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-28818 | mp-28818 | RbCr5Se8 | # generated using pymatgen
data_RbCr5Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.70429833
_cell_length_b 9.70429833
_cell_length_c 9.15595910
_cell_angle_alpha 75.27593266
_cell_angle_beta 75.27593266
_cell_angle_gamma 21.99845525
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbCr5Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.05205600
_cell_length_b 3.70307800
_cell_length_c 9.15595910
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.00602775
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.5913691667187182,
4.421864002053721,
-1.5168244297745364
],
[
0,
0,
0
],
[
2.409260743487871,
2.950975160410571,
2.691165820419444
],
[
1.2305857285384618,
0.18420601059755376,
6.331270421163979
],
[
1.9521526048989746,
8.65952199350989,
... | [
[
3.635051551662504,
0,
-0.7065315907253704
],
[
-0.45231321822506737,
8.843728004107444,
-2.3271172688237027
],
[
0,
0,
9.70429833
]
] | [
37,
24,
24,
24,
24,
24,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.916166 | 0.0394 | 0 | 12 | 12 | [
"Cr",
"Rb",
"Se"
] |
mp-3336 | mp-3336 | LaGaO3 | # generated using pymatgen
data_LaGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52859349
_cell_length_b 5.52859349
_cell_length_c 5.52859264
_cell_angle_alpha 60.79416365
_cell_angle_beta 60.79416365
_cell_angle_gamma 60.79416118
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59482389
_cell_length_b 5.59482389
_cell_length_c 13.46038350
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.80621396445987,
3.4191716933314806,
8.192948457164313
],
[
1.6020713214866231,
1.1397238977771602,
2.7309828190547716
],
[
0,
0,
0
],
[
3.2041426429732462,
2.2794477955543204,
5.461965638109541
],
[
4.3486361815790895,
1.1397238977771607,
... | [
[
4.825756544605289,
0,
2.6976693181095417
],
[
1.5825287413412035,
4.558895591108641,
2.6976693181095417
],
[
0,
0,
5.52859264
]
] | [
57,
57,
31,
31,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.092408 | 3.3869 | 0.038071 | 167 | 167 | [
"La",
"Ga",
"O"
] |
mp-292 | mp-292 | V3As | # generated using pymatgen
data_V3As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73580100
_cell_length_b 4.73580100
_cell_length_c 4.73580100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3... | # generated using pymatgen
data_V3As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73580100
_cell_length_b 4.73580100
_cell_length_c 4.73580100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3... | [
[
2.3679005,
1.18395025,
2.174881326018313e-16
],
[
2.3679005,
3.5518507500000003,
3.6248022100305216e-16
],
[
1.18395025,
0,
2.3679005
],
[
3.5518507500000003,
0,
2.3679005
],
[
-1.4499208840122086e-16,
2.3679005,
1.1839502500000003
],
... | [
[
4.735801,
0,
2.8998417680244173e-16
],
[
-2.8998417680244173e-16,
4.735801,
2.8998417680244173e-16
],
[
0,
0,
4.735801
]
] | [
23,
23,
23,
23,
23,
23,
33,
33
] | [
1,
1,
1
] | -0.451438 | 0 | 0 | 223 | 223 | [
"V",
"As"
] |
mp-1188108 | mp-1188108 | Sr2DyRuO6 | # generated using pymatgen
data_Sr2DyRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84599600
_cell_length_b 5.85389600
_cell_length_c 10.09700854
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.10586831
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr2DyRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84599600
_cell_length_b 5.85389600
_cell_length_c 10.09700854
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.10586831
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
5.812093537789176,
5.668842639648,
6.2115623956547505
],
[
2.889128648113143,
3.1120013603519996,
2.067467965010927
],
[
0.033836241562889426,
0.185053360352,
2.076626465632896
],
[
2.956801131238922,
2.741894639648,
6.2207208962767195
],
[
2.922... | [
[
5.8459297793520655,
0,
0.027825292464273794
],
[
-3.584477499470747e-16,
5.853896,
1.6582737745392957e-15
],
[
0,
0,
8.26036356882337
]
] | [
38,
38,
38,
38,
66,
66,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.859093 | 0.2518 | 0 | 14 | 14 | [
"Dy",
"O",
"Ru",
"Sr"
] |
mp-972907 | mp-972907 | Sc2AlAg | # generated using pymatgen
data_Sc2AlAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85743892
_cell_length_b 4.85743892
_cell_length_c 4.85743892
_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_Sc2AlAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86945600
_cell_length_b 6.86945600
_cell_length_c 6.86945600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.206665502051246,
2.9745617026839497,
7.286158379999999
],
[
1.402221834017082,
0.9915205675613165,
2.42871946
],
[
0,
0,
0
],
[
2.8044436680341636,
1.9830411351226338,
4.857438919999999
]
] | [
[
4.206665502051247,
0,
2.42871946
],
[
1.4022218340170816,
3.966082270245266,
2.42871946
],
[
0,
0,
4.857438919999999
]
] | [
21,
21,
13,
47
] | [
1,
1,
1
] | -0.361019 | 0 | 0.005861 | 225 | 225 | [
"Sc",
"Al",
"Ag"
] |
mp-28337 | mp-28337 | V4As2O13 | # generated using pymatgen
data_V4As2O13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05919700
_cell_length_b 5.06841235
_cell_length_c 8.96281059
_cell_angle_alpha 89.70588356
_cell_angle_beta 100.33284314
_cell_angle_gamma 99.68352423
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_V4As2O13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05919700
_cell_length_b 5.06841235
_cell_length_c 8.96281059
_cell_angle_alpha 89.70588356
_cell_angle_beta 100.33284314
_cell_angle_gamma 99.68352423
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.679608256147789,
0.9180148848146724,
4.044571481328454
],
[
3.514648472417795,
3.765896798817231,
3.205748566091039
],
[
4.501501724959404,
4.768888644145477,
6.821534286763756
],
[
2.6302467071370126,
2.301105567921482,
8.842771432791437
],
[
... | [
[
4.977148881351801,
0,
0.9074487851485106
],
[
0.8618474389444455,
4.994531592428198,
0.026017568181233235
],
[
0,
0,
8.96281059
]
] | [
23,
23,
23,
23,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.148406 | 1.6777 | 0.003898 | 1 | 1 | [
"As",
"O",
"V"
] |
mp-1080454 | mp-1080454 | DyPdPb | # generated using pymatgen
data_DyPdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86674970
_cell_length_b 7.86674970
_cell_length_c 3.88685500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999749
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyPdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86674970
_cell_length_b 7.86674970
_cell_length_c 3.88685500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9434275000000016,
4.082825624486819,
5.509529107408591
],
[
1.9434275000000012,
2.7299796332391444,
1.5761543166737473
],
[
1.9434275000000028,
6.812805257725962,
0.7810656790101397
],
[
3.886855000000001,
2.270935085908654,
3.9333747505154135
],
[... | [
[
3.886855,
0,
2.380012267249943e-16
],
[
2.6083292961614573e-15,
6.812805257725963,
-3.9333751484537616
],
[
0,
0,
7.8667497
]
] | [
66,
66,
66,
46,
46,
46,
82,
82,
82
] | [
1,
1,
1
] | -0.725474 | 0 | 0 | 189 | 189 | [
"Dy",
"Pb",
"Pd"
] |
mp-7655 | mp-7655 | BaSi2 | # generated using pymatgen
data_BaSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09280826
_cell_length_b 4.09280826
_cell_length_c 5.36289600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000419
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09280826
_cell_length_b 4.09280826
_cell_length_c 5.36289600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.4459515063828738e-16,
2.3629840005365534,
2.323555135440001
],
[
2.0464040003974846,
1.1814920002682763,
3.039340864560001
]
] | [
[
4.092808000794968,
0,
1.1593981464554377e-15
],
[
-2.0464040003974846,
3.54447600080483,
2.506122267566424e-16
],
[
0,
0,
5.362896
]
] | [
56,
14,
14
] | [
1,
1,
1
] | -0.298962 | 0 | 0.013935 | 164 | 164 | [
"Ba",
"Si"
] |
mp-757137 | mp-757137 | Li4CrNi3O8 | # generated using pymatgen
data_Li4CrNi3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.14052695
_cell_length_b 10.14082312
_cell_length_c 14.35385041
_cell_angle_alpha 19.35427186
_cell_angle_beta 19.35434683
_cell_angle_gamma 33.34303536
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Li4CrNi3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82214085
_cell_length_b 5.82214085
_cell_length_c 14.35385041
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.00001375844377230494,
4.130602854540596,
0.022286226886013963
],
[
-1.4545979210798266,
2.065324145654153,
1.4727736722070237
],
[
1.4546087704394,
2.065307623193169,
1.4729271662830994
],
[
-2.909181296305297,
4.130611115771089,
0.022138535645513976
... | [
[
5.818401746368303,
0,
0.0003305530970401125
],
[
-2.909184205489503,
4.130615246386334,
-2.9012525106831477
],
[
0,
0,
5.846787983728268
]
] | [
3,
3,
3,
3,
24,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.73102 | 0 | 0.038122 | 166 | 166 | [
"Cr",
"Li",
"Ni",
"O"
] |
mp-1517301 | mp-1517301 | CaEuMnWO6 | # generated using pymatgen
data_CaEuMnWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73562118
_cell_length_b 5.73562118
_cell_length_c 5.73562118
_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_CaEuMnWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.11139326
_cell_length_b 8.11139326
_cell_length_c 8.11139326
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.967193648364079,
3.512336312224987,
8.603431769999998
],
[
1.6557312161213593,
1.1707787707416624,
2.867810590000001
],
[
0,
0,
0
],
[
3.3114624322427195,
2.3415575414833243,
5.73562118
],
[
2.5179930506949932,
3.4636927021959103,
4.361... | [
[
4.967193648364079,
0,
2.8678105899999995
],
[
1.6557312161213584,
4.6831150829666495,
2.867810589999999
],
[
0,
0,
5.735621179999999
]
] | [
20,
63,
25,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.645828 | 0.284 | 0.079989 | 216 | 216 | [
"Ca",
"Eu",
"Mn",
"O",
"W"
] |
mp-1223252 | mp-1223252 | La2AlGe | # generated using pymatgen
data_La2AlGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26335697
_cell_length_b 6.26335697
_cell_length_c 4.18554000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 137.05782577
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La2AlGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58517400
_cell_length_b 11.65739000
_cell_length_c 4.18554000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.3993032555528917e-16,
2.735676446344133,
0.6918528533597833
],
[
2.0927700000000002,
1.5168068161749715,
3.8563440797604267
],
[
6.401711942635954e-16,
3.980860504591002,
3.8576206492492613
],
[
2.09277,
0.30060404469699936,
0.7642585830690187
]
] | [
[
4.18554,
0,
2.562904081851606e-16
],
[
6.861817383662688e-16,
4.266973905903553,
-1.678318887280756
],
[
0,
0,
6.26335697
]
] | [
57,
57,
13,
32
] | [
1,
1,
1
] | -0.654801 | 0 | 0 | 38 | 38 | [
"Al",
"Ge",
"La"
] |
mp-23093 | mp-23093 | Sr2NdBiO6 | # generated using pymatgen
data_Sr2NdBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19697800
_cell_length_b 6.02212100
_cell_length_c 10.48811980
_cell_angle_alpha 55.24491576
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sr2NdBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02212100
_cell_length_b 6.19697800
_cell_length_c 10.48811980
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.75508424
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.0949820855533314,
0.293755348134,
2.160619852039158
],
[
5.938086097879814,
3.3922443481339997,
2.19318074995446
],
[
2.927063370068765,
5.903222651866,
6.486653280132488
],
[
0.08395935774228251,
2.8047336518659995,
6.454092382217186
],
[
3.01... | [
[
6.022045455622098,
0,
0.03016403590779474
],
[
-3.794554636043283e-16,
6.196978,
3.794554636043283e-16
],
[
0,
0,
8.617109096263851
]
] | [
38,
38,
38,
38,
60,
60,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.785763 | 1.7308 | 0 | 14 | 14 | [
"Bi",
"Nd",
"O",
"Sr"
] |
mp-865049 | mp-865049 | HfMgPd2 | # generated using pymatgen
data_HfMgPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61123707
_cell_length_b 4.61123707
_cell_length_c 4.61123707
_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_HfMgPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52127400
_cell_length_b 6.52127400
_cell_length_c 6.52127400
_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
],
[
2.662298963661681,
1.8825296507510931,
4.611237069999999
],
[
1.3311494818308403,
0.9412648253755461,
2.305618535
],
[
3.993448445492521,
2.823794476126639,
6.9168556049999985
]
] | [
[
3.993448445492522,
0,
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],
[
1.3311494818308394,
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2.305618535
],
[
0,
0,
4.611237069999999
]
] | [
72,
12,
46,
46
] | [
1,
1,
1
] | -0.725228 | 0 | 0 | 225 | 225 | [
"Hf",
"Mg",
"Pd"
] |
mp-33880 | mp-33880 | Sr(GaTe2)2 | # generated using pymatgen
data_Sr(GaTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83406821
_cell_length_b 6.83406821
_cell_length_c 6.83406821
_cell_angle_alpha 104.12518159
_cell_angle_beta 104.12518159
_cell_angle_gamma 120.79163825
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Sr(GaTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.40317400
_cell_length_b 8.40317400
_cell_length_c 6.75213200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
1.467675289159448,
2.970970660418682,
4.2509313746545905
],
[
4.403025867199657,
2.9709706604186823,
5.918725913805429
],
[
2.9353535134328816,
0.8974886429232379,
5.084830311969295
],
[
6.895009352530362,
2.9709706604186823,
... | [
[
5.870701156080419,
0,
3.3355890783016773
],
[
2.9353505783188956,
5.941941320837365,
1.6677945393091798
],
[
0,
0,
6.834068210000001
]
] | [
38,
31,
31,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.975606 | 0.46 | 0.012087 | 97 | 97 | [
"Sr",
"Ga",
"Te"
] |
mp-753507 | mp-753507 | CrCo3O8 | # generated using pymatgen
data_CrCo3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86842999
_cell_length_b 5.86842999
_cell_length_c 5.86843030
_cell_angle_alpha 58.55085045
_cell_angle_beta 58.55085045
_cell_angle_gamma 58.55084224
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CrCo3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73942244
_cell_length_b 5.73942244
_cell_length_c 14.53008365
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
0.8582394340164945,
2.3514636695193607,
1.4033130232419126
],
[
3.3614286628145114,
2.3514636695193607,
2.806626046483824
],
[
2.503189228798017,
3.667926914352511e-17,
1.4033130232419126
],
[
4.299822693012131,
1.295030992569075... | [
[
5.006378457596034,
0,
2.806626046483824
],
[
1.716478868032989,
4.702927339038721,
2.806626046483824
],
[
0,
0,
5.8684303
]
] | [
24,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.255841 | 0.7305 | 0.069317 | 166 | 166 | [
"Co",
"Cr",
"O"
] |
mp-1216691 | mp-1216691 | TiVC2 | # generated using pymatgen
data_TiVC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20755419
_cell_length_b 5.20755419
_cell_length_c 5.20755352
_cell_angle_alpha 33.45184599
_cell_angle_beta 33.45184599
_cell_angle_gamma 33.45184450
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TiVC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.99740397
_cell_length_b 2.99740397
_cell_length_c 14.73479804
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0881363399865953,
1.2782301152837345,
3.4664105622047776
],
[
0,
0,
0
],
[
1.056943618665655,
0.6469966245327067,
1.6903596186203036
],
[
3.119329061307537,
1.9094636060347627,
5.242461505789253
]
] | [
[
2.87059110423286,
0,
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],
[
1.305681575740331,
2.556460230567469,
0.8626338022047775
],
[
0,
0,
5.20755352
]
] | [
22,
23,
6,
6
] | [
1,
1,
1
] | -0.622998 | 0 | 0.031287 | 166 | 166 | [
"C",
"Ti",
"V"
] |
mp-1078504 | mp-1078504 | YbIn2Pt | # generated using pymatgen
data_YbIn2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60079008
_cell_length_b 5.60079008
_cell_length_c 8.08818200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 133.69383006
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbIn2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40434000
_cell_length_b 10.29937800
_cell_length_c 8.08818200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.452106166663489e-16,
4.445675017765359,
6.066136500000001
],
[
2.2021700007282865,
0.7040139833412902,
2.022045500000001
],
[
7.651643781657398e-17,
1.4688354944076474,
4.457429452928
],
[
2.202170000728287,
3.6808535066990014,
3.630752547072001
],
... | [
[
4.404340001456573,
0,
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],
[
-2.202170000728286,
5.1496890011066485,
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],
[
0,
0,
8.088182
]
] | [
70,
70,
49,
49,
49,
49,
78,
78
] | [
1,
1,
1
] | -0.742241 | 0 | 0 | 63 | 63 | [
"In",
"Pt",
"Yb"
] |
mp-5839 | mp-5839 | TiPO4 | # generated using pymatgen
data_TiPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81255248
_cell_length_b 4.81255248
_cell_length_c 6.59065200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 113.41501643
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28334800
_cell_length_b 8.04542599
_cell_length_c 6.59065200
_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,
3.295326
],
[
0,
0,
0
],
[
0.41327610321642866,
2.888959272927568,
4.942989000000001
],
[
2.486823809473677,
1.5272819512973896,
1.6476630000000003
],
[
3.210770602816586,
1.051873583509573,
2.9132197689960018
],
[
-0.310670... | [
[
4.812552479999999,
0,
2.9468384951803274e-16
],
[
-1.912452567309893,
4.416241224224957,
2.9468384951803284e-16
],
[
0,
0,
6.590652
]
] | [
22,
22,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.956823 | 0.0583 | 0.071707 | 63 | 63 | [
"Ti",
"P",
"O"
] |
mp-1206114 | mp-1206114 | ThRe2SiC | # generated using pymatgen
data_ThRe2SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91006826
_cell_length_b 5.91006826
_cell_length_c 7.32325000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 140.02072354
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_ThRe2SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04071600
_cell_length_b 11.10802600
_cell_length_c 7.32325000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-4.642224876504063e-16,
5.044976599410098,
5.4924375
],
[
2.020357999789178,
0.5090363993636075,
1.8308125000000006
],
[
1.8100167851176053e-16,
1.9171119908647123,
6.8626908075
],
[
2.020357999789177,
3.6369010079089934,
0.460559192500002
],
[
2... | [
[
4.040715999578356,
0,
1.1446416834979857e-15
],
[
-2.0203579997891787,
5.554012998773706,
3.6188730886756837e-16
],
[
0,
0,
7.32325
]
] | [
90,
90,
75,
75,
75,
75,
14,
14,
6,
6
] | [
1,
1,
1
] | -0.467653 | 0 | 0 | 63 | 63 | [
"C",
"Re",
"Si",
"Th"
] |
mp-643776 | mp-643776 | Na2ZnH4(SeO5)2 | # generated using pymatgen
data_Na2ZnH4(SeO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69296100
_cell_length_b 5.99225767
_cell_length_c 7.34929972
_cell_angle_alpha 108.46125542
_cell_angle_beta 99.08060897
_cell_angle_gamma 107.61369011
_symmetry_Int_Tables_number 1
_chemical_formula_str... | # generated using pymatgen
data_Na2ZnH4(SeO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69296100
_cell_length_b 5.99225767
_cell_length_c 7.34929972
_cell_angle_alpha 108.46125542
_cell_angle_beta 99.08060897
_cell_angle_gamma 107.61369011
_symmetry_Int_Tables_number 1
_chemical_formula_str... | [
[
0.38342306587099007,
3.7443351478183877,
0.19005332806957287
],
[
3.0986572082955264,
1.5214924199476016,
4.363233058953689
],
[
0,
0,
0
],
[
2.9504186221207456,
4.59843131599976,
2.081781309981424
],
[
0.5316616520457701,
0.6673962517662293,... | [
[
5.621612695558911,
0,
-0.8984851966793234
],
[
-2.1395324213923943,
5.26582756776599,
-1.8975281362974148
],
[
0,
0,
7.34929972
]
] | [
11,
11,
30,
1,
1,
1,
1,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.490882 | 3.0597 | 0 | 2 | 2 | [
"H",
"Na",
"O",
"Se",
"Zn"
] |
mp-1276937 | mp-1276937 | Ca2FeWO6 | # generated using pymatgen
data_Ca2FeWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64459419
_cell_length_b 5.61574329
_cell_length_c 9.69364846
_cell_angle_alpha 106.06759764
_cell_angle_beta 105.91568016
_cell_angle_gamma 60.00246172
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ca2FeWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60509976
_cell_length_b 5.60509976
_cell_length_c 13.86892318
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.252771031038036,
1.9716026973232785,
1.6254642057859474
],
[
3.695218368455008,
4.391775042988759,
6.482147668658648
],
[
5.7078327439518,
3.15678092730311,
9.674654529103453
],
[
4.250068321883017,
0.7606122279884726,
4.8247714782705815
],
[
3... | [
[
5.396368937616166,
0,
1.5542763551927934
],
[
2.9053805798581256,
4.822914677685803,
0.006402140969135728
],
[
0,
0,
9.69364846
]
] | [
20,
20,
20,
20,
26,
26,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.650167 | 2.2019 | 0.022345 | 146 | 146 | [
"Ca",
"Fe",
"O",
"W"
] |
mp-30164 | mp-30164 | CsSn2Cl5 | # generated using pymatgen
data_CsSn2Cl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.69879282
_cell_length_b 9.69879282
_cell_length_c 9.69879282
_cell_angle_alpha 129.74556559
_cell_angle_beta 129.74556559
_cell_angle_gamma 73.81384862
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CsSn2Cl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23678800
_cell_length_b 8.23678800
_cell_length_c 15.51054401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.362677447509256,
5.455992347497374,
-0.3969789293071768
],
[
1.4542258158364185,
1.818664115832458,
3.1006046302309405
],
[
3.742539646955451,
5.951862030663788,
4.452417480671443
],
[
0.23751525044554303,
4.960122664330959,
6.67802783188818
],
[
... | [
[
7.457317606042036,
0,
-3.49758355938129
],
[
-1.6404143426963618,
7.2746564633298325,
-3.4975835596949456
],
[
0,
0,
9.69879282
]
] | [
55,
55,
50,
50,
50,
50,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.665627 | 3.0742 | 0 | 140 | 140 | [
"Cl",
"Cs",
"Sn"
] |
mp-19796 | mp-19796 | Ba2Nb5O9 | # generated using pymatgen
data_Ba2Nb5O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22839100
_cell_length_b 4.22839100
_cell_length_c 12.41137300
_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_Ba2Nb5O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22839100
_cell_length_b 4.22839100
_cell_length_c 12.41137300
_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,
10.318170120804
],
[
0,
0,
2.093202879196
],
[
2.1141955,
2.1141955,
2.5891427518467384e-16
],
[
2.1141955,
2.1141955,
8.224706602774999
],
[
2.1141955,
2.1141955,
4.186666397225
],
[
2.1141955,
0,
6.2056865
],
[... | [
[
4.228391,
0,
2.5891427518467384e-16
],
[
-2.5891427518467384e-16,
4.228391,
2.5891427518467384e-16
],
[
0,
0,
12.411373
]
] | [
56,
56,
41,
41,
41,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.876072 | 0 | 0 | 123 | 123 | [
"Ba",
"Nb",
"O"
] |
mp-675287 | mp-675287 | CsCuCl3 | # generated using pymatgen
data_CsCuCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30806976
_cell_length_b 7.30806976
_cell_length_c 6.01273100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999786
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsCuCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30806976
_cell_length_b 7.30806976
_cell_length_c 6.01273100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5031827500000015,
4.219316134178142,
-1.5759164860681167e-7
],
[
4.509548250000001,
2.109658067089071,
3.654034801204176
],
[
0,
0,
0
],
[
3.0063655,
0,
1.8408679433210158e-16
],
[
4.509548250000002,
5.35485646605337,
1.9668133064349096... | [
[
6.012731,
0,
3.6817358866420316e-16
],
[
2.423091252328784e-15,
6.328974201267212,
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],
[
0,
0,
7.3080697599999995
]
] | [
55,
55,
29,
29,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.44014 | 0 | 0.049222 | 194 | 194 | [
"Cs",
"Cu",
"Cl"
] |
mp-1208520 | mp-1208520 | Tb6InCo2 | # generated using pymatgen
data_Tb6InCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41830818
_cell_length_b 8.41830818
_cell_length_c 8.41830818
_cell_angle_alpha 111.78179869
_cell_angle_beta 109.56144631
_cell_angle_gamma 107.10414942
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Tb6InCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.44147800
_cell_length_b 9.70979800
_cell_length_c 10.00249800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-1.56572658360237,
5.261396590253513,
5.717683886398808
],
[
5.303255581642753,
1.6045066630774099,
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],
[
3.0689850635191473,
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0.5711409536126242
],
[
0.6685439345212358,
1.60450666307741,
2.5526647570809815
],
[
... | [
[
7.932428359162854,
0,
-2.8185976893503777
],
[
-4.19489936112247,
6.865903253330923,
-2.475904779956017
],
[
0,
0,
8.41830818
]
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
49,
49,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.250349 | 0 | 0 | 71 | 71 | [
"Co",
"In",
"Tb"
] |
mp-1311466 | mp-1311466 | Li4Co2OF7 | # generated using pymatgen
data_Li4Co2OF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03100606
_cell_length_b 5.99353211
_cell_length_c 5.96392033
_cell_angle_alpha 59.04697971
_cell_angle_beta 120.45327436
_cell_angle_gamma 120.08790868
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li4Co2OF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89245385
_cell_length_b 5.95661095
_cell_length_c 5.96392033
_cell_angle_alpha 60.78675371
_cell_angle_beta 60.72705664
_cell_angle_gamma 60.89067120
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
6.8075080904680325,
4.850283049230752,
11.680627485437245
],
[
5.14184748294147,
3.7571634080067344,
8.877997791429543
],
[
2.569640929060111,
1.834938914494192,
4.403164075964407
],
[
5.149544679149389,
1.8736216257633629,
5.872388589023201
],
[
... | [
[
5.139989116419846,
0,
2.881236590676974
],
[
1.6923376113282405,
4.915835718537449,
2.9071922273726236
],
[
0,
0,
5.96392033
]
] | [
3,
3,
3,
3,
27,
27,
8,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.644801 | 1.3217 | 0.03599 | 1 | 1 | [
"Co",
"F",
"Li",
"O"
] |
mp-642659 | mp-642659 | V2H | # generated using pymatgen
data_V2H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34142961
_cell_length_b 5.34142961
_cell_length_c 5.34142961
_cell_angle_alpha 112.95611852
_cell_angle_beta 112.95611852
_cell_angle_gamma 102.70597633
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V2H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89967600
_cell_length_b 5.89967600
_cell_length_c 6.67166600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2H... | [
[
2.008965984944539,
2.6776798546706413,
-0.37842941739963537
],
[
0.9340635697892082,
0.46109653196413536,
3.9313869735607647
],
[
2.0198641257629433,
2.6844859684740627,
2.292290729030754
],
[
-0.4350925107559257,
2.6776842742250584,
3.343967531277424
... | [
[
4.918408869833258,
0,
-2.0832965372993537
],
[
-2.7601029225212312,
4.419554417806168,
-1.17483653489517
],
[
0,
0,
5.34142961
]
] | [
23,
23,
23,
23,
23,
23,
23,
23,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.19788 | 0 | 0.000337 | 141 | 141 | [
"V",
"H"
] |
mp-23161 | mp-23161 | NpCl4 | # generated using pymatgen
data_NpCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04777279
_cell_length_b 7.04777279
_cell_length_c 7.04777279
_cell_angle_alpha 107.67768557
_cell_angle_beta 107.67768557
_cell_angle_gamma 113.12110899
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NpCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31719600
_cell_length_b 8.31719600
_cell_length_c 7.76742600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
4.139547533683051,
1.4192034914068774,
1.3837455149631772
],
[
0,
0,
0
],
[
-0.91445750209671,
2.1338462479117934,
1.25122665981357
],
[
-0.2830315056839052,
1.785902966330552,
4.775115822314435
],
[
0.8358421501874613,
5.310114490703835,
... | [
[
6.714975674637232,
0,
-2.140140879996711
],
[
-3.586736889179496,
5.67681396562751,
-2.1401408801571558
],
[
0,
0,
7.047772790000001
]
] | [
93,
93,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.929853 | 0 | 0 | 141 | 141 | [
"Cl",
"Np"
] |
mp-1223230 | mp-1223230 | La2AlZn | # generated using pymatgen
data_La2AlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77014900
_cell_length_b 3.77014900
_cell_length_c 7.62096200
_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_La2AlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77014900
_cell_length_b 3.77014900
_cell_length_c 7.62096200
_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,
5.704633000289999
],
[
0,
0,
1.9163289997099997
],
[
1.8850744999999998,
1.8850745,
2.3085504525792973e-16
],
[
1.8850744999999998,
1.8850745,
3.8104810000000002
]
] | [
[
3.770149,
0,
2.3085504525792973e-16
],
[
-2.3085504525792973e-16,
3.770149,
2.3085504525792973e-16
],
[
0,
0,
7.620962
]
] | [
57,
57,
13,
30
] | [
1,
1,
1
] | -0.339965 | 0 | 0.02368 | 123 | 123 | [
"Al",
"La",
"Zn"
] |
mp-999488 | mp-999488 | NaDySe2 | # generated using pymatgen
data_NaDySe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40967198
_cell_length_b 7.40967198
_cell_length_c 7.40967181
_cell_angle_alpha 32.54801785
_cell_angle_beta 32.54801785
_cell_angle_gamma 32.54801963
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaDySe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15284387
_cell_length_b 4.15284387
_cell_length_c 21.03308838
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.9049038810722614,
1.7725086268228638,
4.868592479243237
],
[
0,
0,
0
],
[
4.314845458212781,
2.63282404898937,
7.448508011058687
],
[
1.4949623039317426,
0.9121932046563581,
2.2886769474277826
]
] | [
[
3.9864497637545404,
0,
1.163756574243235
],
[
1.8233579983899828,
3.545017253645729,
1.163756574243235
],
[
0,
0,
7.40967181
]
] | [
11,
66,
34,
34
] | [
1,
1,
1
] | -1.936407 | 1.9221 | 0 | 166 | 166 | [
"Dy",
"Na",
"Se"
] |
mp-1105235 | mp-1105235 | BH(PbO2)2 | # generated using pymatgen
data_BH(PbO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21102563
_cell_length_b 7.21102563
_cell_length_c 7.63110394
_cell_angle_alpha 65.84757341
_cell_angle_beta 65.84757341
_cell_angle_gamma 47.87034636
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_BH(PbO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.18182799
_cell_length_b 5.85106600
_cell_length_c 7.63110394
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.59379364
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.9255329987392518,
2.00893239519094,
4.043439467088769
],
[
-1.3096340030439997e-16,
3.884680916758448,
0.6371612210883104
],
[
2.9255329987392518,
0.5390888096440113,
2.7126505003614176
],
[
6.478097184015972e-17,
5.354524502305377,
1.967950187815662
... | [
[
5.8510659974785035,
0,
3.5827446227059825e-16
],
[
-2.925532998739251,
5.893613311949386,
-2.9505032518229193
],
[
0,
0,
7.63110394
]
] | [
5,
5,
1,
1,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.910304 | 3.1536 | 0 | 12 | 12 | [
"B",
"H",
"O",
"Pb"
] |
mp-29250 | mp-29250 | Li6VCl8 | # generated using pymatgen
data_Li6VCl8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30523895
_cell_length_b 7.30523895
_cell_length_c 7.30523895
_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_Li6VCl8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.33116800
_cell_length_b 10.33116800
_cell_length_c 10.33116800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.108840837138518,
5.96470262553505,
7.30523895
],
[
3.1632612557077797,
2.438475208228563e-16,
1.8263097375000001
],
[
5.272102092846298,
5.96470262553505,
9.131548687499999
],
[
1.054420418569259,
2.982351312767525,
1.8263097375000004
],
[
1.05... | [
[
6.326522511415559,
0,
3.6526194749999994
],
[
2.108840837138518,
5.96470262553505,
3.6526194750000003
],
[
0,
0,
7.305238949999999
]
] | [
3,
3,
3,
3,
3,
3,
23,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.009572 | 1.5893 | 0.012592 | 225 | 225 | [
"Cl",
"Li",
"V"
] |
mp-4387 | mp-4387 | SrZrO3 | # generated using pymatgen
data_SrZrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84709100
_cell_length_b 5.91232800
_cell_length_c 8.29829500
_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_SrZrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84709100
_cell_length_b 5.91232800
_cell_length_c 8.29829500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.0429293421219998,
3.1510520678639997,
2.07457375
],
[
2.966474842121999,
5.717439932136,
6.2237212500000005
],
[
2.880616157878,
0.19488806786399998,
2.07457375
],
[
5.804161657878,
2.761275932136,
6.2237212500000005
],
[
0,
0,
0
],
... | [
[
5.847091,
0,
3.580310638736648e-16
],
[
-3.620256780354636e-16,
5.912328,
3.620256780354636e-16
],
[
0,
0,
8.298295
]
] | [
38,
38,
38,
38,
40,
40,
40,
40,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.662246 | 3.6257 | 0 | 62 | 62 | [
"Sr",
"Zr",
"O"
] |
mp-592 | mp-592 | TiRu | # generated using pymatgen
data_TiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08548100
_cell_length_b 3.08548100
_cell_length_c 3.08548100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | # generated using pymatgen
data_TiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08548100
_cell_length_b 3.08548100
_cell_length_c 3.08548100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | [
[
0,
0,
0
],
[
1.5427405,
1.5427405,
1.5427405000000003
]
] | [
[
3.085481,
0,
1.8893122152399873e-16
],
[
-1.8893122152399873e-16,
3.085481,
1.8893122152399873e-16
],
[
0,
0,
3.085481
]
] | [
22,
44
] | [
1,
1,
1
] | -0.763116 | 0 | 0 | 221 | 221 | [
"Ti",
"Ru"
] |
mp-755565 | mp-755565 | HoBrO | # generated using pymatgen
data_HoBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.26721913
_cell_length_b 10.26721913
_cell_length_c 10.26721929
_cell_angle_alpha 21.49069181
_cell_angle_beta 21.49069181
_cell_angle_gamma 21.49069430
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82852759
_cell_length_b 3.82852759
_cell_length_c 30.07938221
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.6676304260403739,
0.39471236857038905,
6.749148813359697
],
[
4.90673356133834,
2.90092894271801,
4.945684556643781
],
[
2.1681377241629765,
1.2818330967430007,
9.109462995968434
],
[
3.4062262632157387,
2.0138082145453993,
2.585370374035044
],
[
... | [
[
3.7613964222109253,
0,
0.7138070400017398
],
[
1.8129675651677892,
3.2956413112884,
0.7138070400017398
],
[
0,
0,
10.26721929
]
] | [
67,
67,
35,
35,
8,
8
] | [
1,
1,
1
] | -3.354089 | 3.8618 | 0.00257 | 166 | 166 | [
"Br",
"Ho",
"O"
] |
mp-1114366 | mp-1114366 | Rb2NaNdF6 | # generated using pymatgen
data_Rb2NaNdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50515046
_cell_length_b 6.50515046
_cell_length_c 6.50515046
_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_Rb2NaNdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.19967201
_cell_length_b 9.19967201
_cell_length_c 9.19967201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.877875184600007,
1.3278582772526077,
3.25257523
],
[
5.633625553800027,
3.9835748317578186,
9.757725690000001
],
[
3.755750369200018,
2.6557165545052133,
6.50515046
],
[
0,
0,
0
],
[
2.8084975455826044,
3.995334344661168,
4.864460441881... | [
[
5.6336255538000275,
0,
3.2525752299999993
],
[
1.8778751846000075,
5.311433109010424,
3.2525752300000006
],
[
0,
0,
6.505150459999999
]
] | [
37,
37,
11,
60,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.51526 | 6.2143 | 0.02137 | 225 | 225 | [
"F",
"Na",
"Nd",
"Rb"
] |
mp-1100398 | mp-1100398 | LiBeSb | # generated using pymatgen
data_LiBeSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17407113
_cell_length_b 4.17407113
_cell_length_c 4.17407113
_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_LiBeSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90302800
_cell_length_b 5.90302800
_cell_length_c 5.90302800
_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
],
[
1.2049505452610725,
0.8520287015485322,
2.087035565
],
[
2.4099010905221445,
1.704057403097065,
4.17407113
]
] | [
[
3.6148516357832174,
0,
2.0870355650000003
],
[
1.2049505452610725,
3.4081148061941287,
2.087035565
],
[
0,
0,
4.174071129999999
]
] | [
3,
4,
51
] | [
1,
1,
1
] | -0.325963 | 1.0105 | 0 | 216 | 216 | [
"Be",
"Li",
"Sb"
] |
mp-1178386 | mp-1178386 | CsTe4 | # generated using pymatgen
data_CsTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34290700
_cell_length_b 8.17535000
_cell_length_c 14.27279357
_cell_angle_alpha 86.40579255
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.17535000
_cell_length_b 7.34290700
_cell_length_c 14.27279357
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.59420745
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.55759551676,
1.1729602892480226,
12.088883688203248
],
[
6.45676498324,
1.1729602892480226,
4.9524869032032495
],
[
0.8861420167600005,
6.986309380947878,
8.807797084914348
],
[
2.7853114832400006,
6.986309380947878,
1.6714002999143485
],
[
0.7... | [
[
7.342907,
0,
4.496233776993347e-16
],
[
-4.996111742492745e-16,
8.1592696701959,
-0.5125095818824017
],
[
0,
0,
14.27279357
]
] | [
55,
55,
55,
55,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.729284 | 0.6275 | 0 | 14 | 14 | [
"Cs",
"Te"
] |
mp-1210085 | mp-1210085 | NaCaAsO4 | # generated using pymatgen
data_NaCaAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50799798
_cell_length_b 5.50799798
_cell_length_c 7.27832900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 115.20495030
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_NaCaAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90226400
_cell_length_b 9.30136800
_cell_length_c 7.27832900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.005544050240117,
1.5879539160906588,
1.8195822500000005
],
[
0.1568318663880101,
3.3956290202621777,
5.45874675
],
[
0,
0,
3.6391645
],
[
0,
0,
0
],
[
0.41322114632392853,
3.232934971722003,
1.8195822500000005
],
[
2.74915477030... | [
[
5.507997980000001,
0,
3.3726760479585443e-16
],
[
-2.3456220633718736,
4.983582936352836,
3.3726760479585433e-16
],
[
0,
0,
7.278329
]
] | [
11,
11,
20,
20,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.474911 | 3.3127 | 0.028354 | 63 | 63 | [
"As",
"Ca",
"Na",
"O"
] |
mp-22882 | mp-22882 | YbBr2 | # generated using pymatgen
data_YbBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35632900
_cell_length_b 6.71493900
_cell_length_c 6.88997800
_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_YbBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35632900
_cell_length_b 6.71493900
_cell_length_c 6.88997800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
2.1781645,
3.3574695,
3.4449890000000005
],
[
0,
0,
0
],
[
2.1781644999999994,
5.259381962604,
1.2346771676220005
],
[
2.1781645,
1.455557037396,
5.655300832378001
],
[
-1.1645855047932245e-16,
1.901912462604,
2.210311832378
],
[
... | [
[
4.356329,
0,
2.667482182941395e-16
],
[
-4.111714276409865e-16,
6.714939,
4.111714276409865e-16
],
[
0,
0,
6.889978
]
] | [
70,
70,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.457284 | 4.8768 | 0 | 58 | 58 | [
"Yb",
"Br"
] |
mp-1207071 | mp-1207071 | SmFeSi2 | # generated using pymatgen
data_SmFeSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98264300
_cell_length_b 4.31845300
_cell_length_c 8.03498468
_cell_angle_alpha 76.83857219
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmFeSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31845300
_cell_length_b 3.98264300
_cell_length_c 8.03498468
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.16142781
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.98698225,
1.700837129151021,
5.992334658005957
],
[
0.9956607499999999,
2.5041805211316173,
1.0593581660222384
],
[
2.98698225,
0.4980759306406779,
3.027170592385772
],
[
0.9956607499999998,
3.7069417196419603,
4.024522231642423
],
[
2.98698225... | [
[
3.982643,
0,
2.4386655010483063e-16
],
[
-2.5748307028883786e-16,
4.205017650282638,
-0.9832918559718056
],
[
0,
0,
8.03498468
]
] | [
62,
62,
26,
26,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.668118 | 0 | 0 | 11 | 11 | [
"Fe",
"Si",
"Sm"
] |
mp-1218002 | mp-1218002 | Ta2MoS6 | # generated using pymatgen
data_Ta2MoS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71478607
_cell_length_b 5.71478607
_cell_length_c 6.67229790
_cell_angle_alpha 81.78070404
_cell_angle_beta 81.78070404
_cell_angle_gamma 120.00136691
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ta2MoS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71466800
_cell_length_b 9.89836800
_cell_length_c 6.67229790
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.61447280
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.563356680755126,
3.298799406915301,
4.698246935422604
],
[
1.8253152918881619,
1.6503845910732506,
3.8812482005572733
],
[
7.3014418782843125,
4.949183997988551,
5.515599029460594
],
[
5.954790981997873,
3.321743823929976,
6.741161344097578
],
[
... | [
[
5.476082777733929,
0,
1.6339974697306616
],
[
2.7380413888669644,
4.949183997988551,
0.8169987348653325
],
[
0,
0,
6.6722979
]
] | [
73,
73,
42,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.306161 | 0 | 0.020905 | 8 | 8 | [
"Mo",
"S",
"Ta"
] |
mp-1205589 | mp-1205589 | Pr2MgSi2 | # generated using pymatgen
data_Pr2MgSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44303600
_cell_length_b 7.44303600
_cell_length_c 4.39411500
_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_Pr2MgSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44303600
_cell_length_b 7.44303600
_cell_length_c 4.39411500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1970574999999997,
5.068052528832,
1.346534528832
],
[
2.1970575,
2.374983471168,
6.096501471168001
],
[
2.1970575000000006,
1.3465345288319996,
2.374983471168
],
[
2.1970575,
6.096501471168001,
5.068052528832
],
[
0,
0,
0
],
[
-... | [
[
4.394115,
0,
2.690619434917686e-16
],
[
-4.55754510666926e-16,
7.443036,
4.55754510666926e-16
],
[
0,
0,
7.443036
]
] | [
59,
59,
59,
59,
12,
12,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.631576 | 0 | 0 | 127 | 127 | [
"Mg",
"Pr",
"Si"
] |
mp-541609 | mp-541609 | Y2Ge5Ir3 | # generated using pymatgen
data_Y2Ge5Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39675476
_cell_length_b 8.39675476
_cell_length_c 8.39675476
_cell_angle_alpha 137.77938735
_cell_angle_beta 104.21826540
_cell_angle_gamma 90.79189211
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Y2Ge5Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04842800
_cell_length_b 10.31389199
_cell_length_c 11.79245999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.2852199987892785,
7.049786233682353,
5.694047356429885
],
[
3.802831142323745,
0.713679916229056,
6.943518063561066
],
[
2.321501513954497,
4.967345127494716,
2.3836552676821543
],
[
5.766549627158525,
2.796121022416693,
10.253910152308796
],
[
... | [
[
5.6425105166519245,
0,
2.1784297796660836
],
[
2.4455406244610987,
7.763466149911408,
2.062380879680773
],
[
0,
0,
8.396754760644093
]
] | [
39,
39,
39,
39,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.723192 | 0 | 0 | 72 | 72 | [
"Ge",
"Ir",
"Y"
] |
mp-1228007 | mp-1228007 | BaAl2O4 | # generated using pymatgen
data_BaAl2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26701406
_cell_length_b 5.26701406
_cell_length_c 8.97048926
_cell_angle_alpha 89.43931848
_cell_angle_beta 89.43931848
_cell_angle_gamma 60.27261175
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaAl2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.11018000
_cell_length_b 5.28870200
_cell_length_c 8.97048926
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.64831504
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.261251442807885,
0.0019347058286414026,
2.291967264168473
],
[
5.267813947581616,
0.00574465844154498,
6.781603595986201
],
[
2.6006776833644967,
1.550211631277724,
4.032046021821404
],
[
5.242436432776643,
3.083921090853942,
5.04152483833327
],
[
... | [
[
5.266761875589693,
0,
0.05154080007733651
],
[
2.611395115681949,
4.57377264454165,
0.05154080007733651
],
[
0,
0,
8.97048926
]
] | [
56,
56,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.44391 | 3.9461 | 0.004242 | 5 | 5 | [
"Al",
"Ba",
"O"
] |
mp-1519172 | mp-1519172 | BaSrCuBiO6 | # generated using pymatgen
data_BaSrCuBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87590319
_cell_length_b 5.87590319
_cell_length_c 5.87590319
_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_BaSrCuBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.30978198
_cell_length_b 8.30978198
_cell_length_c 8.30978198
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.69622714423934,
1.1994137161243292,
2.9379515950000004
],
[
5.088681432718021,
3.5982411483729875,
8.813854785
],
[
3.3924542884786812,
2.398827432248658,
5.87590319
],
[
0,
0,
0
],
[
2.5790988531115615,
3.549085719974711,
4.46713025133... | [
[
5.08868143271802,
0,
2.937951595
],
[
1.6962271442393402,
4.797654864497317,
2.937951595
],
[
0,
0,
5.875903189999999
]
] | [
56,
38,
29,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.951734 | 0 | 0.058613 | 216 | 216 | [
"Ba",
"Bi",
"Cu",
"O",
"Sr"
] |
mp-1225293 | mp-1225293 | DyAlCo4 | # generated using pymatgen
data_DyAlCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04543900
_cell_length_b 4.90831124
_cell_length_c 4.98694445
_cell_angle_alpha 119.47974633
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyAlCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90831124
_cell_length_b 8.68256661
_cell_length_c 4.04543900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.616304546100237e-16,
4.272749576321614,
-2.415411935409808
],
[
2.0227195,
2.1363555604223863,
-1.2076950981446728
],
[
-8.573557427752455e-17,
1.4001681846099134,
2.477079183273987
],
[
-1.75886769634303e-16,
2.872448933958137,
0.09452821050890774
... | [
[
4.045439,
0,
2.4771169612479345e-16
],
[
-2.6163542568311167e-16,
4.272830760106055,
-2.415457829108561
],
[
0,
0,
4.98694445
]
] | [
66,
13,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.252873 | 0 | 0.068602 | 65 | 65 | [
"Al",
"Co",
"Dy"
] |
mp-30761 | mp-30761 | Li7Pb2 | # generated using pymatgen
data_Li7Pb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75179236
_cell_length_b 4.75179236
_cell_length_c 8.59195000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000500
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li7Pb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75179236
_cell_length_b 4.75179236
_cell_length_c 8.59195000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
5.804506621250001
],
[
0,
0,
2.78744337875
],
[
2.3758960004417062,
1.3717243336456113,
3.636628757000001
],
[
-3.5616339505655584e-16,
2.7434486672912226,
4.955321243000001
],
[
2.3758960004417062,
1.371724... | [
[
4.7517920008834125,
0,
1.3460731207268748e-15
],
[
-2.3758960004417062,
4.115173000936834,
2.9096336519434233e-16
],
[
0,
0,
8.59195
]
] | [
3,
3,
3,
3,
3,
3,
3,
82,
82
] | [
1,
1,
1
] | -0.31826 | 0 | 0 | 164 | 164 | [
"Li",
"Pb"
] |
mp-756743 | mp-756743 | Li3CrClO4 | # generated using pymatgen
data_Li3CrClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81284100
_cell_length_b 6.81284100
_cell_length_c 4.86266200
_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_Li3CrClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81284100
_cell_length_b 6.81284100
_cell_length_c 4.86266200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.7017599291919998,
3.4064205,
2.5155350064648914e-16
],
[
2.4313309999999997,
5.10963075,
1.7032102500000004
],
[
2.4313309999999997,
1.70321025,
1.7032102500000001
],
[
4.1609020708080005,
1.0056140488466876e-33,
3.4064205000000003
],
[
2.43133... | [
[
4.862662,
0,
2.977521726817734e-16
],
[
-4.171661961874926e-16,
6.812841,
4.171661961874926e-16
],
[
0,
0,
6.812841
]
] | [
3,
3,
3,
3,
3,
3,
24,
24,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.071376 | 2.6207 | 0.027709 | 129 | 129 | [
"Cl",
"Cr",
"Li",
"O"
] |
mp-1518140 | mp-1518140 | SrEuGdSbO6 | # generated using pymatgen
data_SrEuGdSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86804297
_cell_length_b 6.00294780
_cell_length_c 8.38981883
_cell_angle_alpha 90.07005875
_cell_angle_beta 90.33410996
_cell_angle_gamma 89.97082153
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SrEuGdSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86804297
_cell_length_b 6.00294780
_cell_length_c 8.38981883
_cell_angle_alpha 89.92994125
_cell_angle_beta 89.66589004
_cell_angle_gamma 89.97082153
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.794002891892161,
0.2813965765309974,
2.070756931109887
],
[
0.07695462121046959,
5.721545979068307,
6.277503525388261
],
[
3.012854057475884,
3.2910777186873896,
2.062219971187231
],
[
2.858103455626746,
2.7118648369119147,
6.286040485310917
],
[
... | [
[
5.867943200995454,
0,
-0.03421823574722528
],
[
0.003014312107175445,
6.002942555599304,
-0.007340137754626575
],
[
0,
0,
8.38981883
]
] | [
38,
38,
63,
63,
64,
64,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.055623 | 0 | 0 | 2 | 2 | [
"Eu",
"Gd",
"O",
"Sb",
"Sr"
] |
mp-1217917 | mp-1217917 | TaMoS4 | # generated using pymatgen
data_TaMoS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61076281
_cell_length_b 6.61076281
_cell_length_c 5.69075440
_cell_angle_alpha 81.73429464
_cell_angle_beta 81.73429464
_cell_angle_gamma 28.75420817
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaMoS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.80746000
_cell_length_b 3.28294200
_cell_length_c 5.69075440
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.53489819
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.7767533030706594,
0.4858309343592258,
3.030281027844992
],
[
2.263073494002645,
3.2744007741524324,
2.217971675434504
],
[
1.9477758214254972,
1.1935464976798673,
0.9879279130749912
],
[
0.2605956887296977,
3.9696396534137373,
1.016639605359961
],
... | [
[
3.180128340192508,
0,
-0.8151637322528567
],
[
-0.20971034796076435,
5.627732999249668,
-0.8181249905936555
],
[
0,
0,
6.610762810000001
]
] | [
73,
42,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.275734 | 0 | 0.019955 | 8 | 8 | [
"Mo",
"S",
"Ta"
] |
mp-87 | mp-87 | Be | # generated using pymatgen
data_Be
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.25982537
_cell_length_b 2.25982537
_cell_length_c 3.56987800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998164
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be
... | # generated using pymatgen
data_Be
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.25982537
_cell_length_b 2.25982537
_cell_length_c 3.56987800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be
... | [
[
1.1299129985635266,
0.652355332500183,
2.6774085000000007
],
[
1.5283748335679827e-16,
1.304710665000366,
0.8924695000000004
]
] | [
[
2.2598259971270527,
0,
6.401566044319724e-16
],
[
-1.1299129985635263,
1.9570659975005489,
1.3837439530012417e-16
],
[
0,
0,
3.569878
]
] | [
4,
4
] | [
1,
1,
1
] | 0 | 0 | 0 | 194 | 194 | [
"Be"
] |
mp-1206594 | mp-1206594 | CrGeRu2 | # generated using pymatgen
data_CrGeRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25326285
_cell_length_b 4.25326285
_cell_length_c 4.25326285
_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_CrGeRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01502201
_cell_length_b 6.01502201
_cell_length_c 6.01502201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.455622451381736,
1.736387287405956,
4.25326285
],
[
0,
0,
0
],
[
3.6834336770726033,
2.6045809311089356,
6.379894274999999
],
[
1.2278112256908689,
0.8681936437029777,
2.126631425000001
]
] | [
[
3.6834336770726024,
0,
2.1266314249999994
],
[
1.2278112256908684,
3.472774574811915,
2.1266314249999994
],
[
0,
0,
4.25326285
]
] | [
24,
32,
44,
44
] | [
1,
1,
1
] | -0.227098 | 0 | 0 | 225 | 225 | [
"Cr",
"Ge",
"Ru"
] |
mp-1190397 | mp-1190397 | Zr5In3Ag | # generated using pymatgen
data_Zr5In3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.83705737
_cell_length_b 8.83705737
_cell_length_c 5.98611600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999531
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Zr5In3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.83705737
_cell_length_b 8.83705737
_cell_length_c 5.98611600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.4965290000000002,
2.244092750207138,
-1.2956276758801304
],
[
1.496529000000002,
5.409023788596166,
3.1229007500514663
],
[
1.4965290000000029,
7.653116538803302,
-1.8272743270774243
],
[
4.489587000000002,
5.409023788596166,
5.714155734427086
],
[... | [
[
5.986116,
0,
3.665438899362379e-16
],
[
2.9300482429702478e-15,
7.653116538803302,
-4.418529311453044
],
[
0,
0,
8.83705737
]
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
49,
49,
49,
49,
49,
49,
47,
47
] | [
1,
1,
1
] | -0.22063 | 0 | 0.036733 | 193 | 193 | [
"Ag",
"In",
"Zr"
] |
mp-571666 | mp-571666 | CsLi3Cl4 | # generated using pymatgen
data_CsLi3Cl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.66970412
_cell_length_b 15.66970412
_cell_length_c 5.07763300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 162.45590369
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_CsLi3Cl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77937600
_cell_length_b 30.97282799
_cell_length_c 5.07763300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.0778185264894726,
3.80822475,
4.276151534713792
],
[
1.6456526260862179,
1.26940825,
10.664680017751094
],
[
3.6583425780833303,
3.80822475,
8.038247589931071
],
[
0.3195711642986614,
1.26940825,
2.070986401456284
],
[
2.5072373816717874,
3... | [
[
4.723471152575689,
0,
-0.7288725675351145
],
[
1.9440066768438543e-15,
5.077633,
3.109153500347486e-16
],
[
0,
0,
15.66970412
]
] | [
55,
55,
3,
3,
3,
3,
3,
3,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.141438 | 5.2744 | 0.028355 | 63 | 63 | [
"Cl",
"Cs",
"Li"
] |
mp-31037 | mp-31037 | CuTe2I | # generated using pymatgen
data_CuTe2I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23233700
_cell_length_b 8.65356700
_cell_length_c 13.24657771
_cell_angle_alpha 64.70014423
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CuTe2I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.65356700
_cell_length_b 5.23233700
_cell_length_c 13.24657771
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.29985577
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.7030691226899998,
3.6803045838473003,
2.163241325594256
],
[
3.3192376226900002,
0.517410341726187,
2.959955397193654
],
[
4.529267877310001,
4.715125267299676,
8.083152119981563
],
[
1.9130993773099998,
7.87801950942079,
7.286438048382165
],
[
... | [
[
5.232337,
0,
3.203882379555132e-16
],
[
-5.140718147336643e-16,
8.395429851146979,
-2.09785114771264
],
[
0,
0,
12.34424459328846
]
] | [
29,
29,
29,
29,
52,
52,
52,
52,
52,
52,
52,
52,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.426273 | 0.8797 | 0 | 14 | 14 | [
"Cu",
"I",
"Te"
] |
mp-570122 | mp-570122 | Cr3Te4 | # generated using pymatgen
data_Cr3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02898200
_cell_length_b 4.02880000
_cell_length_c 12.64197755
_cell_angle_alpha 90.22338797
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00149434
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cr3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02889100
_cell_length_b 4.02889100
_cell_length_c 12.64197755
_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,
6.320988775
],
[
2.025633742573559,
3.4827647212507817,
9.556215721568794
],
[
4.017732956158635,
0.006374657645243038,
3.070054158842597
],
[
4.04655450719517,
2.3159057953241007,
10.927401893991144
],
[
4.0210452371816565,
2.330636941... | [
[
4.028769381410179,
0,
-0.015707669588609533
],
[
2.014597317322015,
3.4891393788960254,
2.467039955061151e-16
],
[
0,
0,
12.64197755
]
] | [
24,
24,
24,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.381466 | 0 | 0.061871 | 164 | 164 | [
"Cr",
"Te"
] |
mp-1068742 | mp-1068742 | SrZrO3 | # generated using pymatgen
data_SrZrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17686100
_cell_length_b 4.17686100
_cell_length_c 4.27498800
_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_SrZrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17686100
_cell_length_b 4.17686100
_cell_length_c 4.27498800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0884305,
2.0884305,
2.389649892192
],
[
0,
0,
0.019660669811999997
],
[
0,
0,
2.047727801976
],
[
2.0884305,
0,
4.064265291503999
],
[
-1.2787948635333532e-16,
2.0884305,
4.064265291503999
]
] | [
[
4.176861,
0,
2.5575897270667064e-16
],
[
-2.5575897270667064e-16,
4.176861,
2.5575897270667064e-16
],
[
0,
0,
4.274988
]
] | [
38,
40,
8,
8,
8
] | [
1,
1,
1
] | -3.613905 | 3.6148 | 0.048341 | 99 | 99 | [
"O",
"Sr",
"Zr"
] |
mp-12704 | mp-12704 | TbGaPd | # generated using pymatgen
data_TbGaPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49109300
_cell_length_b 6.97792800
_cell_length_c 7.68075000
_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_TbGaPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49109300
_cell_length_b 6.97792800
_cell_length_c 7.68075000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1227732499999998,
3.36828073524,
1.5220404622500003
],
[
3.3683197500000004,
3.60964726476,
6.15870953775
],
[
1.1227732499999996,
6.857244735240001,
2.3183345377500006
],
[
3.3683197500000004,
0.12068326476000002,
5.3624154622499995
],
[
1.122... | [
[
4.491093,
0,
2.750001333561542e-16
],
[
-4.2727485949403463e-16,
6.977928,
4.2727485949403463e-16
],
[
0,
0,
7.68075
]
] | [
65,
65,
65,
65,
31,
31,
31,
31,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.890323 | 0 | 0 | 62 | 62 | [
"Ga",
"Pd",
"Tb"
] |
mp-571216 | mp-571216 | Sr3(AlGe2)2 | # generated using pymatgen
data_Sr3(AlGe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71034753
_cell_length_b 6.71034753
_cell_length_c 8.95514925
_cell_angle_alpha 70.88448822
_cell_angle_beta 70.88448822
_cell_angle_gamma 36.62342819
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr3(AlGe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.74108800
_cell_length_b 4.21660200
_cell_length_c 8.95514925
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.17820011
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
-4.414647637391364e-16,
4.711692178274127,
1.0712346247023494
],
[
0,
0,
0
],
[
2.10830100009893,
1.2678554407587868,
5.686452193746939
],
[
1.5635266751684393e-16,
3.5271916313246607,
4.525180837629342
],
[
2.1083010000989297,
2.452355987708... | [
[
4.21660200019786,
0,
2.581924071410318e-16
],
[
-2.1083010000989306,
5.979547619032914,
-2.197462431550711
],
[
0,
0,
8.95514925
]
] | [
38,
38,
38,
13,
13,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.501175 | 0 | 0 | 12 | 12 | [
"Sr",
"Al",
"Ge"
] |
mp-866147 | mp-866147 | Lu2AgOs | # generated using pymatgen
data_Lu2AgOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84800329
_cell_length_b 4.84800329
_cell_length_c 4.84800329
_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_Lu2AgOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85611200
_cell_length_b 6.85611200
_cell_length_c 6.85611200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.198494006770537,
2.968783582958525,
7.272004935000001
],
[
1.3994980022568457,
0.9895945276528418,
2.4240016450000006
],
[
2.7989960045136915,
1.9791890553056828,
4.848003289999999
],
[
0,
0,
0
]
] | [
[
4.198494006770537,
0,
2.4240016450000006
],
[
1.399498002256846,
3.9583781106113674,
2.4240016450000006
],
[
0,
0,
4.84800329
]
] | [
71,
71,
47,
76
] | [
1,
1,
1
] | -0.369778 | 0 | 0 | 225 | 225 | [
"Ag",
"Lu",
"Os"
] |
mp-1186739 | mp-1186739 | PrAgAu2 | # generated using pymatgen
data_PrAgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04223279
_cell_length_b 5.04223279
_cell_length_c 5.04223279
_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_PrAgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13079400
_cell_length_b 7.13079400
_cell_length_c 7.13079400
_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
],
[
2.9111344586232564,
2.058482916638335,
5.042232789999999
],
[
1.4555672293116289,
1.0292414583191685,
2.521116395000001
],
[
4.366701687934885,
3.087724374957502,
7.563349184999998
]
] | [
[
4.366701687934886,
0,
2.521116394999999
],
[
1.4555672293116277,
4.1169658332766685,
2.521116394999999
],
[
0,
0,
5.042232789999999
]
] | [
59,
47,
79,
79
] | [
1,
1,
1
] | -0.56114 | 0 | 0.008702 | 225 | 225 | [
"Ag",
"Au",
"Pr"
] |
mp-1206920 | mp-1206920 | K(PIr)2 | # generated using pymatgen
data_K(PIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15172996
_cell_length_b 7.15172996
_cell_length_c 7.15172996
_cell_angle_alpha 147.82032063
_cell_angle_beta 147.82032063
_cell_angle_gamma 46.15067987
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_K(PIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96412200
_cell_length_b 3.96412200
_cell_length_c 13.15904401
_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
],
[
1.2157738599121048,
1.3215072968524852,
4.214952511307505
],
[
2.276173521105817,
2.4741278096415202,
0.7395100273856605
],
[
2.777407177981205,
0.9489087766235015,
2.4772312692830685
],
[
0.7145402030367173,
2.846726329870504,
... | [
[
3.8088406654534483,
0,
-1.0986337107804454
],
[
-0.3168932844355268,
3.795635106494006,
-1.0986337105263888
],
[
0,
0,
7.15172996
]
] | [
19,
15,
15,
77,
77
] | [
1,
1,
1
] | -0.640584 | 0 | 0 | 139 | 139 | [
"Ir",
"K",
"P"
] |
mp-1228880 | mp-1228880 | AlNi4Ge | # generated using pymatgen
data_AlNi4Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82839500
_cell_length_b 5.01917300
_cell_length_c 7.34021900
_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_AlNi4Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82839500
_cell_length_b 5.01917300
_cell_length_c 7.34021900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8712962499999994,
4.070453938713,
6.5341014689820005
],
[
2.87129625,
1.5608674387130002,
4.476227031018
],
[
2.87129625,
2.24286764678,
2.0785518348870005
],
[
2.8712962499999994,
4.752454146780001,
1.5915576651130006
],
[
0.9570987499999998,
... | [
[
3.828395,
0,
2.3442158413108656e-16
],
[
-3.073357074408409e-16,
5.019173,
3.073357074408409e-16
],
[
0,
0,
7.340219
]
] | [
13,
13,
28,
28,
28,
28,
28,
28,
28,
28,
32,
32
] | [
1,
1,
1
] | -0.420412 | 0 | 0 | 26 | 26 | [
"Al",
"Ge",
"Ni"
] |
mp-755776 | mp-755776 | Rb4SiO4 | # generated using pymatgen
data_Rb4SiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83044000
_cell_length_b 6.91789209
_cell_length_c 9.46113671
_cell_angle_alpha 81.89136107
_cell_angle_beta 73.47456381
_cell_angle_gamma 62.45078231
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Rb4SiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83044000
_cell_length_b 6.91789209
_cell_length_c 9.46113671
_cell_angle_alpha 81.89136107
_cell_angle_beta 73.47456381
_cell_angle_gamma 62.45078231
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.8096057533053997,
4.445276647892571,
10.294071415973079
],
[
5.488989018841649,
4.486822378519717,
6.968725683092536
],
[
6.558616100888181,
4.8330797322275325,
3.2946291581412033
],
[
2.7400232094447805,
4.6712881210754675,
4.3499207569094605
],
[... | [
[
6.548298792968328,
0,
1.9428570486810224
],
[
3.0479472818168856,
6.133116419714392,
0.9757721652001276
],
[
0,
0,
9.46113671
]
] | [
37,
37,
37,
37,
37,
37,
37,
37,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.247222 | 2.531 | 0.00052 | 2 | 2 | [
"O",
"Rb",
"Si"
] |
mp-1224977 | mp-1224977 | FeCu4 | # generated using pymatgen
data_FeCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.59300203
_cell_length_b 10.59300203
_cell_length_c 10.59300153
_cell_angle_alpha 13.82856457
_cell_angle_beta 13.82856457
_cell_angle_gamma 13.82856281
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_FeCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.55046213
_cell_length_b 2.55046213
_cell_length_c 31.47047226
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.266853483540103,
1.321599279513521,
2.4928079726142167
],
[
0.7556770361657806,
0.440567612240185,
4.361448250233511
],
[
3.0235773731772717,
1.7627772182717578,
6.845623536037279
],
[
1.5124009258029494,
0.8817455509984219,
... | [
[
2.5319137400979144,
0,
0.30703512813539485
],
[
1.2473406692451376,
2.2033448305119427,
0.30703512813539485
],
[
0,
0,
10.59300153
]
] | [
26,
29,
29,
29,
29
] | [
1,
1,
1
] | 0.061596 | 0 | 0.061596 | 166 | 166 | [
"Cu",
"Fe"
] |
mp-1114395 | mp-1114395 | Rb2TlInBr6 | # generated using pymatgen
data_Rb2TlInBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.29472882
_cell_length_b 8.29472882
_cell_length_c 8.29472882
_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_Rb2TlInBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.73051799
_cell_length_b 11.73051799
_cell_length_c 11.73051799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.394481958540974,
1.6931544303131694,
4.147364410000002
],
[
7.18344587562292,
5.079463290939505,
12.442093230000001
],
[
4.788963917081945,
3.386308860626338,
8.294728820000001
],
[
0,
0,
0
],
[
3.5025045400362225,
5.205637159086442,
6.... | [
[
7.18344587562292,
0,
4.147364410000001
],
[
2.3944819585409736,
6.772617721252671,
4.147364410000001
],
[
0,
0,
8.29472882
]
] | [
37,
37,
81,
49,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.529261 | 2.1675 | 0.03892 | 225 | 225 | [
"Br",
"In",
"Rb",
"Tl"
] |
mp-864839 | mp-864839 | Zn2PdRh | # generated using pymatgen
data_Zn2PdRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30196412
_cell_length_b 4.30196412
_cell_length_c 4.30196412
_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_Zn2PdRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08389600
_cell_length_b 6.08389600
_cell_length_c 6.08389600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7256102140891674,
2.634404246440315,
6.45294618
],
[
1.2418700713630568,
0.8781347488134373,
2.150982060000001
],
[
2.4837401427261123,
1.756269497626876,
4.301964119999999
],
[
0,
0,
0
]
] | [
[
3.7256102140891674,
0,
2.1509820599999996
],
[
1.241870071363055,
3.5125389952537542,
2.1509820599999996
],
[
0,
0,
4.30196412
]
] | [
30,
30,
46,
45
] | [
1,
1,
1
] | -0.514849 | 0 | 0 | 225 | 225 | [
"Zn",
"Pd",
"Rh"
] |
mp-1287641 | mp-1287641 | V3Zn2O8 | # generated using pymatgen
data_V3Zn2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99611142
_cell_length_b 5.83702189
_cell_length_c 5.83701836
_cell_angle_alpha 61.26083255
_cell_angle_beta 100.70906202
_cell_angle_gamma 100.70911095
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_V3Zn2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.04518096
_cell_length_b 5.94790344
_cell_length_c 4.99611142
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.47151227
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.42265393020551517,
3.7504372753293937,
3.6022913521323554
],
[
3.0275435110278965,
5.08492448623154,
3.271289871097406
],
[
5.059663483344536,
1.3361858729464058,
5.969216654405332
],
[
3.094312458547055,
1.4755524477932078,
3.062971141861402
],
[
... | [
[
4.909096239941288,
0,
0.9283875419504172
],
[
0.5731104126681893,
5.085814503769701,
2.8065743946092394
],
[
0,
0,
5.83701836
]
] | [
23,
23,
23,
30,
30,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.234607 | 1.2869 | 0.033552 | 12 | 12 | [
"O",
"V",
"Zn"
] |
mp-1186336 | mp-1186336 | NdYZn2 | # generated using pymatgen
data_NdYZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15346069
_cell_length_b 5.15346069
_cell_length_c 5.15346069
_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_NdYZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28809400
_cell_length_b 7.28809400
_cell_length_c 7.28809400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9753519166296565,
2.10389151666522,
5.153460690000001
],
[
0,
0,
0
],
[
4.463027874944484,
3.15583727499783,
7.730191035
],
[
1.4876759583148298,
1.05194575833261,
2.5767303450000014
]
] | [
[
4.4630278749444825,
0,
2.5767303449999996
],
[
1.4876759583148287,
4.20778303333044,
2.5767303449999996
],
[
0,
0,
5.15346069
]
] | [
60,
39,
30,
30
] | [
1,
1,
1
] | -0.3358 | 0 | 0.004917 | 225 | 225 | [
"Nd",
"Y",
"Zn"
] |
mp-755589 | mp-755589 | Mn3OF5 | # generated using pymatgen
data_Mn3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23654200
_cell_length_b 4.92285400
_cell_length_c 14.70601400
_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_Mn3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23654200
_cell_length_b 4.92285400
_cell_length_c 14.70601400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.331245124703338e-16,
3.80721221225,
0.08651548036200024
],
[
-2.1879506045895218e-16,
3.573194501652,
4.8999556287159995
],
[
-2.3559208287160374e-16,
3.847510695094,
9.680616071864
],
[
1.618271,
1.075343304906,
2.327609071864
],
[
1.618271,
... | [
[
3.236542,
0,
1.9818104003029865e-16
],
[
-3.014378696884872e-16,
4.922854,
3.014378696884872e-16
],
[
0,
0,
14.706014
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.72547 | 0 | 0.049106 | 31 | 31 | [
"F",
"Mn",
"O"
] |
mp-1215384 | mp-1215384 | Zr3TiCu2 | # generated using pymatgen
data_Zr3TiCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.17456500
_cell_length_b 3.17456500
_cell_length_c 11.11088400
_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_Zr3TiCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.17456500
_cell_length_b 3.17456500
_cell_length_c 11.11088400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
7.261496016432001
],
[
0,
0,
3.6521364599160004
],
[
1.5872825,
1.5872825,
9.459839970252
],
[
1.5872825,
1.5872825,
1.6764768432240003
],
[
0,
0,
0.237150708096
],
[
1.5872825,
1.5872825,
5.490098891196
]
] | [
[
3.174565,
0,
1.9438604329676087e-16
],
[
-1.9438604329676087e-16,
3.174565,
1.9438604329676087e-16
],
[
0,
0,
11.110884
]
] | [
40,
40,
40,
22,
29,
29
] | [
1,
1,
1
] | -0.116355 | 0 | 0.012349 | 99 | 99 | [
"Cu",
"Ti",
"Zr"
] |
mp-13725 | mp-13725 | Li3PO4 | # generated using pymatgen
data_Li3PO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92244800
_cell_length_b 5.29640200
_cell_length_c 6.17613600
_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_Li3PO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92244800
_cell_length_b 5.29640200
_cell_length_c 6.17613600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5075786928159998,
4.47291741704,
4.2743211086978506e-16
],
[
0.04635469281599995,
0.8234845829599999,
3.088068
],
[
2.5023904326240003,
1.728925690468,
1.5617780387280003
],
[
0.04116643262399979,
3.5674763095319997,
1.5262899612720002
],
[
0.0... | [
[
4.922448,
0,
3.0141300935846454e-16
],
[
-3.2431108781488196e-16,
5.296402,
3.2431108781488196e-16
],
[
0,
0,
6.176136
]
] | [
3,
3,
3,
3,
3,
3,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.753498 | 5.8384 | 0 | 31 | 31 | [
"Li",
"P",
"O"
] |
mp-1226992 | mp-1226992 | Ce5Sb4As | # generated using pymatgen
data_Ce5Sb4As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.96252041
_cell_length_b 15.96252041
_cell_length_c 15.96252041
_cell_angle_alpha 163.95633943
_cell_angle_beta 163.95633943
_cell_angle_gamma 22.76454814
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ce5Sb4As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45515200
_cell_length_b 4.45515200
_cell_length_c 31.29714800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.458754065840785,
3.528144634587889,
8.579940397080838
],
[
0.8651857695412655,
0.8825433877695434,
6.139143586275447
],
[
2.575494227787624,
2.627164570884892,
2.3125477044411693
],
[
0,
0,
0
],
[
1.7484456075944277,
1.7835234514725409,
... | [
[
4.411558206591745,
0,
-0.621718213078092
],
[
-0.087618371209694,
4.410688022357432,
-0.6217182135656234
],
[
0,
0,
15.962520410000002
]
] | [
58,
58,
58,
58,
58,
51,
51,
51,
51,
33
] | [
1,
1,
1
] | -1.184675 | 0 | 0.024674 | 139 | 139 | [
"As",
"Ce",
"Sb"
] |
mp-1224025 | mp-1224025 | In3Sn | # generated using pymatgen
data_In3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27047000
_cell_length_b 3.27047000
_cell_length_c 11.19051757
_cell_angle_alpha 78.69924807
_cell_angle_beta 78.69924807
_cell_angle_gamma 69.98321084
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_In3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35857399
_cell_length_b 3.75094399
_cell_length_c 11.19051757
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.83916612
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3332052248945327,
0.7603993838708762,
8.012230775455054
],
[
-0.5780365468720297,
1.5212916662416147,
5.35336028003195
],
[
0.7656575839417794,
2.2821839486123534,
2.3761090518480605
],
[
0,
0,
0
]
] | [
[
3.254935902580372,
0,
-0.3183807327607867
],
[
-1.1560730937440593,
3.0425833324832294,
-0.3196180340911453
],
[
0,
0,
11.026338594155046
]
] | [
49,
49,
49,
50
] | [
1,
1,
1
] | 0.038564 | 0 | 0.038564 | 12 | 12 | [
"In",
"Sn"
] |
mp-1173963 | mp-1173963 | Li5Co3O8 | # generated using pymatgen
data_Li5Co3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83808615
_cell_length_b 5.83808615
_cell_length_c 5.83808661
_cell_angle_alpha 59.60851441
_cell_angle_beta 59.60851441
_cell_angle_gamma 59.60850964
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li5Co3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80350633
_cell_length_b 5.80350633
_cell_length_c 14.34249644
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.5179340341868137,
2.5598646157008414e-17,
1.4422831101175781
],
[
3.3638285374183368,
2.371593196549311,
2.8845662202351563
],
[
0,
0,
0
],
[
0.8458945032315232,
2.3715931965493113,
1.4422831101175784
],
[
3.3638285374183368,
2.371593196549... | [
[
5.035868068373627,
0,
2.8845662202351563
],
[
1.6917890064630463,
4.743186393098623,
2.8845662202351567
],
[
0,
0,
5.83808661
]
] | [
3,
3,
3,
3,
3,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.706659 | 0 | 0.067247 | 166 | 166 | [
"Co",
"Li",
"O"
] |
mp-1522216 | mp-1522216 | KPrHf2O6 | # generated using pymatgen
data_KPrHf2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83498357
_cell_length_b 5.83498357
_cell_length_c 5.83498357
_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_KPrHf2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25191290
_cell_length_b 8.25191290
_cell_length_c 8.25191290
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3688293348565437,
2.382122067337228,
5.8349835699999995
],
[
0,
0,
0
],
[
5.053244002284815,
3.573183101005843,
8.752475355000001
],
[
1.6844146674282714,
1.1910610336686132,
2.9174917849999997
],
[
3.3688293348565437,
2.3821220673372285,
... | [
[
5.053244002284815,
0,
2.9174917850000006
],
[
1.684414667428272,
4.764244134674457,
2.9174917850000006
],
[
0,
0,
5.83498357
]
] | [
19,
59,
72,
72,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.557174 | 2.8146 | 0.072742 | 225 | 225 | [
"Hf",
"K",
"O",
"Pr"
] |
mp-2491 | mp-2491 | ErSe | # generated using pymatgen
data_ErSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03676231
_cell_length_b 4.03676231
_cell_length_c 4.03676231
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er... | # generated using pymatgen
data_ErSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70884401
_cell_length_b 5.70884401
_cell_length_c 5.70884401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er... | [
[
0,
0,
0
],
[
2.3306258063330354,
1.6480013120664563,
4.036762310000001
]
] | [
[
3.4959387094995535,
0,
2.0183811550000006
],
[
1.165312903166518,
3.2960026241329095,
2.0183811550000006
],
[
0,
0,
4.03676231
]
] | [
68,
34
] | [
1,
1,
1
] | -1.923199 | 0 | 0 | 225 | 225 | [
"Er",
"Se"
] |
mp-5737 | mp-5737 | TbCuS2 | # generated using pymatgen
data_TbCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02754800
_cell_length_b 6.37915900
_cell_length_c 6.76287481
_cell_angle_alpha 82.74803425
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37915900
_cell_length_b 7.02754800
_cell_length_c 6.76287481
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.25196575
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.165490180926377,
2.017342360803244,
6.689881346148001
],
[
1.786819819054296,
1.337045639281963,
3.1761073461480005
],
[
1.3599708190349684,
4.69143363936717,
0.33766665385199973
],
[
3.7386411809070497,
5.37173036088845,
3.8514406538520007
],
[
... | [
[
6.3791590000000005,
0,
3.9061083253010155e-16
],
[
-0.8536980000386554,
6.708776000170413,
4.141066494550382e-16
],
[
0,
0,
7.027548
]
] | [
65,
65,
65,
65,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.629821 | 1.5108 | 0 | 14 | 14 | [
"Cu",
"S",
"Tb"
] |
mp-1215949 | mp-1215949 | YGePt | # generated using pymatgen
data_YGePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56896100
_cell_length_b 4.41494022
_cell_length_c 4.42047754
_cell_angle_alpha 59.88310459
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YGePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41242194
_cell_length_b 4.41242194
_cell_length_c 3.56896100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.340335279756665e-16,
3.822057562043354,
-2.194253495177837
],
[
1.7844804999999997,
2.550013967770132,
0.0040322164772929004
],
[
1.7844805,
1.2757679058628169,
2.211146132612619
]
] | [
[
3.568961,
0,
2.1853583324658684e-16
],
[
-2.341358453400801e-16,
3.8237285314115805,
-2.196895630792313
],
[
0,
0,
4.41494022
]
] | [
39,
32,
78
] | [
1,
1,
1
] | -1.094537 | 0 | 0.042038 | 187 | 187 | [
"Ge",
"Pt",
"Y"
] |
mp-1027567 | mp-1027567 | Te2Mo3WS6 | # generated using pymatgen
data_Te2Mo3WS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27508765
_cell_length_b 3.27508765
_cell_length_c 37.78481700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999287
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Te2Mo3WS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27508765
_cell_length_b 3.27508765
_cell_length_c 37.78481700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.637544001477951,
0.9454363342103594,
25.210483320204
],
[
1.637544001477951,
0.9454363342103594,
29.061776362563
],
[
1.637544001477951,
0.9454363342103594,
34.248762685871995
],
[
1.637544001477951,
0.9454363342103594,
20.029429213164
],
[
-1.... | [
[
3.275088002955902,
0,
9.277569236983453e-16
],
[
-1.6375440014779512,
2.8363090026310784,
2.0054128037497637e-16
],
[
0,
0,
37.784817
]
] | [
52,
52,
42,
42,
42,
74,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.969717 | 0 | 0.058733 | 156 | 156 | [
"Mo",
"S",
"Te",
"W"
] |
mp-1173111 | mp-1173111 | TaRhO4 | # generated using pymatgen
data_TaRhO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69745397
_cell_length_b 4.69745397
_cell_length_c 3.14404700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.61960304
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaRhO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60718600
_cell_length_b 6.67902600
_cell_length_c 3.14404700
_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
],
[
1.5720234999999998,
2.3485896503501884,
2.323328080788024
],
[
1.5720234999999998,
3.7997597094050666,
0.8563794351028362
],
[
1.5720235,
0.8974195912953105,
3.7902767264732122
],
[
-8.655096891031705e-17,
1.413484589525359,
... | [
[
3.144047,
0,
1.9251735474594193e-16
],
[
-2.87619279781196e-16,
4.697179300700377,
-0.050797808423952207
],
[
0,
0,
4.69745397
]
] | [
73,
45,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.340722 | 0 | 0.062136 | 65 | 65 | [
"O",
"Rh",
"Ta"
] |
mp-3286 | mp-3286 | Ce(AlZn)2 | # generated using pymatgen
data_Ce(AlZn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22062532
_cell_length_b 6.22062532
_cell_length_c 6.22062532
_cell_angle_alpha 140.50875452
_cell_angle_beta 140.50875452
_cell_angle_gamma 57.08163616
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ce(AlZn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20321200
_cell_length_b 4.20321200
_cell_length_c 10.92935200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.839622713757766,
0.9807739362596567,
1.690279285664628
],
[
0.6067264985402103,
2.9423218087789693,
1.690279285633617
],
[
2.108486787131539,
2.4001617461018667,
-0.34659221175206
],
[
1.3378624251664377,
1.5229339989367596,
... | [
[
3.9560708213665445,
0,
-1.4200333743198663
],
[
-0.5097216090685678,
3.923095745038626,
-1.4200333743818883
],
[
0,
0,
6.22062532
]
] | [
58,
13,
13,
30,
30
] | [
1,
1,
1
] | -0.382818 | 0 | 0 | 139 | 139 | [
"Ce",
"Al",
"Zn"
] |
mp-1112660 | mp-1112660 | Cs2NaCeBr6 | # generated using pymatgen
data_Cs2NaCeBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.27552380
_cell_length_b 8.27552380
_cell_length_c 8.27552380
_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_Cs2NaCeBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.70335799
_cell_length_b 11.70335799
_cell_length_c 11.70335799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.388937946807577,
1.6892342220215053,
4.1377619
],
[
7.166813840422731,
5.067702666064516,
12.4132857
],
[
4.777875893615154,
3.3784684440430106,
8.275523799999998
],
[
0,
0,
0
],
[
3.573932392314325,
5.081101671913591,
6.190232486304601... | [
[
7.166813840422733,
0,
4.137761899999999
],
[
2.3889379468075753,
6.756936888086021,
4.1377619
],
[
0,
0,
8.275523799999998
]
] | [
55,
55,
11,
58,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.14501 | 0.3452 | 0 | 225 | 225 | [
"Br",
"Ce",
"Cs",
"Na"
] |
mp-1186266 | mp-1186266 | Nd3Dy | # generated using pymatgen
data_Nd3Dy
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33071885
_cell_length_b 7.33071885
_cell_length_c 5.98583100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000769
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nd3Dy
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33071885
_cell_length_b 7.33071885
_cell_length_c 5.98583100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.489373250000002,
5.2860821803448435,
-1.8250440593418435
],
[
4.489373250000001,
2.125012159614655,
2.852102600237612e-7
],
[
4.489373250000002,
5.286082180344843,
1.8250454782936065
],
[
1.4964577500000005,
1.062506079807328,
5.490404336422856
],
... | [
[
5.985831,
0,
3.6652643871935e-16
],
[
2.43060062951937e-15,
6.34858826015217,
-3.6653585729189886
],
[
0,
0,
7.33071885
]
] | [
60,
60,
60,
60,
60,
60,
66,
66
] | [
1,
1,
1
] | 0.028144 | 0 | 0.028144 | 194 | 194 | [
"Dy",
"Nd"
] |
mp-1519649 | mp-1519649 | BaSrNbWO6 | # generated using pymatgen
data_BaSrNbWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87731432
_cell_length_b 5.87731432
_cell_length_c 5.87731432
_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_BaSrNbWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31177762
_cell_length_b 8.31177762
_cell_length_c 8.31177762
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.696634502382023,
1.1997017618293893,
2.9386571600000018
],
[
5.089903507146064,
3.5991052854881724,
8.815971480000002
],
[
0,
0,
0
],
[
3.3932690047640426,
2.3994035236587816,
5.877314320000002
],
[
2.5196956523705736,
3.6348228063413566,
... | [
[
5.089903507146064,
0,
2.938657160000001
],
[
1.6966345023820213,
4.798807047317563,
2.9386571600000004
],
[
0,
0,
5.87731432
]
] | [
56,
38,
41,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.883392 | 0.8734 | 0.079996 | 216 | 216 | [
"Ba",
"Nb",
"O",
"Sr",
"W"
] |
mp-1217595 | mp-1217595 | TbAlNi4 | # generated using pymatgen
data_TbAlNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04164059
_cell_length_b 5.04164059
_cell_length_c 3.85009600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000776
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbAlNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04164059
_cell_length_b 5.04164059
_cell_length_c 3.85009600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.8500960000000006,
1.4553961620923341,
2.5208204921152984
],
[
0,
0,
0
],
[
3.8500960000000015,
2.9107923241846683,
3.9423059668296584e-7
],
[
1.9250480000000008,
1.4729817139188957,
0.0000027203173375406727
],
[
1.9250480000000014,
3.629699... | [
[
3.850096,
0,
2.357503871405014e-16
],
[
1.6716252572175369e-15,
4.366188486277002,
-2.5208197036541047
],
[
0,
0,
5.04164059
]
] | [
65,
13,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.45933 | 0 | 0.061974 | 187 | 187 | [
"Al",
"Ni",
"Tb"
] |
mp-20923 | mp-20923 | EuSbPt | # generated using pymatgen
data_EuSbPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67997800
_cell_length_b 7.59028500
_cell_length_c 8.00944600
_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_EuSbPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67997800
_cell_length_b 7.59028500
_cell_length_c 8.00944600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.5099834999999997,
3.729099430215,
6.440755953670001
],
[
1.1699945,
0.066043069785,
2.4360329536700003
],
[
3.5099834999999997,
7.524241930215,
5.573413046330001
],
[
1.1699944999999998,
3.8611855697849995,
1.5686900463300004
],
[
1.16999449999... | [
[
4.679978,
0,
2.865660038890016e-16
],
[
-4.647709114933084e-16,
7.590285,
4.647709114933084e-16
],
[
0,
0,
8.009446
]
] | [
63,
63,
63,
63,
51,
51,
51,
51,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.069376 | 0 | 0 | 62 | 62 | [
"Eu",
"Pt",
"Sb"
] |
mp-1113622 | mp-1113622 | Cs2AgIrF6 | # generated using pymatgen
data_Cs2AgIrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41492363
_cell_length_b 6.41492363
_cell_length_c 6.41492363
_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_Cs2AgIrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.07207200
_cell_length_b 9.07207200
_cell_length_c 9.07207200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.8518289423056935,
1.3094408027018711,
3.207461814999999
],
[
5.555486826917085,
3.928322408105608,
9.622385444999997
],
[
3.7036578846113897,
2.618881605403739,
6.414923629999999
],
[
0,
0,
0
],
[
2.69123337258979,
4.050666081183651,
4.... | [
[
5.555486826917087,
0,
3.207461814999999
],
[
1.8518289423056946,
5.237763210807477,
3.207461814999999
],
[
0,
0,
6.41492363
]
] | [
55,
55,
47,
77,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.174359 | 1.4802 | 0.065874 | 225 | 225 | [
"Ag",
"Cs",
"F",
"Ir"
] |
mp-20206 | mp-20206 | ThIn3 | # generated using pymatgen
data_ThIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74994800
_cell_length_b 4.74994800
_cell_length_c 4.74994800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_ThIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74994800
_cell_length_b 4.74994800
_cell_length_c 4.74994800
_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
],
[
2.374974,
0,
2.374974
],
[
-1.454252153579093e-16,
2.374974,
2.374974
],
[
2.374974,
2.374974,
2.908504307158186e-16
]
] | [
[
4.749948,
0,
2.908504307158186e-16
],
[
-2.908504307158186e-16,
4.749948,
2.908504307158186e-16
],
[
0,
0,
4.749948
]
] | [
90,
49,
49,
49
] | [
1,
1,
1
] | -0.342763 | 0 | 0 | 221 | 221 | [
"Th",
"In"
] |
mp-30875 | mp-30875 | Ti2Sn | # generated using pymatgen
data_Ti2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75322646
_cell_length_b 4.75322646
_cell_length_c 5.64179400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000644
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75322646
_cell_length_b 4.75322646
_cell_length_c 5.64179400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6818451173440993e-16,
2.744276665243393,
4.231345500000001
],
[
2.3766129986591187,
1.372138332621696,
1.4104485000000009
],
[
0,
0,
0
],
[
0,
0,
2.820897
],
[
2.6818451173440993e-16,
2.744276665243393,
1.4104485000000007
],
[
2... | [
[
4.753225997318237,
0,
1.3464793388559042e-15
],
[
-2.376612998659119,
4.116414997865089,
2.910511784930752e-16
],
[
0,
0,
5.641794
]
] | [
22,
22,
22,
22,
50,
50
] | [
1,
1,
1
] | -0.333133 | 0.0452 | 0 | 194 | 194 | [
"Ti",
"Sn"
] |
mp-1187320 | mp-1187320 | Tb5Mg | # generated using pymatgen
data_Tb5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.31809284
_cell_length_b 9.31809284
_cell_length_c 5.64080700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 157.76660774
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tb5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59320400
_cell_length_b 18.28650600
_cell_length_c 5.64080700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.0052322619611167905,
5.640807,
0.02662798709229817
],
[
2.366131811679769,
1.3487153303071615e-31,
2.723606870052138
],
[
1.171568327500804,
5.640807,
5.962336468295628
],
[
1.955335783638343,
2.8204035,
0.6329869023313797
],
[
3.12026506176395... | [
[
3.525782992665363,
0,
-0.6927981514985715
],
[
9.071109499154518e-16,
5.640807,
3.4539981185789916e-16
],
[
0,
0,
9.318092840000002
]
] | [
65,
65,
65,
65,
65,
12
] | [
1,
1,
1
] | 0.038913 | 0 | 0.067352 | 38 | 38 | [
"Mg",
"Tb"
] |
mp-20309 | mp-20309 | EuPb3 | # generated using pymatgen
data_EuPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96971700
_cell_length_b 4.96971700
_cell_length_c 4.96971700
_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_EuPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96971700
_cell_length_b 4.96971700
_cell_length_c 4.96971700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | [
[
0,
0,
0
],
[
-1.5215370041795467e-16,
2.4848585,
2.4848585
],
[
2.4848585,
2.4848585,
3.0430740083590934e-16
],
[
2.4848585,
0,
2.4848585
]
] | [
[
4.969717,
0,
3.0430740083590934e-16
],
[
-3.0430740083590934e-16,
4.969717,
3.0430740083590934e-16
],
[
0,
0,
4.969717
]
] | [
63,
82,
82,
82
] | [
1,
1,
1
] | -0.36576 | 0 | 0 | 221 | 221 | [
"Eu",
"Pb"
] |
mp-29898 | mp-29898 | Tl2Au4S3 | # generated using pymatgen
data_Tl2Au4S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88507700
_cell_length_b 7.67382100
_cell_length_c 12.48051900
_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_Tl2Au4S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88507700
_cell_length_b 7.67382100
_cell_length_c 12.48051900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.6475111331279995,
5.929929830108,
6.2402595000000005
],
[
3.647511133128,
1.743891169892,
6.2402595
],
[
1.2375658668719995,
5.580801669892001,
4.175045989654128e-16
],
[
1.2375658668719998,
2.093019330108,
2.039395250384557e-16
],
[
-1.1747150... | [
[
4.885077,
0,
2.9912469558191775e-16
],
[
-4.698860162439871e-16,
7.673821,
4.698860162439871e-16
],
[
0,
0,
12.480519
]
] | [
81,
81,
81,
81,
79,
79,
79,
79,
79,
79,
79,
79,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.411098 | 1.1385 | 0 | 59 | 59 | [
"Tl",
"Au",
"S"
] |
mp-1217568 | mp-1217568 | TbDyC4 | # generated using pymatgen
data_TbDyC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67991900
_cell_length_b 4.06140061
_cell_length_c 6.61284633
_cell_angle_alpha 83.93971293
_cell_angle_beta 73.84479477
_cell_angle_gamma 63.06137279
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbDyC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24141481
_cell_length_b 3.67991900
_cell_length_c 7.23559507
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.64679328
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6389075894630944,
1.80983594232952,
4.115933477491201
],
[
0,
0,
0
],
[
1.4092963047402143,
1.4758126208131837,
1.7478287656552562
],
[
4.045377921094453,
3.2816741634133484,
5.873511155765543
],
[
3.8685188741859746,
2.143859263845856,
... | [
[
3.5346047114365544,
0,
1.0239010598937333
],
[
1.7432104674896343,
3.61967188465904,
0.595119843688492
],
[
0,
0,
6.612846051400178
]
] | [
65,
66,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.190144 | 0 | 0.049384 | 12 | 12 | [
"C",
"Dy",
"Tb"
] |
mp-20664 | mp-20664 | Mn2Sb | # generated using pymatgen
data_Mn2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92839800
_cell_length_b 3.92839800
_cell_length_c 6.42562100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_Mn2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92839800
_cell_length_b 3.92839800
_cell_length_c 6.42562100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
1.9641989999999998,
1.964199,
2.405450018238432e-16
],
[
0,
0,
0
],
[
1.964199,
0,
1.8648694291039998
],
[
-1.202725009119216e-16,
1.964199,
4.560751570896
],
[
1.964199,
0,
4.595109366382999
],
[
-1.202725009119216e-16,
1.964... | [
[
3.928398,
0,
2.405450018238432e-16
],
[
-2.405450018238432e-16,
3.928398,
2.405450018238432e-16
],
[
0,
0,
6.425621
]
] | [
25,
25,
25,
25,
51,
51
] | [
1,
1,
1
] | -0.037663 | 0 | 0.046573 | 129 | 129 | [
"Mn",
"Sb"
] |
mp-1095622 | mp-1095622 | Zr(MoO4)2 | # generated using pymatgen
data_Zr(MoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90822045
_cell_length_b 5.90822045
_cell_length_c 6.03398977
_cell_angle_alpha 88.40338677
_cell_angle_beta 88.40338677
_cell_angle_gamma 61.06527790
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Zr(MoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.17797200
_cell_length_b 6.00309600
_cell_length_c 6.03398977
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.85372250
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
5.880672057023661,
3.4703105222362285,
1.968101706473309
],
[
2.8802492497294643,
1.6996967661308486,
4.395124255864187
],
[
2.6929678122049485,
3.3372810646992557,
5.17327320680322
],
[
4.223245143276933,
0.7441243190219621,
... | [
[
5.9059266646489945,
0,
0.1646180961687479
],
[
2.8549946421041317,
5.170007288367078,
0.1646180961687479
],
[
0,
0,
6.03398977
]
] | [
40,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.452259 | 3.181 | 0.013815 | 12 | 12 | [
"Mo",
"O",
"Zr"
] |
mp-1296 | mp-1296 | ErB6 | # generated using pymatgen
data_ErB6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08649000
_cell_length_b 4.08649000
_cell_length_c 4.08649000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er... | # generated using pymatgen
data_ErB6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08649000
_cell_length_b 4.08649000
_cell_length_c 4.08649000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er... | [
[
0,
0,
0
],
[
3.2746515506400007,
2.043245,
2.0432450000000006
],
[
0.81183844936,
2.043245,
2.043245
],
[
2.043245,
2.043245,
3.2746515506400007
],
[
2.043245,
2.043245,
0.8118384493600004
],
[
2.043245,
0.8118384493600002,
... | [
[
4.08649,
0,
2.502253449123834e-16
],
[
-2.502253449123834e-16,
4.08649,
2.502253449123834e-16
],
[
0,
0,
4.08649
]
] | [
68,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.366448 | 0 | 0.064171 | 221 | 221 | [
"Er",
"B"
] |
mp-632329 | mp-632329 | C | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46468630
_cell_length_b 2.46468630
_cell_length_c 3.73812947
_cell_angle_alpha 86.54699616
_cell_angle_beta 86.54699616
_cell_angle_gamma 60.25253029
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26352000
_cell_length_b 2.47408800
_cell_length_c 3.73812947
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.99309000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | [
[
0.6109555550478355,
0.3553955674867997,
0.04969405422745086
],
[
3.0654466945675627,
1.7831839953252806,
3.9853305971557274
]
] | [
[
2.460211753127269,
0,
0.1484475906915889
],
[
1.2161904964881292,
2.1385795628120805,
0.1484475906915889
],
[
0,
0,
3.73812947
]
] | [
6,
6
] | [
1,
1,
1
] | 0.012227 | 0 | 0.012227 | 12 | 12 | [
"C"
] |
mp-1207607 | mp-1207607 | YScSi2O7 | # generated using pymatgen
data_YScSi2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54437710
_cell_length_b 5.54437710
_cell_length_c 4.74216934
_cell_angle_alpha 82.79288623
_cell_angle_beta 82.79288623
_cell_angle_gamma 104.87565439
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_YScSi2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75994800
_cell_length_b 8.78997000
_cell_length_c 4.74216934
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.87597069
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.703687050166914,
0.006089036280838337,
4.9414147099940795
],
[
4.162515838444182,
3.252480929021238,
0.6618766623944902
],
[
2.6969519961237873,
0.42139091011593366,
2.1941215766859776
],
[
1.4787276164160574,
2.7521228296381817,
4.1162302435358376
]... | [
[
4.704702088169471,
0,
-0.5949355518120067
],
[
-0.881109377219754,
5.285621771561056,
-1.4233643877727187
],
[
0,
0,
5.5443771
]
] | [
39,
21,
14,
14,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.635337 | 4.5772 | 0.007773 | 5 | 5 | [
"O",
"Sc",
"Si",
"Y"
] |
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