2.8561633800506283,... | [
[
4.27415166092866,
0,
-1.3161648314252945
],
[
-3.3763157104920777e-16,
5.513942,
3.3763157104920777e-16
],
[
0,
0,
6.57938045
]
] | [
63,
63,
34,
34,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.250027 | 0.1233 | 0 | 11 | 11 | [
"Eu",
"O",
"Se"
] |
mp-1224860 | mp-1224860 | GaNi6Ge | # generated using pymatgen
data_GaNi6Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57016000
_cell_length_b 3.57016000
_cell_length_c 7.14166700
_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_GaNi6Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57016000
_cell_length_b 3.57016000
_cell_length_c 7.14166700
_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
],
[
1.78508,
1.78508,
2.1860925082219573e-16
],
[
1.78508,
1.78508,
3.5708335
],
[
1.78508,
0,
1.7917799752969998
],
[
1.78508,
0,
5.349887024703
],
[
-1.0930462541109786e-16,
1.78508,
1.7917799752969998
],
[
... | [
[
3.57016,
0,
2.1860925082219573e-16
],
[
-2.1860925082219573e-16,
3.57016,
2.1860925082219573e-16
],
[
0,
0,
7.141667
]
] | [
31,
28,
28,
28,
28,
28,
28,
32
] | [
1,
1,
1
] | -0.289701 | 0 | 0.000309 | 123 | 123 | [
"Ga",
"Ge",
"Ni"
] |
mp-3442 | mp-3442 | CaTiO3 | # generated using pymatgen
data_CaTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48091573
_cell_length_b 5.48091573
_cell_length_c 5.48091573
_cell_angle_alpha 120.76808315
_cell_angle_beta 120.76808315
_cell_angle_gamma 88.67471085
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41716200
_cell_length_b 5.41716200
_cell_length_c 7.84030999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.03602987846801747,
3.3426036663585137,
0.06338294456207905
],
[
3.151642914449036,
1.1142012221195046,
0.06338294476259776
],
[
1.5938363964585263,
2.228402444239009,
2.8038408096623386
],
[
0,
0,
0
],
[
2.757568179865979,
3.080244932988479... | [
[
4.709449432439544,
0,
-2.677074920137143
],
[
-1.5217766395224919,
4.456804888478019,
-2.6770749205381805
],
[
0,
0,
5.48091573
]
] | [
20,
20,
22,
22,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.537603 | 2.2469 | 0.018484 | 140 | 140 | [
"Ca",
"Ti",
"O"
] |
mp-132 | mp-132 | Ca | # generated using pymatgen
data_Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89661202
_cell_length_b 3.89661202
_cell_length_c 6.45132200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000028
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca
... | # generated using pymatgen
data_Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89661202
_cell_length_b 3.89661202
_cell_length_c 6.45132200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca
... | [
[
1.9483060017543825,
1.1248550009241354,
4.838491500000001
],
[
3.826124472481083e-18,
2.249710001848271,
1.6128304999999998
]
] | [
[
3.896612003508765,
0,
1.1038203437460466e-15
],
[
-1.9483060017543832,
3.3745650027724063,
2.385986718906051e-16
],
[
0,
0,
6.451322
]
] | [
20,
20
] | [
1,
1,
1
] | 0.006077 | 0 | 0.006077 | 194 | 194 | [
"Ca"
] |
mp-505315 | mp-505315 | Ba2LaCu3O8 | # generated using pymatgen
data_Ba2LaCu3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98418700
_cell_length_b 3.98418700
_cell_length_c 11.73917100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba2LaCu3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98418700
_cell_length_b 3.98418700
_cell_length_c 11.73917100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.9920934999999997,
1.9920935,
1.9639280907870005
],
[
1.9920934999999997,
1.9920935,
9.775242909213
],
[
1.9920934999999997,
1.9920935,
5.8695855
],
[
0,
0,
0
],
[
0,
0,
3.968638061628
],
[
0,
0,
7.770532938372
],
[
... | [
[
3.984187,
0,
2.439610928377248e-16
],
[
-2.439610928377248e-16,
3.984187,
2.439610928377248e-16
],
[
0,
0,
11.739171
]
] | [
56,
56,
57,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.043874 | 0 | 0.061955 | 123 | 123 | [
"Ba",
"Cu",
"La",
"O"
] |
mp-865304 | mp-865304 | Tm2CoRu | # generated using pymatgen
data_Tm2CoRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70583381
_cell_length_b 4.70583381
_cell_length_c 4.70583381
_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_Tm2CoRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65505400
_cell_length_b 6.65505400
_cell_length_c 6.65505400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3584572084825708,
0.9605743040697728,
2.3529169049999994
],
[
4.075371625447713,
2.8817229122093204,
7.0587507149999995
],
[
2.716914416965142,
1.9211486081395475,
4.70583381
],
[
0,
0,
0
]
] | [
[
4.075371625447713,
0,
2.3529169050000003
],
[
1.3584572084825708,
3.842297216279093,
2.352916905
],
[
0,
0,
4.705833809999999
]
] | [
69,
69,
27,
44
] | [
1,
1,
1
] | -0.344111 | 0 | 0.00507 | 225 | 225 | [
"Co",
"Ru",
"Tm"
] |
mp-1102207 | mp-1102207 | ErGaNi | # generated using pymatgen
data_ErGaNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24108500
_cell_length_b 6.75292700
_cell_length_c 7.34605900
_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_ErGaNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24108500
_cell_length_b 6.75292700
_cell_length_c 7.34605900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0602712499999996,
6.643104148199,
2.242906079939001
],
[
1.0602712499999998,
3.2666406481989996,
1.4301234200610002
],
[
3.18081375,
0.10982285180099999,
5.103152920061
],
[
3.18081375,
3.486286351801,
5.915935579939
],
[
1.0602712499999998,
... | [
[
4.241085,
0,
2.596915585080926e-16
],
[
-4.134975217712869e-16,
6.752927,
4.134975217712869e-16
],
[
0,
0,
7.346059
]
] | [
68,
68,
68,
68,
31,
31,
31,
31,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.653808 | 0 | 0 | 62 | 62 | [
"Er",
"Ga",
"Ni"
] |
mp-1078725 | mp-1078725 | Ba2UZnO6 | # generated using pymatgen
data_Ba2UZnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01044724
_cell_length_b 6.01044724
_cell_length_c 6.01044724
_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_Ba2UZnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50005600
_cell_length_b 8.50005600
_cell_length_c 8.50005600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.735066665982022,
1.226877405326623,
3.0052236200000015
],
[
5.205199997946065,
3.680632215979866,
9.01567086
],
[
3.4701333319640435,
2.4537548106532445,
6.01044724
],
[
0,
0,
0
],
[
5.178611836356556,
3.661831546620642,
6.0104472400000... | [
[
5.205199997946066,
0,
3.0052236199999993
],
[
1.7350666659820204,
4.907509621306487,
3.0052236200000007
],
[
0,
0,
6.0104472399999995
]
] | [
56,
56,
92,
30,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.176748 | 1.8086 | 0 | 225 | 225 | [
"Ba",
"O",
"U",
"Zn"
] |
mp-753712 | mp-753712 | YIO | # generated using pymatgen
data_YIO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95316600
_cell_length_b 3.95316600
_cell_length_c 9.58977700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YIO... | # generated using pymatgen
data_YIO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95316600
_cell_length_b 3.95316600
_cell_length_c 9.58977700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YIO... | [
[
-1.2103080220995364e-16,
1.976583,
1.096380024856
],
[
1.976583,
0,
8.493396975144
],
[
-1.2103080220995364e-16,
1.976583,
6.562888557051
],
[
1.976583,
0,
3.026888442949
],
[
0,
0,
0
],
[
1.9765829999999998,
1.976583,
2.4... | [
[
3.953166,
0,
2.420616044199073e-16
],
[
-2.420616044199073e-16,
3.953166,
2.420616044199073e-16
],
[
0,
0,
9.589777
]
] | [
39,
39,
53,
53,
8,
8
] | [
1,
1,
1
] | -3.062743 | 3.4235 | 0 | 129 | 129 | [
"Y",
"I",
"O"
] |
mp-27863 | mp-27863 | AlClO | # generated using pymatgen
data_AlClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16990000
_cell_length_b 3.66075600
_cell_length_c 8.49548600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | # generated using pymatgen
data_AlClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16990000
_cell_length_b 3.66075600
_cell_length_c 8.49548600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
1.58495,
0,
7.663472083104
],
[
-1.1207832794648671e-16,
1.830378,
0.832013916896
],
[
0,
0,
5.978120579452
],
[
1.5849499999999999,
1.830378,
2.5173654205480003
],
[
1.5849499999999999,
1.830378,
8.107403704034
],
[
0,
0,
... | [
[
3.1699,
0,
1.9410039443085975e-16
],
[
-2.2415665589297343e-16,
3.660756,
2.2415665589297343e-16
],
[
0,
0,
8.495486
]
] | [
13,
13,
17,
17,
8,
8
] | [
1,
1,
1
] | -2.78519 | 5.5973 | 0 | 59 | 59 | [
"Al",
"Cl",
"O"
] |
mp-1227401 | mp-1227401 | Ca(DyTe2)2 | # generated using pymatgen
data_Ca(DyTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41180300
_cell_length_b 7.53707000
_cell_length_c 7.75153741
_cell_angle_alpha 72.08118854
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ca(DyTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53707000
_cell_length_b 4.41180300
_cell_length_c 7.75153741
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.91881146
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-2.1956302616858626e-16,
3.5857363334710812,
2.7163071950522277
],
[
0,
0,
0
],
[
2.2059015,
3.5857363334710812,
-1.1594615099477719
],
[
2.2059015,
1.7187868540860285,
1.3457611134061453
],
[
-3.274365365554744e-16,
5.347444451468758,
0.... | [
[
4.411803,
0,
2.701450211209345e-16
],
[
-4.3912605233717257e-16,
7.1714726669421625,
-2.3189230198955446
],
[
0,
0,
7.75153741
]
] | [
20,
66,
66,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.707587 | 0.5863 | 0.010516 | 10 | 10 | [
"Ca",
"Dy",
"Te"
] |
mp-558099 | mp-558099 | Nb2Tl5S4Br9 | # generated using pymatgen
data_Nb2Tl5S4Br9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.34579596
_cell_length_b 10.34579596
_cell_length_c 10.34579596
_cell_angle_alpha 137.79151750
_cell_angle_beta 119.71034587
_cell_angle_gamma 76.33051662
_symmetry_Int_Tables_number 1
_chemical_formula_str... | # generated using pymatgen
data_Nb2Tl5S4Br9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45033600
_cell_length_b 10.39105800
_cell_length_c 16.26838601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
6.508776775997652,
0.7837910808448095,
3.8274196180713833
],
[
2.455844357033746,
7.97335762752038,
14.328524970526457
],
[
5.738312633763203,
4.834646658914253,
5.823684122280341
],
[
7.957619941936191,
4.378574354182595,
10.419278144011653
],
[
... | [
[
6.9506187508409845,
0,
2.682611699425466
],
[
2.014002382190414,
8.75714870836519,
5.127536928200669
],
[
0,
0,
10.345795960971707
]
] | [
41,
41,
81,
81,
81,
81,
81,
16,
16,
16,
16,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.195492 | 1.7504 | 0.011702 | 71 | 71 | [
"Br",
"Nb",
"S",
"Tl"
] |
mp-20840 | mp-20840 | MnCo2Sn | # generated using pymatgen
data_MnCo2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23623430
_cell_length_b 4.23623430
_cell_length_c 4.23623430
_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_MnCo2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99094000
_cell_length_b 5.99094000
_cell_length_c 5.99094000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.222895506727663,
0.8647177054896904,
2.118117150000001
],
[
3.6686865201829884,
2.5941531164690694,
6.354351449999999
],
[
2.445791013455325,
1.72943541097938,
4.2362343
]
] | [
[
3.6686865201829884,
0,
2.1181171500000002
],
[
1.222895506727663,
3.4588708219587585,
2.1181171500000002
],
[
0,
0,
4.2362343
]
] | [
25,
27,
27,
50
] | [
1,
1,
1
] | -0.120815 | 0 | 0 | 225 | 225 | [
"Mn",
"Co",
"Sn"
] |
mp-3299 | mp-3299 | Sr(FeP)2 | # generated using pymatgen
data_Sr(FeP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29731727
_cell_length_b 6.29731727
_cell_length_c 6.29731727
_cell_angle_alpha 144.70064193
_cell_angle_beta 144.70064193
_cell_angle_gamma 50.78086103
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sr(FeP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81864600
_cell_length_b 3.81864600
_cell_length_c 11.37808001
_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
],
[
2.6370762281741156,
0.9050502066946049,
1.9908594749225952
],
[
0.6334382534396821,
2.715150620083814,
1.9908594752781272
],
[
2.139236981394622,
2.3679661203941107,
0.42617976356085224
],
[
1.1312775002191757,
1.2522347063843087... | [
[
3.6388952155413317,
0,
-1.1577991602551714
],
[
-0.3683807339275347,
3.6202008267784187,
-1.1577991595441064
],
[
0,
0,
6.29731727
]
] | [
38,
26,
26,
15,
15
] | [
1,
1,
1
] | -0.823784 | 0 | 0 | 139 | 139 | [
"Sr",
"Fe",
"P"
] |
mp-1225219 | mp-1225219 | EuAl8SiAu4 | # generated using pymatgen
data_EuAl8SiAu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29482100
_cell_length_b 4.29482100
_cell_length_c 14.47291100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_EuAl8SiAu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29482100
_cell_length_b 4.29482100
_cell_length_c 14.47291100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0.08376920886799999
],
[
2.1474105,
0,
11.76401624813
],
[
-1.3149096976402085e-16,
2.1474105,
11.76401624813
],
[
2.1474105,
0,
2.746133551873
],
[
-1.3149096976402085e-16,
2.1474105,
2.746133551873
],
[
2.1474105,
0,
... | [
[
4.294821,
0,
2.629819395280417e-16
],
[
-2.629819395280417e-16,
4.294821,
2.629819395280417e-16
],
[
0,
0,
14.472911
]
] | [
63,
13,
13,
13,
13,
13,
13,
13,
13,
14,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.481563 | 0 | 0 | 99 | 99 | [
"Al",
"Au",
"Eu",
"Si"
] |
mp-1215575 | mp-1215575 | ZnAu4 | # generated using pymatgen
data_ZnAu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.58936611
_cell_length_b 11.58936611
_cell_length_c 11.58936564
_cell_angle_alpha 14.76096524
_cell_angle_beta 14.76096524
_cell_angle_gamma 14.76096239
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZnAu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97748825
_cell_length_b 2.97748825
_cell_length_c 34.38348904
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.6667677869912385,
1.5568811090315622,
2.590853316631561
],
[
0.8875733630586379,
0.5181726765136395,
4.737155945805213
],
[
3.5168856307663887,
2.0531869433379835,
7.617171919877246
],
[
1.7376912068337875,
1.0144785108200607,
... | [
[
2.9528200125550965,
0,
0.3824811128412302
],
[
1.4516389812699297,
2.5713596198516226,
0.3824811128412302
],
[
0,
0,
11.58936564
]
] | [
30,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.059782 | 0 | 0.058416 | 166 | 166 | [
"Au",
"Zn"
] |
mp-1216714 | mp-1216714 | TiNbAlC | # generated using pymatgen
data_TiNbAlC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10325417
_cell_length_b 3.10325417
_cell_length_c 13.83347200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000372
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_TiNbAlC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10325417
_cell_length_b 3.10325417
_cell_length_c 13.83347200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
9.95379556722616e-16,
1.7916646639937697,
1.1398089254400003
],
[
1.5516269977554529,
0.8958323319968847,
12.693663074560002
],
[
1.5516269977554529,
0.8958323319968847,
8.162177317632
],
[
9.95379556722616e-16,
1.7916646639937697,
5.671294682367999
],... | [
[
3.103253995510905,
0,
8.790803110424271e-16
],
[
-1.5516269977554515,
2.6874969959906543,
1.900195143115588e-16
],
[
0,
0,
13.833472
]
] | [
22,
22,
41,
41,
13,
13,
6,
6
] | [
1,
1,
1
] | -0.605037 | 0 | 0.008975 | 164 | 164 | [
"Al",
"C",
"Nb",
"Ti"
] |
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