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-20460 | mp-20460 | NiSeO3 | # generated using pymatgen
data_NiSeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01392400
_cell_length_b 5.94957400
_cell_length_c 7.62682700
_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_NiSeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01392400
_cell_length_b 5.94957400
_cell_length_c 7.62682700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.821528045784201e-16,
2.9747810504260004,
1.821528045784201e-16
],
[
2.506962,
0,
3.8134135
],
[
2.506962,
0,
1.5350714944420235e-16
],
[
-1.821528045784201e-16,
2.9747810504260004,
3.8134135
],
[
4.921156378152,
0.117063818024,
1.90670... | [
[
5.013924,
0,
3.070142988884047e-16
],
[
-3.6430633776951572e-16,
5.949574,
3.6430633776951572e-16
],
[
0,
0,
7.626827
]
] | [
28,
28,
28,
28,
34,
34,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.255104 | 0 | 0 | 62 | 62 | [
"Ni",
"O",
"Se"
] |
mp-996 | mp-996 | OsO2 | # generated using pymatgen
data_OsO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51649100
_cell_length_b 4.51649100
_cell_length_c 3.22237200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Os... | # generated using pymatgen
data_OsO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51649100
_cell_length_b 4.51649100
_cell_length_c 3.22237200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Os... | [
[
1.6111859999999996,
2.2582455,
2.2582455000000006
],
[
0,
0,
0
],
[
1.6111859999999996,
3.65117648931,
0.8653145106900004
],
[
1.6111859999999998,
0.8653145106900002,
3.65117648931
],
[
3.222372,
1.3929309893100001,
1.3929309893100004
]... | [
[
3.222372,
0,
1.9731337777310274e-16
],
[
-2.7655531232639144e-16,
4.516491,
2.7655531232639144e-16
],
[
0,
0,
4.516491
]
] | [
76,
76,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.343401 | 0 | 0 | 136 | 136 | [
"Os",
"O"
] |
mp-1227377 | mp-1227377 | BaSrZnWO6 | # generated using pymatgen
data_BaSrZnWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77295411
_cell_length_b 5.77295411
_cell_length_c 5.77295411
_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_BaSrZnWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.16419000
_cell_length_b 8.16419000
_cell_length_c 8.16419000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.6665083047139275,
1.1783993231669145,
2.8864770549999976
],
[
4.999524914141784,
3.5351979695007465,
8.659431164999999
],
[
3.3330166094278564,
2.3567986463338304,
5.772954109999999
],
[
0,
0,
0
],
[
2.4649957608179505,
3.584365502860563,
... | [
[
4.999524914141784,
0,
2.886477055
],
[
1.666508304713928,
4.713597292667663,
2.886477055
],
[
0,
0,
5.772954109999999
]
] | [
56,
38,
30,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.653265 | 3.409 | 0.016025 | 216 | 216 | [
"Ba",
"O",
"Sr",
"W",
"Zn"
] |
mp-1216766 | mp-1216766 | Tm(Fe5Re)2 | # generated using pymatgen
data_Tm(Fe5Re)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69215700
_cell_length_b 6.46311657
_cell_length_c 6.46311657
_cell_angle_alpha 96.84405708
_cell_angle_beta 111.28424358
_cell_angle_gamma 68.71575642
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Tm(Fe5Re)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69215700
_cell_length_b 8.45476800
_cell_length_c 8.57834800
_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
],
[
3.8695182707630917,
4.705490483894786,
2.993360365836762
],
[
2.6569284710010517,
1.3161499495346778,
6.106021104908877
],
[
4.845214583235905,
4.650958508129649,
6.951909577288523
],
[
1.681232158528237,
1.370681925299815,
2... | [
[
4.372110317498713,
0,
1.7032288995523512
],
[
2.15433642426543,
6.0216404334294635,
0.93303636530375
],
[
0,
0,
6.463116205889538
]
] | [
69,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
75,
75
] | [
1,
1,
1
] | -0.047702 | 0 | 0.019901 | 71 | 71 | [
"Fe",
"Re",
"Tm"
] |
mp-754834 | mp-754834 | Er2TeO2 | # generated using pymatgen
data_Er2TeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87802237
_cell_length_b 3.87802237
_cell_length_c 7.19902400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000638
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Er2TeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87802237
_cell_length_b 3.87802237
_cell_length_c 7.19902400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-6.616197218248458e-16,
2.238977331213816,
5.801002335296
],
[
1.939010998014039,
1.119488665606908,
1.3980216647040018
],
[
0,
0,
3.599512
],
[
-6.616197218248458e-16,
2.238977331213816,
0.8632565649120009
],
[
1.939010998014039,
1.119488665... | [
[
3.8780219960280786,
0,
1.0985542232215769e-15
],
[
-1.9390109980140402,
3.3584659968207236,
2.374603841221167e-16
],
[
0,
0,
7.199024
]
] | [
68,
68,
52,
8,
8
] | [
1,
1,
1
] | -3.257967 | 0.4936 | 0.078892 | 164 | 164 | [
"Er",
"O",
"Te"
] |
mp-755743 | mp-755743 | Li2TiCrO4 | # generated using pymatgen
data_Li2TiCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93800186
_cell_length_b 5.93783218
_cell_length_c 5.90756214
_cell_angle_alpha 119.82003082
_cell_angle_beta 119.82465185
_cell_angle_gamma 89.86837951
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li2TiCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90756214
_cell_length_b 5.98321806
_cell_length_c 8.38783185
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.260424258057279,
2.435489804918123,
7.413862071693295
],
[
4.260424258057279,
2.435489804918123,
4.444861141693296
],
[
3.395728654079621,
4.870994222862752,
2.982626392290829
],
[
1.6978669211266224,
2.435489804918123,
2.9758061718459423
],
[
... | [
[
5.1251146738613125,
0,
2.9381099396947064
],
[
3.3957234659059967,
4.87100883588926,
0.013640440889772785
],
[
0,
0,
5.93800186
]
] | [
3,
3,
3,
3,
22,
22,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.654409 | 0 | 0.079877 | 74 | 74 | [
"Cr",
"Li",
"O",
"Ti"
] |
mp-865378 | mp-865378 | LuSnRh2 | # generated using pymatgen
data_LuSnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65419522
_cell_length_b 4.65419522
_cell_length_c 4.65419522
_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_LuSnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58202600
_cell_length_b 6.58202600
_cell_length_c 6.58202600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6871008631280695,
1.900067242050082,
4.654195219999999
],
[
0,
0,
0
],
[
4.030651294692104,
2.8501008630751237,
6.981292830000001
],
[
1.3435504315640343,
0.9500336210250397,
2.327097609999999
]
] | [
[
4.030651294692104,
0,
2.3270976100000005
],
[
1.343550431564035,
3.8001344841001656,
2.3270976100000005
],
[
0,
0,
4.65419522
]
] | [
71,
50,
45,
45
] | [
1,
1,
1
] | -0.856261 | 0 | 0 | 225 | 225 | [
"Lu",
"Sn",
"Rh"
] |
mp-1224529 | mp-1224529 | HfInNi2 | # generated using pymatgen
data_HfInNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22555600
_cell_length_b 3.22555600
_cell_length_c 6.20953800
_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_HfInNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22555600
_cell_length_b 3.22555600
_cell_length_c 6.20953800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
3.104769
],
[
1.612778,
1.612778,
1.3901727388260001
],
[
1.612778,
1.612778,
4.819365261174
]
] | [
[
3.225556,
0,
1.9750834154352701e-16
],
[
-1.9750834154352701e-16,
3.225556,
1.9750834154352701e-16
],
[
0,
0,
6.209538
]
] | [
72,
49,
28,
28
] | [
1,
1,
1
] | -0.35148 | 0 | 0.077991 | 123 | 123 | [
"Hf",
"In",
"Ni"
] |
mp-569257 | mp-569257 | Ca3(B3Rh4)2 | # generated using pymatgen
data_Ca3(B3Rh4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.87282491
_cell_length_b 9.00537526
_cell_length_c 5.63805389
_cell_angle_alpha 81.27037665
_cell_angle_beta 64.36534679
_cell_angle_gamma 34.36427656
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ca3(B3Rh4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55189400
_cell_length_b 9.81463600
_cell_length_c 17.13369800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.6792176828881724,
5.448217430314148e-16,
3.8231421925459927
],
[
3.6023209764485373,
0,
6.893629093117807
],
[
2.6407693296683568,
0,
0.855698014675474
],
[
4.377740638469902,
1.5717648815151204,
4.500606765705532
],
[
7.01850996889407,
3.3... | [
[
5.281538659336711,
0,
1.7113960293509474
],
[
2.640769331771219,
4.907317997799248,
0.8556980139220158
],
[
0,
0,
9.005375256312854
]
] | [
20,
20,
20,
5,
5,
5,
5,
5,
5,
45,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.620126 | 0 | 0 | 69 | 69 | [
"B",
"Ca",
"Rh"
] |
mp-973629 | mp-973629 | LuAlPd | # generated using pymatgen
data_LuAlPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04009515
_cell_length_b 7.04009515
_cell_length_c 4.02255100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999202
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LuAlPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04009515
_cell_length_b 7.04009515
_cell_length_c 4.02255100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
9.647673639054559e-16,
2.51991655308642,
1.4548740323037312
],
[
4.022551000000003,
6.096901735222192,
0.6102979592985313
],
[
1.3694733504850533e-15,
3.5769851821357728,
-2.0651736899218998
],
[
2.0112755000000018,
4.629090933172655,
2.672606036734335
... | [
[
4.022551,
0,
2.4631021032784923e-16
],
[
2.334240714390509e-15,
6.096901735222192,
-3.5200484241598193
],
[
0,
0,
7.04009515
]
] | [
71,
71,
71,
13,
13,
13,
46,
46,
46
] | [
1,
1,
1
] | -0.90008 | 0 | 0 | 189 | 189 | [
"Al",
"Lu",
"Pd"
] |
mp-862486 | mp-862486 | Sc2AlOs | # generated using pymatgen
data_Sc2AlOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65099202
_cell_length_b 4.65099202
_cell_length_c 4.65099202
_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_Sc2AlOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57749599
_cell_length_b 6.57749599
_cell_length_c 6.57749599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3426257473729006,
0.9493797705630341,
2.3254960100000006
],
[
4.027877242118702,
2.8481393116891036,
6.976488030000001
],
[
0,
0,
0
],
[
2.6852514947458017,
1.8987595411260692,
4.65099202
]
] | [
[
4.027877242118702,
0,
2.3254960100000006
],
[
1.3426257473729009,
3.7975190822521383,
2.3254960100000006
],
[
0,
0,
4.65099202
]
] | [
21,
21,
13,
76
] | [
1,
1,
1
] | -0.480399 | 0 | 0 | 225 | 225 | [
"Sc",
"Al",
"Os"
] |
mp-4979 | mp-4979 | AlCuS2 | # generated using pymatgen
data_AlCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47619250
_cell_length_b 6.47619250
_cell_length_c 6.47619250
_cell_angle_alpha 131.43156967
_cell_angle_beta 131.43156967
_cell_angle_gamma 71.12829614
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AlCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32684000
_cell_length_b 5.32684000
_cell_length_c 10.53631000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.933537761240329,
2.376916158940818,
-2.190733550889595
],
[
0.47255506420839466,
3.5653742384112275,
1.0473626991501193
],
[
3.394520458272263,
1.188458079470409,
1.0473626990706908
],
[
0,
0,
0
],
[
3.8712666186003024,
1.8146138570525068,
... | [
[
4.855503155304198,
0,
-2.190733550969024
],
[
-0.9884276328235396,
4.753832317881637,
-2.190733550810166
],
[
0,
0,
6.4761925
]
] | [
13,
13,
29,
29,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.06045 | 1.6756 | 0 | 122 | 122 | [
"Al",
"Cu",
"S"
] |
mp-1103919 | mp-1103919 | CeMg12 | # generated using pymatgen
data_CeMg12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90326751
_cell_length_b 7.90326751
_cell_length_c 7.90326751
_cell_angle_alpha 97.80674228
_cell_angle_beta 97.80674228
_cell_angle_gamma 136.74704947
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeMg12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.39012400
_cell_length_b 10.39012400
_cell_length_c 5.82556400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
4.83183286118361,
5.763311686867893,
3.619174632711985
],
[
3.291388487929418,
1.5836154506343292,
7.504646516236319
],
[
2.124092411196291,
1.583615450634329,
2.545656752950361
],
[
5.999128937916737,
5.763311686867893,
8.57... | [
[
5.415480898607861,
0,
2.1470357589813722
],
[
2.7077404505051685,
7.346927137502222,
1.0735178799669312
],
[
0,
0,
7.90326751
]
] | [
58,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.000801 | 0 | 0.007879 | 139 | 139 | [
"Ce",
"Mg"
] |
mp-7621 | mp-7621 | KTcO4 | # generated using pymatgen
data_KTcO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72253743
_cell_length_b 7.72253743
_cell_length_c 7.72253743
_cell_angle_alpha 135.97451163
_cell_angle_beta 135.97451163
_cell_angle_gamma 64.01974309
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KTcO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78901200
_cell_length_b 5.78901200
_cell_length_c 13.09675600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.244890034252543,
2.647410904412129,
-2.169795887328468
],
[
0.6838370671340543,
3.9711163566181935,
1.6914728274758768
],
[
0,
0,
0
],
[
3.805943001371031,
1.3237054522060645,
1.6914728278671873
],
[
3.0629842229047455,
4.299919496124372,
... | [
[
5.366995968489518,
0,
-2.169795886937157
],
[
-0.8772158999844335,
5.294821808824258,
-2.1697958877197787
],
[
0,
0,
7.72253743
]
] | [
19,
19,
43,
43,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.157137 | 3.2158 | 0 | 88 | 88 | [
"K",
"Tc",
"O"
] |
mp-980060 | mp-980060 | TbAg3 | # generated using pymatgen
data_TbAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16777251
_cell_length_b 5.16777251
_cell_length_c 5.16777251
_cell_angle_alpha 127.81438397
_cell_angle_beta 127.81438397
_cell_angle_gamma 76.92591212
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54584600
_cell_length_b 4.54584600
_cell_length_c 8.09284000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
0,
0,
0
],
[
2.817115403912816,
0.9908454595231866,
0.5845029818491517
],
[
0.28625408393239243,
2.97253637856956,
0.5845029815657704
],
[
1.5516847439226038,
1.9816909190463732,
-1.9993832732925383
]
] | [
[
4.0825460639030275,
0,
-1.999383273009157
],
[
-0.9791765760578188,
3.9633818380927464,
-1.9993832735759198
],
[
0,
0,
5.16777251
]
] | [
65,
47,
47,
47
] | [
1,
1,
1
] | -0.22701 | 0 | 0.03993 | 139 | 139 | [
"Ag",
"Tb"
] |
mp-2693 | mp-2693 | SnSe | # generated using pymatgen
data_SnSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28887133
_cell_length_b 4.28887133
_cell_length_c 4.28887133
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn... | # generated using pymatgen
data_SnSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06538000
_cell_length_b 6.06538000
_cell_length_c 6.06538000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn... | [
[
0,
0,
0
],
[
2.4761810168951675,
1.7509243884919743,
4.28887133
]
] | [
[
3.714271525342752,
0,
2.1444356650000005
],
[
1.2380905084475833,
3.5018487769839486,
2.144435665
],
[
0,
0,
4.288871329999999
]
] | [
50,
34
] | [
1,
1,
1
] | -0.665918 | 0.8203 | 0.002632 | 225 | 225 | [
"Sn",
"Se"
] |
mp-625051 | mp-625051 | NaHO | # generated using pymatgen
data_NaHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36098525
_cell_length_b 3.36098525
_cell_length_c 3.36098532
_cell_angle_alpha 69.08153479
_cell_angle_beta 69.08153479
_cell_angle_gamma 69.08151967
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na... | # generated using pymatgen
data_NaHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81130638
_cell_length_b 3.81130638
_cell_length_c 7.62153700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
3.9098233574105024,
2.9863568416034596,
5.680164606925523
],
[
1.533419103391073,
1.171238752200379,
2.227740775592014
],
[
2.0387652692970564,
1.5572265173691169,
2.961904225811359
]
] | [
[
3.1394608863015527,
0,
1.2000029975380195
],
[
0.8259978572814188,
3.028851629971966,
1.2000029975380195
],
[
0,
0,
3.36098532
]
] | [
11,
1,
8
] | [
1,
1,
1
] | -1.504242 | 3.2972 | 0.047572 | 160 | 160 | [
"H",
"Na",
"O"
] |
mp-1012110 | mp-1012110 | Cs | # generated using pymatgen
data_Cs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35440500
_cell_length_b 8.73184900
_cell_length_c 10.02203700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs
... | # generated using pymatgen
data_Cs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35440500
_cell_length_b 8.73184900
_cell_length_c 10.02203700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs
... | [
[
3.9199010020449996,
6.54888675,
3.9208614032880007
],
[
1.4345039979549998,
2.18296225,
6.101175596711999
],
[
3.919901002045,
2.18296225,
1.0901570967120002
],
[
1.4345039979549996,
6.54888675,
8.931879903288
]
] | [
[
5.354405,
0,
3.2786274722942916e-16
],
[
-5.346715464244009e-16,
8.731849,
5.346715464244009e-16
],
[
0,
0,
10.022037
]
] | [
55,
55,
55,
55
] | [
1,
1,
1
] | 0.046314 | 0 | 0.046314 | 57 | 57 | [
"Cs"
] |
mp-862880 | mp-862880 | PmBiPd2 | # generated using pymatgen
data_PmBiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97889441
_cell_length_b 4.97889441
_cell_length_c 4.97889441
_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_PmBiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04122000
_cell_length_b 7.04122000
_cell_length_c 7.04122000
_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
],
[
2.874566027880222,
2.0326251312825834,
4.978894409999997
],
[
4.311849041820333,
3.0489376969238755,
7.468341614999997
],
[
1.437283013940111,
1.016312565641292,
2.4894472049999994
]
] | [
[
4.3118490418203335,
0,
2.489447204999999
],
[
1.4372830139401103,
4.065250262565168,
2.489447204999999
],
[
0,
0,
4.978894409999999
]
] | [
61,
83,
46,
46
] | [
1,
1,
1
] | -0.720478 | 0 | 0 | 225 | 225 | [
"Pm",
"Bi",
"Pd"
] |
mp-11521 | mp-11521 | ScNi | # generated using pymatgen
data_ScNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16671400
_cell_length_b 3.16671400
_cell_length_c 3.16671400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc... | # generated using pymatgen
data_ScNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16671400
_cell_length_b 3.16671400
_cell_length_c 3.16671400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc... | [
[
1.583357,
1.583357,
1.5833570000000001
],
[
0,
0,
0
]
] | [
[
3.166714,
0,
1.9390530819575556e-16
],
[
-1.9390530819575556e-16,
3.166714,
1.9390530819575556e-16
],
[
0,
0,
3.166714
]
] | [
21,
28
] | [
1,
1,
1
] | -0.507148 | 0 | 0 | 221 | 221 | [
"Sc",
"Ni"
] |
mp-1104878 | mp-1104878 | VPO4F | # generated using pymatgen
data_VPO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16521854
_cell_length_b 5.16521854
_cell_length_c 7.26165431
_cell_angle_alpha 70.97233015
_cell_angle_beta 70.97233015
_cell_angle_gamma 90.54785631
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_VPO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26971526
_cell_length_b 7.33956199
_cell_length_c 7.26165431
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.59953542
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.441498698626191,
0,
2.7888326502100047
],
[
4.566499015740949,
2.420897492644831,
4.735670795630016
],
[
2.774271441738277,
1.85098433031134,
0.13142456792001037
],
[
1.4757291924912401,
2.990810654978321,
3.7622517229200105
],
[
2.869783957167... | [
[
4.882997397252382,
0,
-1.6839890095799894
],
[
-0.6329967630228643,
4.841794985289662,
-1.6839890095799894
],
[
0,
0,
7.26165431
]
] | [
23,
23,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.703401 | 1.5537 | 0 | 15 | 15 | [
"F",
"O",
"P",
"V"
] |
mp-978505 | mp-978505 | SmLuRu2 | # generated using pymatgen
data_SmLuRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79740838
_cell_length_b 4.79740838
_cell_length_c 4.79740838
_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_SmLuRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78456000
_cell_length_b 6.78456000
_cell_length_c 6.78456000
_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
],
[
2.7697850196055667,
1.9585337697920107,
4.7974083799999985
],
[
4.15467752940835,
2.937800654688016,
7.1961125699999995
],
[
1.384892509802783,
0.9792668848960044,
2.3987041899999992
]
] | [
[
4.1546775294083504,
0,
2.3987041899999997
],
[
1.3848925098027824,
3.9170675395840213,
2.3987041899999992
],
[
0,
0,
4.79740838
]
] | [
62,
71,
44,
44
] | [
1,
1,
1
] | -0.30234 | 0 | 0.0665 | 225 | 225 | [
"Lu",
"Ru",
"Sm"
] |
mp-30766 | mp-30766 | Li5Sn2 | # generated using pymatgen
data_Li5Sn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13819915
_cell_length_b 7.13819915
_cell_length_c 7.13819961
_cell_angle_alpha 38.57595125
_cell_angle_beta 38.57595125
_cell_angle_gamma 38.57595745
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li5Sn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71572771
_cell_length_b 4.71572771
_cell_length_c 19.79572537
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.201994432842732,
1.9998551416699797,
5.126781919269856
],
[
2.2642007073406187,
1.4141415674879594,
7.8065035350731
],
[
4.139788158344846,
2.585568715852,
2.4470603034666145
],
[
1.3682378371091621,
0.8545541008767157,
3.2284949404596044
],
[
... | [
[
4.451034889203916,
0,
1.557682114269858
],
[
1.9529539764815484,
3.99971028333996,
1.557682114269858
],
[
0,
0,
7.13819961
]
] | [
3,
3,
3,
3,
3,
50,
50
] | [
1,
1,
1
] | -0.396751 | 0 | 0 | 166 | 166 | [
"Li",
"Sn"
] |
mp-27442 | mp-27442 | RbCrI3 | # generated using pymatgen
data_RbCrI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.11166476
_cell_length_b 8.11166476
_cell_length_c 14.42091642
_cell_angle_alpha 84.76938546
_cell_angle_beta 84.76938546
_cell_angle_gamma 60.11998986
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbCrI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.04131400
_cell_length_b 8.12637200
_cell_length_c 14.42091642
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.04627499
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
7.981426967307085,
4.77760053258501,
13.706707440372663
],
[
3.9715387212615956,
2.4439067064357824,
2.19320382972314
],
[
7.792470605342184,
4.976871488453617,
6.466782823193756
],
[
3.8916185327074584,
2.7066350529103698,
9.433128446902048
],
[
... | [
[
8.077886402826756,
0,
0.7394974250479023
],
[
3.990312093107229,
7.0235075380165695,
0.7394974250479022
],
[
0,
0,
14.42091642
]
] | [
37,
37,
37,
37,
24,
24,
24,
24,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.000397 | 0.1919 | 0.063556 | 5 | 5 | [
"Cr",
"I",
"Rb"
] |
mp-865156 | mp-865156 | Dy2ZnGa | # generated using pymatgen
data_Dy2ZnGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04954569
_cell_length_b 5.04954569
_cell_length_c 5.04954569
_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_Dy2ZnGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14113600
_cell_length_b 7.14113600
_cell_length_c 7.14113600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.373034845110222,
3.0922025933425026,
7.5743185350000015
],
[
1.4576782817034075,
1.030734197780834,
2.524772845000001
],
[
2.915356563406814,
2.061468395561669,
5.04954569
],
[
0,
0,
0
]
] | [
[
4.373034845110222,
0,
2.524772845000001
],
[
1.4576782817034075,
4.122936791123336,
2.5247728450000007
],
[
0,
0,
5.04954569
]
] | [
66,
66,
30,
31
] | [
1,
1,
1
] | -0.486996 | 0 | 0.000741 | 225 | 225 | [
"Dy",
"Zn",
"Ga"
] |
mp-1180153 | mp-1180153 | NaV3(SO7)2 | # generated using pymatgen
data_NaV3(SO7)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17039171
_cell_length_b 7.17039171
_cell_length_c 7.17039187
_cell_angle_alpha 58.97683947
_cell_angle_beta 58.97683947
_cell_angle_gamma 58.97683227
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_NaV3(SO7)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05921643
_cell_length_b 7.05921643
_cell_length_c 17.69839107
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
6.933788167612026,
2.889218219010707,
8.65282971729916
],
[
3.1593845626448234,
0.24060831484277379,
5.467328064294965
],
[
2.2586752835375274,
5.537828123178641,
7.0600788907970635
],
[
5.72774131899933,
4.019324368503869,
1... | [
[
6.14473198275428,
0,
3.4748829557970633
],
[
2.0898333597753056,
5.778436438021414,
3.4748829557970633
],
[
0,
0,
7.17039187
]
] | [
11,
23,
23,
23,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.127098 | 1.9288 | 0.041489 | 155 | 155 | [
"Na",
"O",
"S",
"V"
] |
mp-774172 | mp-774172 | Mn3OF5 | # generated using pymatgen
data_Mn3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.77429827
_cell_length_b 10.77429827
_cell_length_c 3.24586000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 141.65687243
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Mn3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07651400
_cell_length_b 20.35350000
_cell_length_c 3.24586000
_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
],
[
1.6229300000000009,
5.5312091452431815,
5.134589258862482
],
[
1.6229300000000004,
3.3420234006767062,
9.612342076400491
],
[
3.245860000000001,
4.358981069362224,
1.7630218261967041
],
[
3.2458600000000004,
2.325065731991189,
... | [
[
3.24586,
0,
1.987516029740214e-16
],
[
1.0748767052755095e-15,
6.6840468013534124,
-2.3239123871990146
],
[
0,
0,
10.77429827
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.742461 | 0 | 0.032114 | 65 | 65 | [
"F",
"Mn",
"O"
] |
mp-1105589 | mp-1105589 | Al2Si2H4O9 | # generated using pymatgen
data_Al2Si2H4O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27162293
_cell_length_b 5.23861764
_cell_length_c 7.29663051
_cell_angle_alpha 90.39509329
_cell_angle_beta 89.21474162
_cell_angle_gamma 120.20862890
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Al2Si2H4O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27162293
_cell_length_b 9.05441663
_cell_length_c 7.29663051
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.78525838
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-0.8444760658305911,
4.5553386116699555,
3.8307962119498695
],
[
4.3782993349584105,
1.514842873394866,
3.8307962578210764
],
[
-0.03128287526375778,
3.026105193352105,
1.0869567032985752
],
[
2.646957746241544,
1.4669381660792278,
1.0869567268213418
]... | [
[
5.238493553336215,
0,
0.036123606851235716
],
[
-2.586510380742448,
4.555411498253927,
0.03612353812487105
],
[
0,
0,
7.29663051
]
] | [
13,
13,
14,
14,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.594255 | 4.5065 | 0.030245 | 8 | 8 | [
"Al",
"H",
"O",
"Si"
] |
mp-8244 | mp-8244 | Ti5TlSe8 | # generated using pymatgen
data_Ti5TlSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.61871536
_cell_length_b 9.61871536
_cell_length_c 9.24489335
_cell_angle_alpha 75.72251417
_cell_angle_beta 75.72251417
_cell_angle_gamma 21.41339345
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti5TlSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.90252800
_cell_length_b 3.57395800
_cell_length_c 9.24489335
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.53596355
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.540330263064098,
4.4744834999543945,
-1.4719671531204115
],
[
2.760375817514954,
4.488613918847252,
4.980807405279806
],
[
2.712396129201568,
1.3522784033562174,
4.727044657701137
],
[
0.36826439692662766,
7.596688596552573,
1.947736396058039
],
[
... | [
[
3.511739284232473,
0,
-0.6639751417536698
],
[
-0.43107875810427704,
8.948966999908789,
-2.279959164487153
],
[
0,
0,
9.61871536
]
] | [
22,
22,
22,
22,
22,
81,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.376569 | 0 | 0 | 12 | 12 | [
"Se",
"Ti",
"Tl"
] |
mp-1223895 | mp-1223895 | HoSc(BRh)8 | # generated using pymatgen
data_HoSc(BRh)8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33079700
_cell_length_b 5.33079700
_cell_length_c 7.41104200
_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_HoSc(BRh)8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33079700
_cell_length_b 5.33079700
_cell_length_c 7.41104200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.6653985,
2.6653985,
3.264171741477156e-16
],
[
0,
0,
3.705521
],
[
1.7665674870329997,
0,
1.111493257076
],
[
3.5642295129669996,
0,
1.1114932570760003
],
[
2.6653984999999993,
4.4234580350209995,
4.812715852716001
],
[
2.665398... | [
[
5.330797,
0,
3.264171741477156e-16
],
[
-3.264171741477156e-16,
5.330797,
3.264171741477156e-16
],
[
0,
0,
7.411042
]
] | [
67,
21,
5,
5,
5,
5,
5,
5,
5,
5,
45,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.55456 | 0 | 0.03727 | 115 | 115 | [
"B",
"Ho",
"Rh",
"Sc"
] |
mp-11736 | mp-11736 | ZrSiO4 | # generated using pymatgen
data_ZrSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31316328
_cell_length_b 6.31316328
_cell_length_c 6.31316328
_cell_angle_alpha 135.44883976
_cell_angle_beta 135.44883976
_cell_angle_gamma 64.83359839
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78615800
_cell_length_b 4.78615800
_cell_length_c 10.65877599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.842899345942882,
2.183088280952239,
4.498913643744745
],
[
0.5498622484781696,
3.274632421428358,
1.3423320037546116
],
[
0,
0,
0
],
[
3.135936443407594,
1.0915441404761193,
1.3423320037348783
],
[
2.996533135157893,
3.9918860761352173,
... | [
[
4.428973540872307,
0,
-1.814249636274988
],
[
-0.7431748489865432,
4.366176561904479,
-1.814249636235522
],
[
0,
0,
6.31316328
]
] | [
40,
40,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.479154 | 4.0315 | 0.079606 | 88 | 88 | [
"Zr",
"Si",
"O"
] |
mp-13583 | mp-13583 | Sc2Si2Ru | # generated using pymatgen
data_Sc2Si2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45293751
_cell_length_b 5.45293751
_cell_length_c 9.50187124
_cell_angle_alpha 64.19893989
_cell_angle_beta 64.19893989
_cell_angle_gamma 44.12093594
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sc2Si2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.10743401
_cell_length_b 4.09608200
_cell_length_c 9.50187124
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.01030363
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.1413832402055144,
3.7513891380294813,
8.517970901357073
],
[
4.594798097904285,
1.6766803114485955,
7.0992161419042
],
[
3.7441768161857323,
1.2898180702827184,
1.9365775411754769
],
[
1.2907619584869625,
3.364526896863603,
3.35533230062835
],
[
... | [
[
3.9797642146585246,
0,
0.9692082159627424
],
[
1.9057958417327223,
5.041207208312199,
0.8298792565550642
],
[
0,
0,
8.655460970014742
]
] | [
21,
21,
21,
21,
14,
14,
14,
14,
44,
44
] | [
1,
1,
1
] | -0.860309 | 0 | 0.007072 | 12 | 12 | [
"Sc",
"Si",
"Ru"
] |
mp-996945 | mp-996945 | Cs2TlInH6 | # generated using pymatgen
data_Cs2TlInH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48150056
_cell_length_b 6.48150056
_cell_length_c 6.48150056
_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_Cs2TlInH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.16622600
_cell_length_b 9.16622600
_cell_length_c 9.16622600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.613144139603065,
3.969092284890856,
9.72225084
],
[
1.871048046534355,
1.3230307616302863,
3.240750280000001
],
[
0,
0,
0
],
[
3.742096093068711,
2.6460615232605718,
6.481500560000001
],
[
4.549258736151446,
1.5045611663720542,
7.879547... | [
[
5.613144139603065,
0,
3.240750279999999
],
[
1.8710480465343535,
5.292123046521141,
3.2407502800000003
],
[
0,
0,
6.481500559999999
]
] | [
55,
55,
81,
49,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.089965 | 0.6858 | 0 | 225 | 225 | [
"Cs",
"H",
"In",
"Tl"
] |
mp-10469 | mp-10469 | NbSiPt | # generated using pymatgen
data_NbSiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85790300
_cell_length_b 6.48592300
_cell_length_c 7.43233800
_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_NbSiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85790300
_cell_length_b 6.48592300
_cell_length_c 7.43233800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.89342725,
3.0695214330569995,
2.4888595937220006
],
[
0.96447575,
0.173440066943,
6.205028593722
],
[
2.8934272499999993,
6.312482933057,
1.2273094062780006
],
[
0.9644757499999997,
3.416401566943,
4.943478406278
],
[
0.9644757499999999,
1.... | [
[
3.857903,
0,
2.362284280185486e-16
],
[
-3.971482420733099e-16,
6.485923,
3.971482420733099e-16
],
[
0,
0,
7.432338
]
] | [
41,
41,
41,
41,
14,
14,
14,
14,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.774564 | 0 | 0 | 62 | 62 | [
"Nb",
"Si",
"Pt"
] |
mp-1221319 | mp-1221319 | Na2SbAs | # generated using pymatgen
data_Na2SbAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15249100
_cell_length_b 6.62428700
_cell_length_c 12.17535079
_cell_angle_alpha 62.84075219
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na2SbAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62428700
_cell_length_b 6.15249100
_cell_length_c 12.17535079
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.15924781
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.4044242452550004,
0.6781806035259971,
3.5356475925532167
],
[
5.480669745255,
2.6180224989692986,
1.5824415842772148
],
[
3.748066754745,
5.914225601464594,
6.700530761107644
],
[
0.6718212547449999,
3.9743837060212917,
8.653736769383647
],
[
4... | [
[
6.152491,
0,
3.7673142049664494e-16
],
[
-4.036684578810439e-16,
6.592406204990592,
-0.649121473046886
],
[
0,
0,
10.885299826707747
]
] | [
11,
11,
11,
11,
11,
11,
11,
11,
51,
51,
51,
51,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.38285 | 0.4337 | 0.019951 | 14 | 14 | [
"As",
"Na",
"Sb"
] |
mp-16341 | mp-16341 | Li2HgGe | # generated using pymatgen
data_Li2HgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57798608
_cell_length_b 4.57798608
_cell_length_c 4.57798608
_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_Li2HgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47425000
_cell_length_b 6.47425000
_cell_length_c 6.47425000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3215507478171795,
0.9344774954636803,
2.28899304
],
[
3.9646522434515394,
2.803432486391042,
6.86697912
],
[
2.64310149563436,
1.8689549909273606,
4.57798608
],
[
0,
0,
0
]
] | [
[
3.964652243451539,
0,
2.2889930400000003
],
[
1.3215507478171797,
3.737909981854723,
2.2889930400000003
],
[
0,
0,
4.57798608
]
] | [
3,
3,
80,
32
] | [
1,
1,
1
] | -0.275064 | 0 | 0.052238 | 225 | 225 | [
"Li",
"Hg",
"Ge"
] |
mp-1095673 | mp-1095673 | CrCoSi | # generated using pymatgen
data_CrCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60066500
_cell_length_b 5.75563000
_cell_length_c 6.71716100
_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_CrCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60066500
_cell_length_b 5.75563000
_cell_length_c 6.71716100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.90016625,
0.15012985292,
2.1603464521760003
],
[
0.9001662499999997,
3.02794485292,
1.1982340478240001
],
[
2.7004987499999995,
5.60550014708,
4.5568145478240005
],
[
2.70049875,
2.72768514708,
5.518926952176001
],
[
0.90016625,
0.837662878... | [
[
3.600665,
0,
2.204771433525952e-16
],
[
-3.52430692828824e-16,
5.75563,
3.52430692828824e-16
],
[
0,
0,
6.717161
]
] | [
24,
24,
24,
24,
27,
27,
27,
27,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.337199 | 0 | 0.079815 | 62 | 62 | [
"Co",
"Cr",
"Si"
] |
mp-1183423 | mp-1183423 | Be3Co | # generated using pymatgen
data_Be3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10549432
_cell_length_b 4.10549432
_cell_length_c 4.10549432
_cell_angle_alpha 135.79950517
_cell_angle_beta 135.79950517
_cell_angle_gamma 64.29045610
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Be3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08920600
_cell_length_b 3.08920600
_cell_length_c 6.95226201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
2.0286882778073143,
0.7057639572818609,
0.8905005482412822
],
[
0.36159925537118426,
2.117291871845582,
0.8905005483089976
],
[
1.1951437665892493,
1.4115279145637214,
-1.1622466117248604
],
[
0,
0,
0
]
] | [
[
2.8622327890253794,
0,
-1.1622466117925756
],
[
-0.47194525584688074,
2.8230558291274424,
-1.162246611657145
],
[
0,
0,
4.105494320000001
]
] | [
4,
4,
4,
27
] | [
1,
1,
1
] | -0.25368 | 0 | 0.003406 | 139 | 139 | [
"Be",
"Co"
] |
mvc-5052 | mvc-5052 | Zn2MoWO6 | # generated using pymatgen
data_Zn2MoWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38146023
_cell_length_b 5.37609100
_cell_length_c 7.90294603
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.24614958
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zn2MoWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38146023
_cell_length_b 5.37609100
_cell_length_c 9.50250333
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.73676544
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.12467155028999999,
0.0841049431171267,
5.925367901466875
],
[
2.812722426381,
2.6063922775203245,
5.893649766299148
],
[
5.251424825800999,
5.296894879152217,
1.9067753032624164
],
[
2.56337394971,
2.774596782760136,
1.938493580035654
],
[
-1.6... | [
[
5.376091,
0,
3.2919063175374465e-16
],
[
-3.294908809368504e-16,
5.380994441274901,
-0.07080275446795273
],
[
0,
0,
7.90294603
]
] | [
30,
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30,
42,
42,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.880404 | 1.6804 | 0.053337 | 14 | 14 | [
"Mo",
"O",
"W",
"Zn"
] |
mp-1219989 | mp-1219989 | PrFeCo4 | # generated using pymatgen
data_PrFeCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07011664
_cell_length_b 5.07011664
_cell_length_c 3.94140900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000841
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrFeCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07011664
_cell_length_b 5.07011664
_cell_length_c 3.94140900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.603556240377753e-16,
1.4636164794295807,
2.5350585348328423
],
[
0,
0,
0
],
[
1.1207112480755503e-15,
2.9272329588591615,
4.296656830869232e-7
],
[
1.970704500000001,
3.653195514355109,
-1.2574036008458578
],
[
1.9707045000000007,
1.4753078... | [
[
3.941409,
0,
2.413416957990285e-16
],
[
1.6810668721133253e-15,
4.3908494382887415,
-2.535057675501475
],
[
0,
0,
5.07011664
]
] | [
59,
26,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.032148 | 0 | 0.017133 | 187 | 187 | [
"Co",
"Fe",
"Pr"
] |
mp-567855 | mp-567855 | RbGeI3 | # generated using pymatgen
data_RbGeI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59912900
_cell_length_b 10.41364600
_cell_length_c 17.19098000
_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_RbGeI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59912900
_cell_length_b 10.41364600
_cell_length_c 17.19098000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.574813404976999,
6.978298734706,
2.9223118811800006
],
[
0.02431559502299989,
1.7714757347060002,
5.67317811882
],
[
2.323880095023,
3.435347265294,
11.51780188118
],
[
2.2752489049769995,
8.642170265294,
14.26866811882
],
[
0.15642097641899974... | [
[
4.599129,
0,
2.816154304357883e-16
],
[
-6.376519120676819e-16,
10.413646,
6.376519120676819e-16
],
[
0,
0,
17.19098
]
] | [
37,
37,
37,
37,
32,
32,
32,
32,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.030275 | 2.1998 | 0.00459 | 19 | 19 | [
"Ge",
"I",
"Rb"
] |
mp-30855 | mp-30855 | UPt3 | # generated using pymatgen
data_UPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77701050
_cell_length_b 5.77701050
_cell_length_c 4.99760300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000577
_symmetry_Int_Tables_number 1
_chemical_formula_structural U... | # generated using pymatgen
data_UPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77701050
_cell_length_b 5.77701050
_cell_length_c 4.99760300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U... | [
[
3.748202250000001,
3.335358373360706,
3.358889361134892e-7
],
[
1.2494007500000006,
1.6676791866803526,
2.8885054179444687
],
[
3.7482022500000003,
0.8247557448103284,
1.428519019960691
],
[
3.7482022500000003,
0.8247557448103279,
4.348497423164691
],
... | [
[
4.997603,
0,
3.060149258679605e-16
],
[
1.9154473001929058e-15,
5.003037560041059,
-2.8885047461665954
],
[
0,
0,
5.777010499999999
]
] | [
92,
92,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.729523 | 0 | 0 | 194 | 194 | [
"Pt",
"U"
] |
mp-1106365 | mp-1106365 | Th5Pb4 | # generated using pymatgen
data_Th5Pb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.82838827
_cell_length_b 9.82838827
_cell_length_c 6.64749600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000183
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Th5Pb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.82838827
_cell_length_b 9.82838827
_cell_length_c 6.64749600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.323748000000001,
2.8372112543733197,
4.914194225619182
],
[
3.3237480000000024,
5.674422508746639,
1.8123836319969788e-7
],
[
6.647496000000002,
5.674422508746639,
1.8123836319969788e-7
],
[
6.647496000000001,
2.8372112543733197,
4.914194225619182
],... | [
[
6.647496,
0,
4.070417349372417e-16
],
[
3.258737460221087e-15,
8.511633763119958,
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],
[
0,
0,
9.82838827
]
] | [
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
82,
82,
82,
82,
82,
82,
82,
82
] | [
1,
1,
1
] | -0.355902 | 0 | 0 | 193 | 193 | [
"Pb",
"Th"
] |
mp-989604 | mp-989604 | YMoN3 | # generated using pymatgen
data_YMoN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36266456
_cell_length_b 7.36266456
_cell_length_c 6.29992126
_cell_angle_alpha 73.36103109
_cell_angle_beta 73.36103109
_cell_angle_gamma 81.47953717
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YMoN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.15711000
_cell_length_b 9.61011000
_cell_length_c 6.29992126
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.20466390
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.218616586622238,
6.417523142807054,
2.093173648636505
],
[
5.851944092024175,
4.973273489088648,
4.282513224748061
],
[
4.691863028157551,
0.6185017699564784,
8.164282626767886
],
[
2.0585355227556126,
2.062751423674885,
5.974943050656331
],
[
... | [
[
6.036131246453052,
0,
1.8039200253318073
],
[
1.8743483683267366,
7.036024912763533,
1.0908716900725846
],
[
0,
0,
7.362664560000001
]
] | [
39,
39,
39,
39,
42,
42,
42,
42,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.102436 | 1.8386 | 0 | 15 | 15 | [
"Mo",
"N",
"Y"
] |
mp-561511 | mp-561511 | FeAsS | # generated using pymatgen
data_FeAsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67173600
_cell_length_b 5.73963800
_cell_length_c 5.76262332
_cell_angle_alpha 67.92248749
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | # generated using pymatgen
data_FeAsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73963800
_cell_length_b 5.67173600
_cell_length_c 5.76262332
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.07751251
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.0500644136720007,
1.5326773438454144,
1.0892792764088497
],
[
2.8859324136719993,
3.7861087037922583,
-0.36527133876664974
],
[
5.621671586328,
3.7861087037922583,
2.5160403212333504
],
[
2.7858035863280004,
1.5326773438454144,
3.97059093640885
],
... | [
[
5.671736,
0,
3.472936669004406e-16
],
[
-3.256817154294539e-16,
5.318786047637673,
-2.1573037223578013
],
[
0,
0,
5.76262332
]
] | [
26,
26,
26,
26,
33,
33,
33,
33,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.617649 | 0.7361 | 0 | 14 | 14 | [
"Fe",
"As",
"S"
] |
mp-1207374 | mp-1207374 | Ce2Ge6Au | # generated using pymatgen
data_Ce2Ge6Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18336300
_cell_length_b 4.22802400
_cell_length_c 11.36514151
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.60537957
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ce2Ge6Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18336300
_cell_length_b 22.34200599
_cell_length_c 4.22802400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.202526946349004,
2.114012,
5.738521089863741
],
[
0.47990021083632023,
2.114012,
2.563005175775698
],
[
2.023689558426342,
2.114012,
10.807879837879
],
[
1.5620297497429643,
2.114012,
8.342302191617817
],
[
4.075997962430791,
0,
10.4034... | [
[
4.111903100302634,
0,
-0.7699213488990845
],
[
-2.5889180291590943e-16,
4.228024,
2.5889180291590943e-16
],
[
0,
0,
11.36514151
]
] | [
58,
58,
32,
32,
32,
32,
32,
32,
79
] | [
1,
1,
1
] | -0.387699 | 0 | 0.065118 | 38 | 38 | [
"Au",
"Ce",
"Ge"
] |
mp-13349 | mp-13349 | KUCuS3 | # generated using pymatgen
data_KUCuS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34636692
_cell_length_b 7.34636692
_cell_length_c 10.29570800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 148.71261350
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KUCuS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96195800
_cell_length_b 14.14847400
_cell_length_c 10.29570800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4966217866758248e-16,
3.6307813976455523,
7.721781
],
[
1.9809789997787193,
3.443455601897649,
2.5739270000000007
],
[
0,
0,
5.147854
],
[
0,
0,
0
],
[
1.2927172028089243e-16,
6.611157445553103,
2.5739270000000007
],
[
1.9809789... | [
[
3.9619579995574385,
0,
1.1223313578670122e-15
],
[
-1.980978999778719,
7.074236999543202,
4.49835236697e-16
],
[
0,
0,
10.295708
]
] | [
19,
19,
92,
92,
29,
29,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.461766 | 0 | 0 | 63 | 63 | [
"Cu",
"K",
"S",
"U"
] |
mp-867193 | mp-867193 | Sr2BiAu | # generated using pymatgen
data_Sr2BiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67217725
_cell_length_b 5.67217725
_cell_length_c 5.67217725
_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_Sr2BiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02167000
_cell_length_b 8.02167000
_cell_length_c 8.02167000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.912249593268158,
3.473484998280773,
8.508265875000001
],
[
1.6374165310893873,
1.1578283327602563,
2.836088625000001
],
[
0,
0,
0
],
[
3.2748330621787733,
2.315656665520515,
5.672177250000001
]
] | [
[
4.912249593268157,
0,
2.836088625
],
[
1.6374165310893856,
4.6313133310410315,
2.8360886250000004
],
[
0,
0,
5.67217725
]
] | [
38,
38,
83,
79
] | [
1,
1,
1
] | -0.851088 | 0.4476 | 0 | 225 | 225 | [
"Sr",
"Bi",
"Au"
] |
mp-755309 | mp-755309 | Li3NbS4 | # generated using pymatgen
data_Li3NbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10508600
_cell_length_b 6.10508600
_cell_length_c 6.10508600
_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_Li3NbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10508600
_cell_length_b 6.10508600
_cell_length_c 6.10508600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
3.052543
],
[
-1.8691435071048296e-16,
3.052543,
1.8691435071048296e-16
],
[
3.052543,
0,
1.8691435071048296e-16
],
[
0,
0,
0
],
[
1.32098798325,
1.32098798325,
1.3209879832500002
],
[
1.3209879832499998,
4.78409801675,
... | [
[
6.105086,
0,
3.738287014209659e-16
],
[
-3.738287014209659e-16,
6.105086,
3.738287014209659e-16
],
[
0,
0,
6.105086
]
] | [
3,
3,
3,
41,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.390694 | 2.77 | 0.010209 | 215 | 215 | [
"Li",
"Nb",
"S"
] |
mp-2415 | mp-2415 | DyTl3 | # generated using pymatgen
data_DyTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77829200
_cell_length_b 4.77829200
_cell_length_c 4.77829200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | # generated using pymatgen
data_DyTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77829200
_cell_length_b 4.77829200
_cell_length_c 4.77829200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | [
[
0,
0,
0
],
[
-1.4629300007978513e-16,
2.389146,
2.389146
],
[
2.389146,
2.389146,
2.9258600015957026e-16
],
[
2.389146,
0,
2.389146
]
] | [
[
4.778292,
0,
2.9258600015957026e-16
],
[
-2.9258600015957026e-16,
4.778292,
2.9258600015957026e-16
],
[
0,
0,
4.778292
]
] | [
66,
81,
81,
81
] | [
1,
1,
1
] | -0.233354 | 0 | 0 | 221 | 221 | [
"Dy",
"Tl"
] |
mp-864794 | mp-864794 | ZnAg3 | # generated using pymatgen
data_ZnAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10049600
_cell_length_b 4.10049600
_cell_length_c 4.10049600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | # generated using pymatgen
data_ZnAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10049600
_cell_length_b 4.10049600
_cell_length_c 4.10049600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
0,
0,
0
],
[
-1.2554148253291312e-16,
2.050248,
2.050248
],
[
2.050248,
0,
2.050248
],
[
2.050248,
2.050248,
2.5108296506582624e-16
]
] | [
[
4.100496,
0,
2.5108296506582624e-16
],
[
-2.5108296506582624e-16,
4.100496,
2.5108296506582624e-16
],
[
0,
0,
4.100496
]
] | [
30,
47,
47,
47
] | [
1,
1,
1
] | -0.02834 | 0 | 0 | 221 | 221 | [
"Zn",
"Ag"
] |
mp-862485 | mp-862485 | GaCuRh2 | # generated using pymatgen
data_GaCuRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25107223
_cell_length_b 4.25107223
_cell_length_c 4.25107223
_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_GaCuRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01192400
_cell_length_b 6.01192400
_cell_length_c 6.01192400
_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
],
[
2.4543576963350424,
1.7354929705359021,
4.25107223
],
[
3.681536544502564,
2.6032394558038527,
6.376608344999999
],
[
1.2271788481675212,
0.8677464852679511,
2.1255361149999996
]
] | [
[
3.6815365445025643,
0,
2.1255361149999996
],
[
1.2271788481675203,
3.470985941071803,
2.125536115
],
[
0,
0,
4.251072229999999
]
] | [
31,
29,
45,
45
] | [
1,
1,
1
] | -0.373037 | 0 | 0 | 225 | 225 | [
"Cu",
"Ga",
"Rh"
] |
mp-20048 | mp-20048 | U(Ni2P)2 | # generated using pymatgen
data_U(Ni2P)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02046000
_cell_length_b 7.02046000
_cell_length_c 3.65827400
_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_U(Ni2P)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02046000
_cell_length_b 7.02046000
_cell_length_c 3.65827400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.1493959668855065e-16,
3.51023,
3.51023
],
[
1.829137,
0,
1.120023386125996e-16
],
[
1.8291369999999998,
4.1432648782,
1.1283423721200003
],
[
1.8291369999999998,
2.8771951218000003,
5.892117627879999
],
[
1.829137,
1.12834237212,
4.143... | [
[
3.658274,
0,
2.240046772251992e-16
],
[
-4.2987919337710135e-16,
7.02046,
4.2987919337710135e-16
],
[
0,
0,
7.02046
]
] | [
92,
92,
28,
28,
28,
28,
28,
28,
28,
28,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.678558 | 0 | 0 | 136 | 136 | [
"Ni",
"P",
"U"
] |
mp-28011 | mp-28011 | Tl2Sn2S3 | # generated using pymatgen
data_Tl2Sn2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.32711930
_cell_length_b 8.32711930
_cell_length_c 7.19098170
_cell_angle_alpha 76.16573650
_cell_angle_beta 76.16573650
_cell_angle_gamma 59.85931656
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tl2Sn2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.43320600
_cell_length_b 8.30940600
_cell_length_c 7.19098170
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.01624523
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.6467671846763725,
0.05883161230979541,
1.1048428619031911
],
[
6.03901699399989,
5.441685333492815,
1.4440372870094036
],
[
2.314663243830648,
7.069680723785613,
1.3569456752595492
],
[
-0.07758656549286759,
1.6868270026025929,
1.0177512501533388
],
... | [
[
6.982381824507079,
0,
-1.7194655758485218
],
[
-1.0209513960000571,
7.128512336095409,
-4.145865186988735
],
[
0,
0,
8.3271193
]
] | [
81,
81,
81,
81,
50,
50,
50,
50,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.62046 | 0.8482 | 0 | 15 | 15 | [
"S",
"Sn",
"Tl"
] |
mp-1103591 | mp-1103591 | BaTmFe4O7 | # generated using pymatgen
data_BaTmFe4O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39527682
_cell_length_b 6.39527682
_cell_length_c 6.39527682
_cell_angle_alpha 119.07506468
_cell_angle_beta 119.07506468
_cell_angle_gamma 91.60964264
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_BaTmFe4O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48447600
_cell_length_b 6.48447600
_cell_length_c 8.91635600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.8807326127046715,
1.311067682555341,
3.1976384099071886
],
[
0,
0,
0
],
[
3.593893233709864,
0.7437844291258355,
-0.021049039492290585
],
[
-0.7986977906407492,
3.264469376960385,
1.6639095660054164
],
[
2.0336214379046185,
3.36558940518051... | [
[
5.5893683061366435,
0,
-3.107817167648856
],
[
-3.6558061614546005,
5.244270730221363,
-0.17964248507353456
],
[
0,
0,
6.39527682
]
] | [
56,
69,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.19318 | 0 | 0.073586 | 82 | 82 | [
"Ba",
"Fe",
"O",
"Tm"
] |
mp-1245558 | mp-1245558 | NaMnN | # generated using pymatgen
data_NaMnN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03573900
_cell_length_b 3.03739862
_cell_length_c 10.25170600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.98193787
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaMnN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03656881
_cell_length_b 3.03656881
_cell_length_c 10.25170600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5178708514840547,
0.8800898962808993,
7.784971257398001
],
[
-0.0000018488771327407935,
1.7508530996412546,
2.659118257398
],
[
1.5178705206331007,
2.6301142488784386,
5.265388970366001
],
[
-0.0000015180261788197161,
0.0008287470437154785,
0.139535970... | [
[
3.035739,
0,
1.8588540246983935e-16
],
[
-1.5178699973930783,
2.6309429959221537,
1.8598702488587935e-16
],
[
0,
0,
10.251706
]
] | [
11,
11,
25,
25,
7,
7
] | [
1,
1,
1
] | -0.240146 | 0 | 0.078638 | 186 | 186 | [
"Mn",
"N",
"Na"
] |
mp-867804 | mp-867804 | ScPaRu2 | # generated using pymatgen
data_ScPaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72537400
_cell_length_b 4.72537400
_cell_length_c 4.72537400
_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_ScPaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68268800
_cell_length_b 6.68268800
_cell_length_c 6.68268800
_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
],
[
2.7281959509216587,
1.9291258573023868,
4.725374
],
[
4.092293926382488,
2.893688785953579,
7.088061
],
[
1.3640979754608291,
0.964562928651193,
2.362687
]
] | [
[
4.092293926382489,
0,
2.3626869999999998
],
[
1.3640979754608282,
3.858251714604772,
2.362687
],
[
0,
0,
4.7253739999999995
]
] | [
21,
91,
44,
44
] | [
1,
1,
1
] | -0.530379 | 0 | 0 | 225 | 225 | [
"Pa",
"Ru",
"Sc"
] |
mp-1112016 | mp-1112016 | K2ScInI6 | # generated using pymatgen
data_K2ScInI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.77140082
_cell_length_b 8.77140082
_cell_length_c 8.77140082
_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_K2ScInI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.40463400
_cell_length_b 12.40463400
_cell_length_c 12.40463400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.5320853122985527,
1.7904546948691622,
4.385700409999999
],
[
7.596255936895658,
5.371364084607489,
13.157101229999999
],
[
0,
0,
0
],
[
5.064170624597106,
3.580909389738327,
8.771400819999998
],
[
3.713981709349525,
5.490364865447273,
6... | [
[
7.596255936895657,
0,
4.385700409999999
],
[
2.5320853122985545,
7.161818779476652,
4.385700409999999
],
[
0,
0,
8.77140082
]
] | [
19,
19,
21,
49,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.346045 | 2.04 | 0.046751 | 225 | 225 | [
"I",
"In",
"K",
"Sc"
] |
mp-1224900 | mp-1224900 | GaAsRh4 | # generated using pymatgen
data_GaAsRh4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08342900
_cell_length_b 5.55027200
_cell_length_c 7.68790700
_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_GaAsRh4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08342900
_cell_length_b 5.55027200
_cell_length_c 7.68790700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.4317896453724766e-16,
3.97141387552,
4.90165574506
],
[
-7.325089355731819e-17,
1.1962778755199999,
2.7862512549400003
],
[
2.0417145,
1.6306421622399998,
6.494636202902001
],
[
2.0417144999999994,
4.40577816224,
1.1932707970980003
],
[
2.0417... | [
[
4.083429,
0,
2.5003791271977384e-16
],
[
-3.398561419598589e-16,
5.550272,
3.398561419598589e-16
],
[
0,
0,
7.687907
]
] | [
31,
31,
33,
33,
45,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.414966 | 0 | 0.043962 | 26 | 26 | [
"As",
"Ga",
"Rh"
] |
mp-1223428 | mp-1223428 | LaCeNi10 | # generated using pymatgen
data_LaCeNi10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96955900
_cell_length_b 4.91602700
_cell_length_c 8.51295200
_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_LaCeNi10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96955900
_cell_length_b 4.91602700
_cell_length_c 8.51295200
_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,
4.256476
],
[
-1.5050991825179913e-16,
2.4580135,
1.5050991825179913e-16
],
[
-1.5050991825179913e-16,
2.4580135,
2.7729238549600006
],
[
0,
0,
7.143830955744001
],
[
0,
0,
1.369121044256
],
[
-1.5050991825179913e-16,
2.... | [
[
3.969559,
0,
2.430653861688284e-16
],
[
-3.0101983650359826e-16,
4.916027,
3.0101983650359826e-16
],
[
0,
0,
8.512952
]
] | [
57,
58,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.314358 | 0 | 0 | 47 | 47 | [
"Ce",
"La",
"Ni"
] |
mp-1221780 | mp-1221780 | Mn3FeAs4 | # generated using pymatgen
data_Mn3FeAs4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47291000
_cell_length_b 5.42667600
_cell_length_c 6.02084004
_cell_angle_alpha 89.81309113
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn3FeAs4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42667600
_cell_length_b 3.47291000
_cell_length_c 6.02084004
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.18690887
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.586516571674941e-18,
0.04224102122302977,
4.851417618649852
],
[
1.7364549999999999,
2.7017539509593247,
1.8320805319058375
],
[
1.7364549999999999,
5.418751353693508,
1.1824927763906283
],
[
-1.6682699601001766e-16,
2.7244916024141674,
4.195220026110... | [
[
3.47291,
0,
2.1265440576134172e-16
],
[
-3.3228630160263887e-16,
5.426647125260762,
0.01770273637349151
],
[
0,
0,
6.02084004
]
] | [
25,
25,
25,
26,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.248035 | 0 | 0.007883 | 6 | 6 | [
"As",
"Fe",
"Mn"
] |
mp-1227346 | mp-1227346 | Ca2CuAg | # generated using pymatgen
data_Ca2CuAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95423824
_cell_length_b 5.95423824
_cell_length_c 4.53527800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 139.69820624
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca2CuAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10239600
_cell_length_b 11.17954199
_cell_length_c 4.53527800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.5442786628823167,
4.535278,
1.4832274044653493
],
[
3.3051283675830865,
2.267639,
3.052649783341498
],
[
2.190482453451547,
2.267639,
0.01510030940097565
],
[
1.6626757262712182,
4.535278,
4.530999229117352
]
] | [
[
3.851282605094083,
0,
-1.4132498768374133
],
[
7.293283274380156e-16,
4.535278,
2.7770568429717046e-16
],
[
0,
0,
5.9542382400000005
]
] | [
20,
20,
29,
47
] | [
1,
1,
1
] | -0.224761 | 0 | 0.015689 | 38 | 38 | [
"Ag",
"Ca",
"Cu"
] |
mp-7066 | mp-7066 | ScNiGe | # generated using pymatgen
data_ScNiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08977800
_cell_length_b 6.47687400
_cell_length_c 7.08698400
_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_ScNiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08977800
_cell_length_b 6.47687400
_cell_length_c 7.08698400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0224444999999995,
6.44539639236,
2.076004397088001
],
[
1.0224444999999998,
3.20695939236,
1.4674876029120003
],
[
3.0673335,
0.031477607639999995,
5.010979602912
],
[
3.0673335,
3.2699146076399996,
5.6194963970880005
],
[
1.0224445,
1.2104... | [
[
4.089778,
0,
2.504266768461632e-16
],
[
-3.9659415062903566e-16,
6.476874,
3.9659415062903566e-16
],
[
0,
0,
7.086984
]
] | [
21,
21,
21,
21,
28,
28,
28,
28,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.817657 | 0 | 0 | 62 | 62 | [
"Sc",
"Ni",
"Ge"
] |
mp-398 | mp-398 | ErGa3 | # generated using pymatgen
data_ErGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25504900
_cell_length_b 4.25504900
_cell_length_c 4.25504900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | # generated using pymatgen
data_ErGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25504900
_cell_length_b 4.25504900
_cell_length_c 4.25504900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | [
[
0,
0,
0
],
[
2.1275245,
2.1275245,
2.605466069032573e-16
],
[
2.1275245,
0,
2.1275245
],
[
-1.3027330345162864e-16,
2.1275245,
2.1275245
]
] | [
[
4.255049,
0,
2.605466069032573e-16
],
[
-2.605466069032573e-16,
4.255049,
2.605466069032573e-16
],
[
0,
0,
4.255049
]
] | [
68,
31,
31,
31
] | [
1,
1,
1
] | -0.526656 | 0 | 0 | 221 | 221 | [
"Er",
"Ga"
] |
mp-1102564 | mp-1102564 | Sc2Fe3Si | # generated using pymatgen
data_Sc2Fe3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98824307
_cell_length_b 4.98824307
_cell_length_c 7.92026200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.96733129
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sc2Fe3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98824307
_cell_length_b 4.98824307
_cell_length_c 7.92026200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.001466106582732255,
2.880911070801022,
7.425546594956001
],
[
2.495030752501541,
1.4403028471137587,
0.4947154050439996
],
[
2.495030752501541,
1.4403028471137587,
3.4654155949559993
],
[
0.001466106582732255,
2.880911070801022,
4.454846405044001
],
... | [
[
4.988243070000001,
0,
3.054417954522234e-16
],
[
-2.491657998243192,
4.321366606201534,
3.0544179545222335e-16
],
[
0,
0,
7.920262
]
] | [
21,
21,
21,
21,
26,
26,
26,
26,
26,
26,
14,
14
] | [
1,
1,
1
] | -0.497349 | 0 | 0 | 194 | 194 | [
"Fe",
"Sc",
"Si"
] |
mp-20469 | mp-20469 | YbIn3 | # generated using pymatgen
data_YbIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68717600
_cell_length_b 4.68717600
_cell_length_c 4.68717600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YbIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68717600
_cell_length_b 4.68717600
_cell_length_c 4.68717600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
0,
0,
0
],
[
2.343588,
0,
2.343588
],
[
-1.4350337713600735e-16,
2.343588,
2.343588
],
[
2.343588,
2.343588,
2.870067542720147e-16
]
] | [
[
4.687176,
0,
2.870067542720147e-16
],
[
-2.870067542720147e-16,
4.687176,
2.870067542720147e-16
],
[
0,
0,
4.687176
]
] | [
70,
49,
49,
49
] | [
1,
1,
1
] | -0.346119 | 0 | 0 | 221 | 221 | [
"Yb",
"In"
] |
mp-975341 | mp-975341 | La3Mg | # generated using pymatgen
data_La3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33239942
_cell_length_b 7.33239942
_cell_length_c 5.74983000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999476
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33239942
_cell_length_b 7.33239942
_cell_length_c 5.74983000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.312372500000002,
5.2363736986472595,
-1.737258541075047
],
[
4.312372500000002,
5.2363736986472595,
1.7372649156867332
],
[
4.312372500000001,
2.2273479601649386,
0.000003462497045383538
],
[
1.4374575000000016,
4.122696543542539,
3.6661956667580453
... | [
[
5.74983,
0,
3.520755452570713e-16
],
[
2.4311581623687566e-15,
6.350044503707478,
-3.66620029074491
],
[
0,
0,
7.33239942
]
] | [
57,
57,
57,
57,
57,
57,
12,
12
] | [
1,
1,
1
] | -0.00466 | 0 | 0.050407 | 194 | 194 | [
"La",
"Mg"
] |
mp-666 | mp-666 | UTe2 | # generated using pymatgen
data_UTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86181873
_cell_length_b 7.86181873
_cell_length_c 7.86181873
_cell_angle_alpha 148.85715222
_cell_angle_beta 133.62706646
_cell_angle_gamma 56.91776946
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_UTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22084400
_cell_length_b 6.19078600
_cell_length_c 13.82358201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U... | [
[
2.935532005594185,
4.897401827445867,
2.6723568820498516
],
[
0.4511500807709606,
0.7526619453678314,
1.6189549864130388
],
[
1.8630124145169598,
1.4136742062768508,
-1.176386617057976
],
[
1.523669671848185,
4.236389566536847,
-2.394120244479135
],
... | [
[
4.065924550523305,
0,
-1.1330408845937
],
[
-0.67924246415816,
5.650063772813699,
-2.437465976943412
],
[
0,
0,
7.86181873
]
] | [
92,
92,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.958995 | 0 | 0 | 71 | 71 | [
"Te",
"U"
] |
mp-1218207 | mp-1218207 | SrLaScO4 | # generated using pymatgen
data_SrLaScO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87002147
_cell_length_b 6.87002147
_cell_length_c 5.89051400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 130.52829079
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SrLaScO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74932200
_cell_length_b 12.47934600
_cell_length_c 5.89051400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.1590124387340177,
3.023147266622,
-0.01314178171324175
],
[
2.0627891810826617,
0.077890266622,
4.477442717082731
],
[
4.655189147851992,
2.8385267768339997,
3.2344249454852503
],
[
0.5666124719646898,
5.7837837768339995,
1.229875989884238
],
[
... | [
[
5.221801619816677,
0,
-2.4057205346305115
],
[
2.255223752099098e-15,
5.890514,
3.6068995577163357e-16
],
[
0,
0,
6.87002147
]
] | [
38,
38,
57,
57,
21,
21,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.67082 | 3.6511 | 0.03018 | 36 | 36 | [
"La",
"O",
"Sc",
"Sr"
] |
mp-706325 | mp-706325 | CaDyMnSnO6 | # generated using pymatgen
data_CaDyMnSnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82848700
_cell_length_b 5.46114200
_cell_length_c 9.42017951
_cell_angle_alpha 54.95395916
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CaDyMnSnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46114200
_cell_length_b 5.82848700
_cell_length_c 9.42017951
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.04604084
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.661334800454412,
4.712838817869,
5.791012692369151
],
[
5.391844329312926,
1.115648182131,
1.953140467689333
],
[
0.11444657639257627,
1.9059443914349998,
5.8045409123693155
],
[
2.8449561052510886,
3.922542608565,
1.9666686876894988
],
[
0.018... | [
[
5.461019057717028,
0,
0.03664417300768846
],
[
-3.5689189742109796e-16,
5.828487,
3.5689189742109796e-16
],
[
0,
0,
7.712388622367325
]
] | [
20,
20,
66,
66,
25,
25,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.817545 | 0.8886 | 0.052179 | 7 | 7 | [
"Ca",
"Dy",
"Mn",
"O",
"Sn"
] |
mp-862668 | mp-862668 | CeHg3 | # generated using pymatgen
data_CeHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87041618
_cell_length_b 6.87041618
_cell_length_c 5.06123600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000175
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87041618
_cell_length_b 6.87041618
_cell_length_c 5.06123600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.795927000000001,
3.9666365610194516,
1.211540205518471e-7
],
[
1.2653090000000013,
1.9833182805097258,
3.4352081505770107
],
[
3.7959270000000003,
0.9753998969912436,
1.6894422388700756
],
[
3.7959270000000003,
0.9753998969912436,
5.180967130297537
]... | [
[
5.061236,
0,
3.0991132335646766e-16
],
[
2.2779810866307465e-15,
5.949954841529177,
-3.43520790826897
],
[
0,
0,
6.87041618
]
] | [
58,
58,
80,
80,
80,
80,
80,
80
] | [
1,
1,
1
] | -0.314921 | 0 | 0 | 194 | 194 | [
"Ce",
"Hg"
] |
mp-1225114 | mp-1225114 | GaFe4Co8Si3 | # generated using pymatgen
data_GaFe4Co8Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.25832473
_cell_length_b 13.25832473
_cell_length_c 13.25832445
_cell_angle_alpha 17.34970015
_cell_angle_beta 17.34970015
_cell_angle_gamma 17.34969914
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_GaFe4Co8Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99942409
_cell_length_b 3.99942409
_cell_length_c 39.16710826
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0,
0,
0
],
[
5.146945842382649,
3.017708823560657,
6.040505152266091
],
[
0.7375443468475449,
0.4324300568546081,
8.424260312727272
],
[
2.2066014380986734,
1.2937537782113986,
12.053989233825202
],
[
3.67788875113152,
2.156385102203867,
... | [
[
3.9536715658444,
0,
0.6032205074966817
],
[
1.9308186233857938,
3.450138880415265,
0.6032205074966817
],
[
0,
0,
13.25832445
]
] | [
31,
26,
26,
26,
26,
27,
27,
27,
27,
27,
27,
27,
27,
14,
14,
14
] | [
1,
1,
1
] | -0.327624 | 0 | 0.000671 | 166 | 166 | [
"Co",
"Fe",
"Ga",
"Si"
] |
mp-1095026 | mp-1095026 | DyAgSe2 | # generated using pymatgen
data_DyAgSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42504415
_cell_length_b 7.42504415
_cell_length_c 7.42504415
_cell_angle_alpha 135.05631213
_cell_angle_beta 135.05631213
_cell_angle_gamma 65.44271574
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_DyAgSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67614000
_cell_length_b 5.67614000
_cell_length_c 12.49351800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7127701797514714,
1.295839640783086,
1.550849337551967
],
[
0.003273827636695044,
0.0038913482570883057,
0.007914717782337297
],
[
0.8124856795674164,
4.082985531215272,
1.964243561182193
],
[
2.348125699215364,
2.7910372386892734,
-1.748278513827259
... | [
[
5.245136371762723,
0,
-2.1695874552398218
],
[
-0.8974237068290668,
5.167793170103991,
-2.169587455202015
],
[
0,
0,
7.42504415
]
] | [
66,
66,
47,
47,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.40825 | 0.6037 | 0.034043 | 109 | 109 | [
"Ag",
"Dy",
"Se"
] |
mp-4170 | mp-4170 | NaTaO3 | # generated using pymatgen
data_NaTaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98310100
_cell_length_b 3.98310100
_cell_length_c 3.98310100
_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_NaTaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98310100
_cell_length_b 3.98310100
_cell_length_c 3.98310100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9915504999999998,
1.9915505,
1.9915505000000002
],
[
0,
0,
0
],
[
0,
0,
1.9915505
],
[
-1.2194729725826554e-16,
1.9915505,
1.2194729725826554e-16
],
[
1.9915505,
0,
1.2194729725826554e-16
]
] | [
[
3.983101,
0,
2.438945945165311e-16
],
[
-2.438945945165311e-16,
3.983101,
2.438945945165311e-16
],
[
0,
0,
3.983101
]
] | [
11,
73,
8,
8,
8
] | [
1,
1,
1
] | -3.054061 | 2.3172 | 0.014601 | 221 | 221 | [
"Na",
"Ta",
"O"
] |
mp-867871 | mp-867871 | SmMgZn2 | # generated using pymatgen
data_SmMgZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90143228
_cell_length_b 4.90143228
_cell_length_c 4.90143228
_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_SmMgZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93167201
_cell_length_b 6.93167201
_cell_length_c 6.93167201
_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
],
[
2.8298432462727217,
2.0010013491343956,
4.901432280000002
],
[
4.244764869409082,
3.0015020237015926,
7.352148420000001
],
[
1.4149216231363613,
1.000500674567199,
2.4507161400000017
]
] | [
[
4.244764869409082,
0,
2.4507161400000004
],
[
1.4149216231363606,
4.002002698268789,
2.4507161400000004
],
[
0,
0,
4.90143228
]
] | [
62,
12,
30,
30
] | [
1,
1,
1
] | -0.350757 | 0 | 0 | 225 | 225 | [
"Mg",
"Sm",
"Zn"
] |
mp-861939 | mp-861939 | Ac3Sn | # generated using pymatgen
data_Ac3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32624600
_cell_length_b 5.32624600
_cell_length_c 5.32624600
_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_Ac3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32624600
_cell_length_b 5.32624600
_cell_length_c 5.32624600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
-1.6306925288428486e-16,
2.663123,
2.663123
],
[
2.663123,
0,
2.663123
],
[
2.663123,
2.663123,
3.261385057685697e-16
],
[
0,
0,
0
]
] | [
[
5.326246,
0,
3.261385057685697e-16
],
[
-3.261385057685697e-16,
5.326246,
3.261385057685697e-16
],
[
0,
0,
5.326246
]
] | [
89,
89,
89,
50
] | [
1,
1,
1
] | -0.311223 | 0 | 0 | 221 | 221 | [
"Ac",
"Sn"
] |
mp-10746 | mp-10746 | Mg2Cu3Si | # generated using pymatgen
data_Mg2Cu3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02233328
_cell_length_b 5.02233328
_cell_length_c 7.87348300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999053
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Mg2Cu3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02233328
_cell_length_b 5.02233328
_cell_length_c 7.87348300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.5111669994458734,
1.4498226664086111,
7.395168907750001
],
[
1.2944336714026305e-15,
2.8996453328172227,
3.458427407750001
],
[
1.2944336714026305e-15,
2.8996453328172227,
0.4783140922500005
],
[
2.5111669994458734,
1.4498226664086111,
4.41505559225000... | [
[
5.022333998891744,
0,
1.422711431385055e-15
],
[
-2.5111669994458703,
4.349467999225833,
3.075292187801613e-16
],
[
0,
0,
7.873483
]
] | [
12,
12,
12,
12,
29,
29,
29,
29,
29,
29,
14,
14
] | [
1,
1,
1
] | -0.222511 | 0 | 0 | 194 | 194 | [
"Mg",
"Cu",
"Si"
] |
mp-1114573 | mp-1114573 | Rb2LiPrCl6 | # generated using pymatgen
data_Rb2LiPrCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55987376
_cell_length_b 7.55987376
_cell_length_c 7.55987376
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Rb2LiPrCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.69127600
_cell_length_b 10.69127600
_cell_length_c 10.69127600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.1823475751877965,
1.5431527693213072,
3.7799368800000006
],
[
6.547042725563383,
4.629458307963923,
11.339810640000001
],
[
4.364695150375589,
3.086305538642615,
7.55987376
],
[
0,
0,
0
],
[
3.303690135661087,
4.586793220197727,
5.72215... | [
[
6.547042725563382,
0,
3.779936880000001
],
[
2.182347575187794,
6.172611077285231,
3.7799368800000006
],
[
0,
0,
7.559873759999999
]
] | [
37,
37,
3,
59,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.432115 | 4.8746 | 0.040101 | 225 | 225 | [
"Cl",
"Li",
"Pr",
"Rb"
] |
mp-1039385 | mp-1039385 | Ca5Mg | # generated using pymatgen
data_Ca5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81680244
_cell_length_b 3.81680244
_cell_length_c 18.73763600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000761
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81680244
_cell_length_b 3.81680244
_cell_length_c 18.73763600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.2514730733556347e-15,
2.2036320006686165,
2.7573555632159996
],
[
0,
0,
6.083079839219999
],
[
-1.2514730733556347e-15,
2.2036320006686165,
9.368818
],
[
0,
0,
12.654556160779997
],
[
-1.2514730733556347e-15,
2.2036320006686165,
15.980... | [
[
3.816802000971872,
0,
1.0812120100563392e-15
],
[
-1.908401000485937,
3.3054480010029246,
2.337117445561904e-16
],
[
0,
0,
18.737636
]
] | [
20,
20,
20,
20,
20,
12
] | [
1,
1,
1
] | 0.034179 | 0 | 0.060699 | 187 | 187 | [
"Ca",
"Mg"
] |
mp-20470 | mp-20470 | Gd2O3 | # generated using pymatgen
data_Gd2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74655628
_cell_length_b 3.74655628
_cell_length_c 5.95228800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000501
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Gd2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74655628
_cell_length_b 3.74655628
_cell_length_c 5.95228800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.054387855125236e-16,
2.1630753313925166,
1.4802566458560005
],
[
1.8732779981439067,
1.081537665696258,
4.472031354144001
],
[
0,
0,
0
],
[
3.054387855125236e-16,
2.1630753313925166,
3.8421007151040008
],
[
1.8732779981439067,
1.08153766569... | [
[
3.7465559962878126,
0,
1.0613129364592441e-15
],
[
-1.8732779981439058,
3.2446129970887743,
2.2941040780637074e-16
],
[
0,
0,
5.952288
]
] | [
64,
64,
8,
8,
8
] | [
1,
1,
1
] | -3.856001 | 3.1283 | 0.039411 | 164 | 164 | [
"Gd",
"O"
] |
mp-1102854 | mp-1102854 | YNiP | # generated using pymatgen
data_YNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90728246
_cell_length_b 3.90728246
_cell_length_c 15.58529000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000775
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90728246
_cell_length_b 3.90728246
_cell_length_c 15.58529000
_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,
7.792645
],
[
0,
0,
0
],
[
0,
0,
11.6889675
],
[
0,
0,
3.8963225
],
[
1.9536410011480994,
1.1279353340830165,
9.779753889710001
],
[
-9.587620328135391e-16,
2.255870668166033,
5.80553611029
],
[
-9.5876203281... | [
[
3.9072820022962005,
0,
1.1068429084044503e-15
],
[
-1.9536410011481016,
3.3838060022490493,
2.392520479001798e-16
],
[
0,
0,
15.58529
]
] | [
39,
39,
39,
39,
28,
28,
28,
28,
15,
15,
15,
15
] | [
1,
1,
1
] | -1.220318 | 0 | 0 | 194 | 194 | [
"Ni",
"P",
"Y"
] |
mp-542281 | mp-542281 | KGdTe4 | # generated using pymatgen
data_KGdTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85935400
_cell_length_b 6.85935400
_cell_length_c 8.94798400
_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_KGdTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85935400
_cell_length_b 6.85935400
_cell_length_c 8.94798400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.429677,
3.429677,
4.200142960159297e-16
],
[
0,
0,
4.473992
],
[
3.429677,
3.429677,
4.473992
],
[
2.4247473422299994,
5.85442434223,
2.5886428232160004
],
[
1.0049296577699998,
2.42474734223,
2.588642823216... | [
[
6.859354,
0,
4.200142960159297e-16
],
[
-4.200142960159297e-16,
6.859354,
4.200142960159297e-16
],
[
0,
0,
8.947984
]
] | [
19,
19,
64,
64,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.227883 | 0 | 0 | 125 | 125 | [
"Gd",
"K",
"Te"
] |
mp-1222284 | mp-1222284 | LuCuGe | # generated using pymatgen
data_LuCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19854168
_cell_length_b 4.20047642
_cell_length_c 3.61505900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.01081070
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LuCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19950905
_cell_length_b 4.19950905
_cell_length_c 3.61505900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.615059,
0.0003491595950586436,
4.198290085679508
],
[
1.8075295,
1.2123403073101526,
2.100552044721845
],
[
1.8075294999999998,
2.4245872629230143,
0.001213688438942096
]
] | [
[
3.615059,
0,
-5.813458257817371e-16
],
[
-2.227068648335418e-16,
3.6370791151963,
-2.0974765191773
],
[
0,
0,
4.198823150454236
]
] | [
71,
29,
32
] | [
1,
1,
1
] | -0.610508 | 0 | 0 | 187 | 187 | [
"Cu",
"Ge",
"Lu"
] |
mp-555839 | mp-555839 | MnNi(BiO3)2 | # generated using pymatgen
data_MnNi(BiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44189000
_cell_length_b 5.66115800
_cell_length_c 7.76464566
_cell_angle_alpha 90.00001753
_cell_angle_beta 89.73725669
_cell_angle_gamma 89.99985550
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_MnNi(BiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44189000
_cell_length_b 5.66115800
_cell_length_c 9.46130836
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.84858808
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.720987134536472,
0,
3.8948239396446303
],
[
5.441752855093593,
2.8306695785188545,
7.7895294954341345
],
[
5.441812715039907,
2.8305846611488548,
3.9072845864215244
],
[
2.7208728560623467,
0.0000056611579999817085,
0.01249282094260377
],
[
0.0... | [
[
5.441832781420626,
0,
0.024954982585753044
],
[
0.000014285537804934341,
5.661157999981709,
-0.0000017320664878464574
],
[
0,
0,
7.76464566
]
] | [
25,
25,
28,
28,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.621012 | 0 | 0.015241 | 14 | 14 | [
"Bi",
"Mn",
"Ni",
"O"
] |
mp-1207485 | mp-1207485 | Y2MgTiO6 | # generated using pymatgen
data_Y2MgTiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63825400
_cell_length_b 5.34176800
_cell_length_c 9.36185386
_cell_angle_alpha 55.58334291
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y2MgTiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34176800
_cell_length_b 5.63825400
_cell_length_c 9.36185386
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.41665709
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.5713709027209903,
0.371465088282,
1.9244564934647648
],
[
2.7702834266376475,
5.266788911718001,
5.833609971875401
],
[
0.09945626195832681,
3.190592088282,
1.9545767392053188
],
[
5.24219806740031,
2.4476619117180003,
5.803489726134847
],
[
2.... | [
[
5.341654329358639,
0,
0.03484812000832979
],
[
-3.4524348569398803e-16,
5.638254,
3.4524348569398803e-16
],
[
0,
0,
7.723218345331835
]
] | [
39,
39,
39,
39,
12,
12,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.68044 | 3.2374 | 0.0179 | 14 | 14 | [
"Mg",
"O",
"Ti",
"Y"
] |
mp-1228305 | mp-1228305 | Ba2TbSnO6 | # generated using pymatgen
data_Ba2TbSnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12082661
_cell_length_b 6.12082661
_cell_length_c 6.12082661
_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_Ba2TbSnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.65615600
_cell_length_b 8.65615600
_cell_length_c 8.65615600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.3007913364197865,
3.748225499637333,
9.181239914999999
],
[
1.7669304454732624,
1.2494084998791115,
3.0604133050000004
],
[
0,
0,
0
],
[
3.5338608909465243,
2.4988169997582226,
6.12082661
],
[
1.8347311005269633,
1.2973508028364726,
6.1... | [
[
5.300791336419787,
0,
3.060413304999999
],
[
1.7669304454732613,
4.997633999516444,
3.0604133049999986
],
[
0,
0,
6.12082661
]
] | [
56,
56,
65,
50,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.905341 | 0 | 0.017417 | 225 | 225 | [
"Ba",
"O",
"Sn",
"Tb"
] |
mp-4649 | mp-4649 | PdSe2O5 | # generated using pymatgen
data_PdSe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99528100
_cell_length_b 6.99528100
_cell_length_c 7.48924226
_cell_angle_alpha 74.70630578
_cell_angle_beta 74.70630578
_cell_angle_gamma 49.87075452
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PdSe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.68641600
_cell_length_b 5.89836200
_cell_length_c 7.48924226
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.91075331
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
3.74462113
],
[
0,
0,
0
],
[
0.6610117340673529,
4.440593368749789,
3.7773465362076273
],
[
3.6101927332346033,
1.6283280229109176,
5.611393322709716
],
[
-0.6610117340673529,
4.440593368749789,
0.03272540620762661
],
[
2.28... | [
[
5.898361998334503,
0,
3.611705070736367e-16
],
[
-2.9491809991672504,
6.068921391660706,
-1.8451235310826553
],
[
0,
0,
7.48924226
]
] | [
46,
46,
34,
34,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.084407 | 1.0753 | 0 | 15 | 15 | [
"O",
"Pd",
"Se"
] |
mp-1184533 | mp-1184533 | GdHoTl2 | # generated using pymatgen
data_GdHoTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38592487
_cell_length_b 5.38592487
_cell_length_c 5.38592487
_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_GdHoTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61684800
_cell_length_b 7.61684800
_cell_length_c 7.61684800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1095651735296004,
2.1987946207443043,
5.385924869999999
],
[
0,
0,
0
],
[
4.6643477602944,
3.2981919311164556,
8.078887305
],
[
1.5547825867648017,
1.0993973103721513,
2.692962435
]
] | [
[
4.664347760294401,
0,
2.6929624349999997
],
[
1.5547825867647989,
4.397589241488607,
2.692962435
],
[
0,
0,
5.385924869999999
]
] | [
64,
67,
81,
81
] | [
1,
1,
1
] | -0.352311 | 0 | 0 | 225 | 225 | [
"Gd",
"Ho",
"Tl"
] |
mp-1227613 | mp-1227613 | Ca4Ge3Au5 | # generated using pymatgen
data_Ca4Ge3Au5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87316081
_cell_length_b 5.87316081
_cell_length_c 10.76666784
_cell_angle_alpha 85.44401583
_cell_angle_beta 85.44401583
_cell_angle_gamma 45.79473601
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ca4Ge3Au5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.82075000
_cell_length_b 4.57027800
_cell_length_c 10.76666784
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.94662076
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-1.8865574689528634e-15,
3.382742789982543,
7.125640904379672
],
[
2.2851390003261187,
3.3636937388491255,
1.671797471228571
],
[
2.285139000326119,
1.1767613325242587,
9.565843867863773
],
[
-1.3120947728975418e-15,
1.1685466313563673,
4.151588459850015... | [
[
4.570278000652239,
0,
2.7984881623561647e-16
],
[
-2.285139000326121,
5.390223863445579,
-0.4665236877696632
],
[
0,
0,
10.76666784
]
] | [
20,
20,
20,
20,
32,
32,
32,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.721328 | 0 | 0 | 8 | 8 | [
"Au",
"Ca",
"Ge"
] |
mp-1213936 | mp-1213936 | Ce2Sn3 | # generated using pymatgen
data_Ce2Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43826800
_cell_length_b 8.41000023
_cell_length_c 11.16681854
_cell_angle_alpha 106.76587699
_cell_angle_beta 96.67224318
_cell_angle_gamma 100.28602222
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ce2Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43826800
_cell_length_b 8.41000023
_cell_length_c 11.16681854
_cell_angle_alpha 106.76587699
_cell_angle_beta 96.67224318
_cell_angle_gamma 100.28602222
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.0633697006767164,
0.25415827132082947,
7.9782152903731625
],
[
2.535550258855788,
7.5955628763976675,
0.014581399657320108
],
[
5.669533380834957,
1.9776979945619364,
-0.699803679121897
],
[
-1.0706134213024516,
5.87202315315656,
8.69260036915238
],
... | [
[
6.394661957770006,
0,
-0.7480596805556868
],
[
-1.7957419982375007,
7.849721147718497,
-2.4259621694138302
],
[
0,
0,
11.16681854
]
] | [
58,
58,
58,
58,
58,
58,
58,
58,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.595313 | 0 | 0 | 2 | 2 | [
"Ce",
"Sn"
] |
mp-1078787 | mp-1078787 | Sm(AlAu)2 | # generated using pymatgen
data_Sm(AlAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44579300
_cell_length_b 4.44579300
_cell_length_c 10.32100500
_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_Sm(AlAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44579300
_cell_length_b 4.44579300
_cell_length_c 10.32100500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.3611315417804271e-16,
2.2228965,
2.552807697705
],
[
2.2228965,
0,
7.7681973022949995
],
[
0,
0,
5.1605025
],
[
2.2228965,
2.2228965,
5.1605025
],
[
-1.3611315417804271e-16,
2.2228965,
8.979842005275
],
[
2.2228965,
0,
... | [
[
4.445793,
0,
2.7222630835608542e-16
],
[
-2.7222630835608542e-16,
4.445793,
2.7222630835608542e-16
],
[
0,
0,
10.321005
]
] | [
62,
62,
13,
13,
13,
13,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.737939 | 0 | 0 | 129 | 129 | [
"Al",
"Au",
"Sm"
] |
mp-1219704 | mp-1219704 | PrSmSeS | # generated using pymatgen
data_PrSmSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14875400
_cell_length_b 4.14875400
_cell_length_c 5.85223000
_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_PrSmSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14875400
_cell_length_b 4.14875400
_cell_length_c 5.85223000
_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
],
[
2.074377,
2.074377,
2.9261150000000002
],
[
2.074377,
2.074377,
2.540379153274889e-16
],
[
0,
0,
2.926115
]
] | [
[
4.148754,
0,
2.540379153274889e-16
],
[
-2.540379153274889e-16,
4.148754,
2.540379153274889e-16
],
[
0,
0,
5.85223
]
] | [
59,
62,
34,
16
] | [
1,
1,
1
] | -2.131147 | 0 | 0.042204 | 123 | 123 | [
"Pr",
"S",
"Se",
"Sm"
] |
mp-863741 | mp-863741 | Pm2PdRu | # generated using pymatgen
data_Pm2PdRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01406732
_cell_length_b 5.01406732
_cell_length_c 5.01406732
_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_Pm2PdRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09096201
_cell_length_b 7.09096201
_cell_length_c 7.09096201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.342309675405358,
3.070476617491084,
7.521100979999999
],
[
1.4474365584684525,
1.0234922058303617,
2.5070336600000003
],
[
2.894873116936905,
2.0469844116607225,
5.01406732
],
[
0,
0,
0
]
] | [
[
4.342309675405358,
0,
2.5070336600000003
],
[
1.4474365584684523,
4.093968823321445,
2.50703366
],
[
0,
0,
5.014067319999999
]
] | [
61,
61,
46,
44
] | [
1,
1,
1
] | -0.480951 | 0 | 0 | 225 | 225 | [
"Pm",
"Pd",
"Ru"
] |
mp-1103795 | mp-1103795 | Eu2Zn3Ge | # generated using pymatgen
data_Eu2Zn3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55334500
_cell_length_b 7.49005300
_cell_length_c 7.75244700
_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_Eu2Zn3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55334500
_cell_length_b 7.49005300
_cell_length_c 7.75244700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-3.43499959419454e-16,
5.609780055091999,
4.2612332753610005
],
[
-1.1418322362210326e-16,
1.8647535550919998,
3.491213724639
],
[
2.2766724999999997,
5.639058672269,
7.4372557623210005
],
[
2.2766725,
1.8940321722690001,
0.31519123767900026
],
[
... | [
[
4.553345,
0,
2.7881196898318026e-16
],
[
-4.586334715947015e-16,
7.490053,
4.586334715947015e-16
],
[
0,
0,
7.752447
]
] | [
63,
63,
63,
63,
30,
30,
30,
30,
30,
30,
32,
32
] | [
1,
1,
1
] | -0.42293 | 0 | 0.009173 | 26 | 26 | [
"Eu",
"Ge",
"Zn"
] |
mp-862937 | mp-862937 | PmMgZn2 | # generated using pymatgen
data_PmMgZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92706207
_cell_length_b 4.92706207
_cell_length_c 4.92706207
_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_PmMgZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96791800
_cell_length_b 6.96791800
_cell_length_c 6.96791800
_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
],
[
2.8446406124284933,
2.011464667086842,
4.927062069999998
],
[
1.4223203062142469,
1.0057323335434205,
2.463531034999999
],
[
4.266960918642741,
3.017197000630263,
7.390593104999999
]
] | [
[
4.266960918642742,
0,
2.4635310349999995
],
[
1.422320306214246,
4.022929334173684,
2.463531035
],
[
0,
0,
4.927062069999999
]
] | [
61,
12,
30,
30
] | [
1,
1,
1
] | -0.351604 | 0 | 0 | 225 | 225 | [
"Mg",
"Pm",
"Zn"
] |
mp-753199 | mp-753199 | Li3Cu2F8 | # generated using pymatgen
data_Li3Cu2F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44892400
_cell_length_b 5.77589362
_cell_length_c 6.04605406
_cell_angle_alpha 62.05737526
_cell_angle_beta 68.02274676
_cell_angle_gamma 68.04274443
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li3Cu2F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44892400
_cell_length_b 5.77589362
_cell_length_c 6.04605406
_cell_angle_alpha 62.05737526
_cell_angle_beta 68.02274676
_cell_angle_gamma 68.04274443
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.913439452473262,
4.631373780780088,
4.694035293641644
],
[
0.8034053144852872,
0.9267925671471914,
3.66938694542961
],
[
5.596076058043823,
4.06175693852947,
7.312822949029509
],
[
3.3041712081865793,
2.528006723142904,
3.908879083459117
],
[
3... | [
[
5.05296432888396,
0,
2.0391969617479986
],
[
1.2366783321681227,
4.950391885026875,
2.7065095597397466
],
[
0,
0,
6.04605406
]
] | [
3,
3,
3,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.377049 | 0 | 0.055747 | 1 | 1 | [
"Cu",
"F",
"Li"
] |
mp-769253 | mp-769253 | Dy2SeO2 | # generated using pymatgen
data_Dy2SeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65907459
_cell_length_b 6.65907459
_cell_length_c 6.65907459
_cell_angle_alpha 146.50539920
_cell_angle_beta 146.50539920
_cell_angle_gamma 48.09668188
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Dy2SeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83764000
_cell_length_b 3.83764000
_cell_length_c 12.16216001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.147640100879519,
1.2567210151732067,
3.8138417133931193
],
[
2.1944688280274867,
2.403048735584556,
0.6335921167995462
],
[
0,
0,
0
],
[
2.6729603653243186,
0.9149424376894406,
2.22371691513458
],
[
0.669148563582686,
2.744827313068322,
... | [
[
3.6748662661951355,
0,
-1.1058203798271724
],
[
-0.3327573372881304,
3.6597697507577625,
-1.1058203799801622
],
[
0,
0,
6.65907459
]
] | [
66,
66,
34,
8,
8
] | [
1,
1,
1
] | -3.451564 | 2.1118 | 0.042297 | 139 | 139 | [
"Dy",
"Se",
"O"
] |
mvc-14220 | mvc-14220 | MgMoF5 | # generated using pymatgen
data_MgMoF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52094424
_cell_length_b 5.52094424
_cell_length_c 7.73243475
_cell_angle_alpha 69.46001040
_cell_angle_beta 69.46001040
_cell_angle_gamma 72.85107742
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgMoF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.88462601
_cell_length_b 6.55642600
_cell_length_c 7.73243475
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.85232203
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.159057196750474,
2.452270275446186,
3.8701929608644017
],
[
3.023519207034236,
2.6175567770103743,
7.736410335864401
],
[
0,
0,
0
],
[
0,
0,
3.866217375
],
[
1.5911160494745569,
4.364350478453125,
7.736410335864402
],
[
4.591460... | [
[
5.169964199012746,
0,
1.9370842733644016
],
[
1.0126122047719632,
5.06982705245656,
1.9370842733644016
],
[
0,
0,
7.73243475
]
] | [
12,
12,
42,
42,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.162284 | 3.7858 | 0.059698 | 15 | 15 | [
"F",
"Mg",
"Mo"
] |
mp-9117 | mp-9117 | Sr2YTlCu2O7 | # generated using pymatgen
data_Sr2YTlCu2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82515600
_cell_length_b 3.82515600
_cell_length_c 12.18981200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Sr2YTlCu2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82515600
_cell_length_b 3.82515600
_cell_length_c 12.18981200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.9125779999999997,
1.912578,
9.676138677668
],
[
1.9125779999999997,
1.912578,
2.5136733223320005
],
[
1.9125779999999997,
1.912578,
6.094906
],
[
0,
0,
0
],
[
0,
0,
7.779538018399999
],
[
0,
0,
4.4102739816000005
],
... | [
[
3.825156,
0,
2.342232525819646e-16
],
[
-2.342232525819646e-16,
3.825156,
2.342232525819646e-16
],
[
0,
0,
12.189812
]
] | [
38,
38,
39,
81,
29,
29,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.244929 | 0 | 0.013935 | 123 | 123 | [
"Cu",
"O",
"Sr",
"Tl",
"Y"
] |
mp-715574 | mp-715574 | MoO3 | # generated using pymatgen
data_MoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28101600
_cell_length_b 5.30810400
_cell_length_c 10.47673203
_cell_angle_alpha 82.98077245
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30810400
_cell_length_b 5.28101600
_cell_length_c 10.47673203
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.01922755
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
3.9436726322239997,
4.812726966058908,
-0.17229395287484406
],
[
1.3373433677759994,
2.1785665593807395,
0.15203762220396871
],
[
1.2877282224559992,
4.2915109147103125,
5.140807448109091
],
[
3.9932877775440003,
1.6573505080321436,
5.465139023187904
]... | [
[
5.281016,
0,
3.2336896703229793e-16
],
[
-3.22591611047911e-16,
5.268320813356338,
-0.6486631501576254
],
[
0,
0,
10.47673203
]
] | [
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.86518 | 0.7256 | 0.059394 | 7 | 7 | [
"Mo",
"O"
] |
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