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-1184696 | mp-1184696 | Ho5Mg | # generated using pymatgen
data_Ho5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56370671
_cell_length_b 6.56370671
_cell_length_c 6.56370708
_cell_angle_alpha 55.44025047
_cell_angle_beta 55.44025047
_cell_angle_gamma 55.44025140
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_Ho5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10625604
_cell_length_b 6.10625604
_cell_length_c 16.60967000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.854228831519408,
2.5194743873801113,
5.1623229704744436
],
[
4.846513839702019,
0.8165969215913176,
6.122197242240808
],
[
4.342138404415355,
4.222351853168905,
7.082071514007173
],
[
2.4445699456344316,
1.6732131743517809,
1.9114584623131068
],
[
... | [
[
5.405442713789562,
0,
2.8403437022408076
],
[
1.9564780033016258,
5.0389487747602235,
2.8403437022408076
],
[
0,
0,
6.56370708
]
] | [
67,
67,
67,
67,
67,
12
] | [
1,
1,
1
] | 0.016868 | 0 | 0.04138 | 155 | 155 | [
"Ho",
"Mg"
] |
mp-1183120 | mp-1183120 | Ac2CuRu | # generated using pymatgen
data_Ac2CuRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26648322
_cell_length_b 5.26648322
_cell_length_c 5.26648322
_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_Ac2CuRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44793200
_cell_length_b 7.44793200
_cell_length_c 7.44793200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5203027523748232,
1.07501638566081,
2.63324161
],
[
4.560908257124469,
3.22504915698243,
7.8997248299999985
],
[
3.040605504749646,
2.1500327713216203,
5.266483219999999
],
[
0,
0,
0
]
] | [
[
4.56090825712447,
0,
2.6332416100000002
],
[
1.5203027523748232,
4.30006554264324,
2.63324161
],
[
0,
0,
5.266483219999999
]
] | [
89,
89,
29,
44
] | [
1,
1,
1
] | -0.043319 | 0 | 0 | 225 | 225 | [
"Ac",
"Cu",
"Ru"
] |
mp-23224 | mp-23224 | BiTe | # generated using pymatgen
data_BiTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48094954
_cell_length_b 4.48094954
_cell_length_c 24.95750000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999318
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BiTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48094954
_cell_length_b 4.48094954
_cell_length_c 24.95750000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.240475000957688,
1.293538667124234,
17.6948924575
],
[
-9.059771452274575e-16,
2.587077334248468,
7.2626075425000005
],
[
0,
0,
3.211456227500001
],
[
0,
0,
21.7460437725
],
[
-9.059771452274575e-16,
2.587077334248468,
13.31804576750000... | [
[
4.480950001915377,
0,
1.2693498267133679e-15
],
[
-2.24047500095769,
3.8806160013727014,
2.7437902556509027e-16
],
[
0,
0,
24.9575
]
] | [
83,
83,
83,
83,
83,
83,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.408135 | 0.0193 | 0.000976 | 164 | 164 | [
"Bi",
"Te"
] |
mp-1216839 | mp-1216839 | TlCrNiF6 | # generated using pymatgen
data_TlCrNiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33439854
_cell_length_b 7.33439854
_cell_length_c 7.33439854
_cell_angle_alpha 120.35222953
_cell_angle_beta 119.89192866
_cell_angle_gamma 89.78914649
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_TlCrNiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29531600
_cell_length_b 7.34637600
_cell_length_c 10.39147400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.189884161715452,
0.7917025078637103,
7.3599137676221735
],
[
4.248354360925654,
5.206998102564545,
7.257917662828732
],
[
0,
0,
0
],
[
1.0545636470569693,
2.999350305214128,
5.494805285374631
],
[
4.219119261320554,
2.999350305214128,
3... | [
[
6.329111228527169,
0,
3.6282208597016443
],
[
2.109127294113938,
5.998700610428256,
3.6552120304060893
],
[
0,
0,
7.334398540343172
]
] | [
81,
81,
24,
24,
28,
28,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.608306 | 3.2796 | 0 | 74 | 74 | [
"Cr",
"F",
"Ni",
"Tl"
] |
mp-775430 | mp-775430 | LiBi3(IO2)2 | # generated using pymatgen
data_LiBi3(IO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36508178
_cell_length_b 7.36508178
_cell_length_c 11.26355800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 134.97182033
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_LiBi3(IO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64033600
_cell_length_b 13.60751000
_cell_length_c 11.26355800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.820167999163242,
3.9532129819252586,
2.8158895000000013
],
[
-1.0334787073556077e-15,
2.8505420167929887,
8.4476685
],
[
-9.14744841285467e-16,
2.201967267785173,
2.8158895000000004
],
[
2.8201679991632433,
2.274250360891556,
11.233979896692
],
[
... | [
[
5.6403359983264885,
0,
1.5977771497161434e-15
],
[
-2.820167999163247,
6.803754998718247,
4.509811913667746e-16
],
[
0,
0,
11.263558
]
] | [
3,
3,
83,
83,
83,
83,
83,
83,
53,
53,
53,
53,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.580659 | 1.7675 | 0 | 63 | 63 | [
"Bi",
"I",
"Li",
"O"
] |
mp-570637 | mp-570637 | U3Si | # generated using pymatgen
data_U3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25477500
_cell_length_b 4.25477500
_cell_length_c 4.25477500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U3... | # generated using pymatgen
data_U3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25477500
_cell_length_b 4.25477500
_cell_length_c 4.25477500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U3... | [
[
2.1273875,
2.1273875,
2.6052982924210903e-16
],
[
2.1273875,
0,
2.1273875
],
[
-1.3026491462105452e-16,
2.1273875,
2.1273875
],
[
0,
0,
0
]
] | [
[
4.254775,
0,
2.6052982924210903e-16
],
[
-2.6052982924210903e-16,
4.254775,
2.6052982924210903e-16
],
[
0,
0,
4.254775
]
] | [
92,
92,
92,
14
] | [
1,
1,
1
] | -0.207559 | 0 | 0.018498 | 221 | 221 | [
"Si",
"U"
] |
mp-1205309 | mp-1205309 | LiB | # generated using pymatgen
data_LiB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48080169
_cell_length_b 4.48080169
_cell_length_c 4.48080169
_cell_angle_alpha 139.80533590
_cell_angle_beta 101.58603882
_cell_angle_gamma 92.02322733
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LiB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07935000
_cell_length_b 5.66484200
_cell_length_c 6.22394600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiB... | [
[
3.546962796423309,
2.0946975287573553,
3.748475035832098
],
[
2.756151854606399,
4.18939505751471,
1.4289776445802906
],
[
2.788497278240701,
1.981177490883879,
1.340576865837812
],
[
1.4135791557791035,
2.208217566630831,
5.098259381371545
]
] | [
[
2.8918491588268127,
0,
1.058113824454839
],
[
1.3102272751929924,
4.18939505751471,
0.8999207323528713
],
[
0,
0,
4.480801690401647
]
] | [
3,
3,
5,
5
] | [
1,
1,
1
] | -0.09494 | 0.3803 | 0.077403 | 74 | 74 | [
"B",
"Li"
] |
mp-1189470 | mp-1189470 | NbReSi | # generated using pymatgen
data_NbReSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58120138
_cell_length_b 7.58120138
_cell_length_c 7.58120138
_cell_angle_alpha 127.25058323
_cell_angle_beta 124.68582266
_cell_angle_gamma 79.95752684
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NbReSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73574200
_cell_length_b 7.03806600
_cell_length_c 11.61868599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2167573883764247,
2.685792673641835,
0.05915747197374833
],
[
-0.3251978671441058,
3.3339639481350374,
2.5139425117657965
],
[
0.3565446600921289,
0.2099811504808207,
4.000725996653577
],
[
1.4459440947568052,
5.809775471296052,
-1.3834523149376277
]... | [
[
6.034604768521961,
0,
-2.9922843343512198
],
[
-1.6199166475229256,
6.019756621776873,
-3.266921064944824
],
[
0,
0,
7.581201380000001
]
] | [
41,
41,
41,
41,
41,
41,
75,
75,
75,
75,
75,
75,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.488808 | 0 | 0 | 46 | 46 | [
"Nb",
"Re",
"Si"
] |
mp-6955 | mp-6955 | KGeNO | # generated using pymatgen
data_KGeNO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29117500
_cell_length_b 5.81047000
_cell_length_c 8.19225000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KGeNO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29117500
_cell_length_b 5.81047000
_cell_length_c 8.19225000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
0.12135309862499999,
0.25542245073,
5.23370902725
],
[
2.766940598625,
2.6498125492699995,
5.23370902725
],
[
2.7669405986249997,
5.555047549269999,
2.9585409727500003
],
[
0.12135309862499981,
3.1606574507299996,
2.95854097275
],
[
5.25706808595... | [
[
5.291175,
0,
3.2399102637392485e-16
],
[
-3.5578867435208606e-16,
5.81047,
3.5578867435208606e-16
],
[
0,
0,
8.19225
]
] | [
19,
19,
19,
19,
32,
32,
32,
32,
7,
7,
7,
7,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.279045 | 2.694 | 0 | 29 | 29 | [
"Ge",
"K",
"N",
"O"
] |
mp-1077045 | mp-1077045 | Ti2H | # generated using pymatgen
data_Ti2H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23703600
_cell_length_b 4.23703600
_cell_length_c 4.23703600
_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_Ti2H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23703600
_cell_length_b 4.23703600
_cell_length_c 4.23703600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | [
[
1.0592589999999997,
3.177777,
1.0592590000000002
],
[
3.177777,
1.059259,
1.0592590000000002
],
[
1.059259,
1.059259,
3.177777
],
[
3.177777,
3.177777,
3.1777770000000003
],
[
0,
0,
0
],
[
2.118518,
2.118518,
2.11851800000... | [
[
4.237036,
0,
2.594436287636052e-16
],
[
-2.594436287636052e-16,
4.237036,
2.594436287636052e-16
],
[
0,
0,
4.237036
]
] | [
22,
22,
22,
22,
1,
1
] | [
1,
1,
1
] | -0.256282 | 0 | 0.045187 | 224 | 224 | [
"H",
"Ti"
] |
mp-998610 | mp-998610 | TlAgCl3 | # generated using pymatgen
data_TlAgCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12608300
_cell_length_b 5.12608300
_cell_length_c 5.13044100
_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_TlAgCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12608300
_cell_length_b 5.12608300
_cell_length_c 5.13044100
_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,
5.126013429417
],
[
2.5630415,
2.5630415,
2.4911318015190007
],
[
-1.5694102845284155e-16,
2.5630415,
2.4805990061460004
],
[
2.5630415,
2.5630415,
5.055654561543001
],
[
2.5630415,
0,
2.4805990061460004
]
] | [
[
5.126083,
0,
3.138820569056831e-16
],
[
-3.138820569056831e-16,
5.126083,
3.138820569056831e-16
],
[
0,
0,
5.130441
]
] | [
81,
47,
17,
17,
17
] | [
1,
1,
1
] | -1.014996 | 0 | 0.015709 | 99 | 99 | [
"Ag",
"Cl",
"Tl"
] |
mp-1216619 | mp-1216619 | TlIn2GaSe4 | # generated using pymatgen
data_TlIn2GaSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71179264
_cell_length_b 6.71179264
_cell_length_c 6.71179264
_cell_angle_alpha 120.06994066
_cell_angle_beta 104.57593161
_cell_angle_gamma 104.31663797
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_TlIn2GaSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70469600
_cell_length_b 8.21111600
_cell_length_c 8.23512400
_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
],
[
4.360601120221334,
2.9073026646715108,
5.860145394422875
],
[
5.816961202261977,
5.814605329343022,
3.334096432689469
],
[
7.264842158402025,
2.907302664671511,
7.534547110579156
],
[
5.924899251636347,
0.9743534150380097,
6.... | [
[
5.808482076361381,
0,
3.348803432312562
],
[
2.912720164081287,
5.814605329343022,
1.6596947165331881
],
[
0,
0,
6.71179264
]
] | [
81,
49,
49,
31,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.735298 | 0.3958 | 0.046093 | 23 | 23 | [
"Ga",
"In",
"Se",
"Tl"
] |
mp-14241 | mp-14241 | Tl2SiSe3 | # generated using pymatgen
data_Tl2SiSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08311700
_cell_length_b 7.17421870
_cell_length_c 8.91911860
_cell_angle_alpha 89.45585583
_cell_angle_beta 112.04990987
_cell_angle_gamma 112.91172777
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Tl2SiSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08311700
_cell_length_b 7.17421870
_cell_length_c 8.91911860
_cell_angle_alpha 89.45585583
_cell_angle_beta 112.04990987
_cell_angle_gamma 112.91172777
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
6.806584257165418,
4.431756593326387,
10.014753790433693
],
[
2.744280189510339,
2.0912497377025545,
1.6316001980262644
],
[
8.538090545364192,
6.249529290600553,
5.3444336527073295
],
[
1.0127739013115653,
0.27347704042838833,
6.301920335752627
],
[... | [
[
6.565037892089891,
0,
2.6591020873807985
],
[
2.985826554585866,
6.523006331028942,
0.06813330107915949
],
[
0,
0,
8.9191186
]
] | [
81,
81,
81,
81,
14,
14,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.718494 | 1.6828 | 0 | 2 | 2 | [
"Se",
"Si",
"Tl"
] |
mp-866008 | mp-866008 | Dy2TlAg | # generated using pymatgen
data_Dy2TlAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27036524
_cell_length_b 5.27036524
_cell_length_c 5.27036524
_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_Dy2TlAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45342200
_cell_length_b 7.45342200
_cell_length_c 7.45342200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5214233950208231,
1.0758087996750836,
2.63518262
],
[
4.56427018506247,
3.2274263990252514,
7.905547860000001
],
[
0,
0,
0
],
[
3.0428467900416467,
2.151617599350168,
5.27036524
]
] | [
[
4.56427018506247,
0,
2.6351826200000006
],
[
1.5214233950208225,
4.303235198700334,
2.6351826200000006
],
[
0,
0,
5.27036524
]
] | [
66,
66,
81,
47
] | [
1,
1,
1
] | -0.343011 | 0 | 0 | 225 | 225 | [
"Dy",
"Tl",
"Ag"
] |
mp-978529 | mp-978529 | SmTmHg2 | # generated using pymatgen
data_SmTmHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29519459
_cell_length_b 5.29519459
_cell_length_c 5.29519459
_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_SmTmHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48853600
_cell_length_b 7.48853600
_cell_length_c 7.48853600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0571820219479515,
2.1617541390409962,
5.295194590000002
],
[
0,
0,
0
],
[
4.585773032921926,
3.2426312085614946,
7.942791885000001
],
[
1.5285910109739755,
1.0808770695204986,
2.647597295000001
]
] | [
[
4.585773032921926,
0,
2.647597295
],
[
1.5285910109739753,
4.3235082780819925,
2.6475972950000006
],
[
0,
0,
5.29519459
]
] | [
62,
69,
80,
80
] | [
1,
1,
1
] | -0.467399 | 0 | 0 | 225 | 225 | [
"Sm",
"Tm",
"Hg"
] |
mp-1189929 | mp-1189929 | Li2PtF6 | # generated using pymatgen
data_Li2PtF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74930900
_cell_length_b 4.73384400
_cell_length_c 10.46205334
_cell_angle_alpha 63.16877099
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2PtF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73384400
_cell_length_b 4.74930900
_cell_length_c 10.46205334
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.83122901
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.3769890354100633,
2.2909194330210005,
1.52622821916935
],
[
4.723771435775705,
4.665573933021,
3.150490432506299
],
[
2.3568512787137816,
2.4583895669789997,
7.815394396399367
],
[
0.010068878348141368,
0.083735066979,
6.191132183062417
],
[
2.... | [
[
4.733840314123846,
0,
0.005907343891289602
],
[
-2.9081130325058587e-16,
4.749309,
2.9081130325058587e-16
],
[
0,
0,
9.335715271677426
]
] | [
3,
3,
3,
3,
78,
78,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.418342 | 2.5122 | 0.001012 | 14 | 14 | [
"F",
"Li",
"Pt"
] |
mp-542879 | mp-542879 | Nd12Ni6Sn | # generated using pymatgen
data_Nd12Ni6Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.71674314
_cell_length_b 8.71674314
_cell_length_c 8.71674314
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Nd12Ni6Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.06522800
_cell_length_b 10.06522800
_cell_length_c 10.06522800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
-0.2604190899432001,
2.183112923890209,
5.858842678349955
],
[
-0.8278504921987297,
5.800104961021646,
-2.1984730318580037
],
[
6.197383450324778,
0.866026914473865,
-0.047680585947269184
],
[
2.3486904167007037,
5.800104961021646,
0.04768058460763201
... | [
[
8.218224247134545,
0,
-2.9055810479549113
],
[
-4.109112123567273,
7.117190970437989,
-2.9055810460225446
],
[
0,
0,
8.71674314
]
] | [
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
28,
28,
28,
28,
28,
28,
50
] | [
1,
1,
1
] | -0.302755 | 0 | 0 | 204 | 204 | [
"Nd",
"Ni",
"Sn"
] |
mp-1179501 | mp-1179501 | SmPdPb | # generated using pymatgen
data_SmPdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23348526
_cell_length_b 8.23348556
_cell_length_c 3.82310200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.06339619
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmPdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75284543
_cell_length_b 4.75284543
_cell_length_c 3.82310200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9115510000000018,
4.760287346241654,
-2.744843084821414
],
[
1.9115510000000009,
2.3650475641932283,
1.3656011969998152
],
[
1.911551,
0.002900220124395492,
5.502495127383135
],
[
9.093932832318083e-16,
2.3752826571629444,
4.119821852634791
],
[
... | [
[
3.823102,
0,
2.3409748135569223e-16
],
[
2.7281798496954233e-15,
7.12584797148883,
-4.108855853727468
],
[
0,
0,
8.23348556
]
] | [
62,
62,
62,
46,
46,
46,
82,
82,
82
] | [
1,
1,
1
] | -0.664805 | 0 | 0.065279 | 187 | 187 | [
"Pb",
"Pd",
"Sm"
] |
mp-1206192 | mp-1206192 | Y7(TeAu)2 | # generated using pymatgen
data_Y7(TeAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.48286101
_cell_length_b 9.48286101
_cell_length_c 9.48286101
_cell_angle_alpha 155.19653888
_cell_angle_beta 117.64502051
_cell_angle_gamma 68.17676258
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Y7(TeAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07317000
_cell_length_b 9.81838200
_cell_length_c 15.70691799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.8236887569494358,
2.4193194643347318,
5.737058641710612
],
[
4.084365849439272,
4.507529815090816,
9.874496793004166
],
[
1.603558984968666,
2.5684476122457376,
2.1905067082971597
],
[
3.771513988717671,
7.837170387765738,
11.297223761569613
],
[
... | [
[
3.9781258023529342,
0,
0.8747736473803654
],
[
1.1177061684458915,
8.325600039694454,
4.399973844812712
],
[
0,
0,
9.48286100960155
]
] | [
39,
39,
39,
39,
39,
39,
39,
52,
52,
79,
79
] | [
1,
1,
1
] | -0.850272 | 0 | 0.061461 | 44 | 44 | [
"Au",
"Te",
"Y"
] |
mp-1206861 | mp-1206861 | Ba2ScReO6 | # generated using pymatgen
data_Ba2ScReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83401985
_cell_length_b 5.83401985
_cell_length_c 5.83401985
_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_Ba2ScReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25055000
_cell_length_b 8.25055000
_cell_length_c 8.25055000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.052409396282679,
3.572592945442112,
8.751029775
],
[
1.684136465427561,
1.1908643151473686,
2.9170099250000003
],
[
3.3682729308551203,
2.3817286302947407,
5.834019849999999
],
[
0,
0,
0
],
[
2.4981739308107644,
3.612234436764737,
4.326... | [
[
5.052409396282679,
0,
2.917009925
],
[
1.6841364654275597,
4.763457260589483,
2.917009925
],
[
0,
0,
5.834019849999999
]
] | [
56,
56,
21,
75,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.053276 | 0 | 0 | 225 | 225 | [
"Ba",
"O",
"Re",
"Sc"
] |
mp-1210052 | mp-1210052 | NaBrF4 | # generated using pymatgen
data_NaBrF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84697800
_cell_length_b 5.84697800
_cell_length_c 6.71954799
_cell_angle_alpha 115.78989265
_cell_angle_beta 115.78989265
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaBrF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84697800
_cell_length_b 5.84697800
_cell_length_c 10.59410200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0088493648367476,
1.2797708985370175,
2.087844997925414
],
[
3.026548094510242,
3.839312695611053,
-0.4560129956636489
],
[
1.403101016894758,
5.119083594148071,
2.903760998776243
],
[
-0.6145977127787361,
2.5595417970740355,
-1.2719289970745855
],
... | [
[
5.264592884904461,
0,
-2.543857993028957
],
[
-1.2291954255574722,
5.119083594148071,
-2.543857994149171
],
[
0,
0,
6.719547989439892
]
] | [
11,
11,
35,
35,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.897802 | 2.9542 | 0 | 140 | 140 | [
"Br",
"F",
"Na"
] |
mp-981379 | mp-981379 | Zn3CdS4 | # generated using pymatgen
data_Zn3CdS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57221700
_cell_length_b 5.57221700
_cell_length_c 5.57221700
_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_Zn3CdS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57221700
_cell_length_b 5.57221700
_cell_length_c 5.57221700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.7059994283011168e-16,
2.7861085,
2.7861085
],
[
2.7861085,
0,
2.7861085
],
[
2.7861085,
2.7861085,
3.4119988566022335e-16
],
[
0,
0,
0
],
[
1.463899416938,
1.463899416938,
1.4638994169380002
],
[
4.108317583062,
4.108317583... | [
[
5.572217,
0,
3.4119988566022335e-16
],
[
-3.4119988566022335e-16,
5.572217,
3.4119988566022335e-16
],
[
0,
0,
5.572217
]
] | [
30,
30,
30,
48,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.002157 | 1.6798 | 0.016151 | 215 | 215 | [
"Zn",
"Cd",
"S"
] |
mp-1186381 | mp-1186381 | Pa3Al | # generated using pymatgen
data_Pa3Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52757200
_cell_length_b 4.52757200
_cell_length_c 4.52757200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_Pa3Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52757200
_cell_length_b 4.52757200
_cell_length_c 4.52757200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
-1.386169139427295e-16,
2.263786,
2.263786
],
[
2.263786,
0,
2.263786
],
[
2.263786,
2.263786,
2.77233827885459e-16
],
[
0,
0,
0
]
] | [
[
4.527572,
0,
2.77233827885459e-16
],
[
-2.77233827885459e-16,
4.527572,
2.77233827885459e-16
],
[
0,
0,
4.527572
]
] | [
91,
91,
91,
13
] | [
1,
1,
1
] | -0.093488 | 0 | 0.007604 | 221 | 221 | [
"Al",
"Pa"
] |
mp-672294 | mp-672294 | Eu(CoSi)2 | # generated using pymatgen
data_Eu(CoSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75859657
_cell_length_b 5.75859657
_cell_length_c 5.75859657
_cell_angle_alpha 140.24330714
_cell_angle_beta 140.24330714
_cell_angle_gamma 57.48405720
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Eu(CoSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91612400
_cell_length_b 3.91612400
_cell_length_c 10.09820199
_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
],
[
2.641727557827439,
0.9127955518003195,
1.5477214871404796
],
[
0.5596058737981418,
2.7383866554009586,
1.5477214868761535
],
[
1.1690949558953456,
1.333375230247835,
3.233406701079434
],
[
2.0322384757302348,
2.3178069769534435,
... | [
[
3.682788399842088,
0,
-1.3315767977273572
],
[
-0.48145496821650696,
3.651182207201279,
-1.33157679825601
],
[
0,
0,
5.75859657
]
] | [
63,
27,
27,
14,
14
] | [
1,
1,
1
] | -0.632503 | 0 | 0 | 139 | 139 | [
"Eu",
"Co",
"Si"
] |
mp-22438 | mp-22438 | Ce(SiPt)2 | # generated using pymatgen
data_Ce(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26433800
_cell_length_b 4.26433800
_cell_length_c 9.81120900
_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_Ce(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26433800
_cell_length_b 4.26433800
_cell_length_c 9.81120900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-1.3055769705456066e-16,
2.132169,
2.48969239584
],
[
2.132169,
0,
7.32151660416
],
[
2.132169,
2.132169,
4.9056045
],
[
2.132169,
0,
1.2990531276450001
],
[
0,
0,
4.9056045
],
[
-1.3055769705456066e-16,
2.132169,
8.512155... | [
[
4.264338,
0,
2.611153941091213e-16
],
[
-2.611153941091213e-16,
4.264338,
2.611153941091213e-16
],
[
0,
0,
9.811209
]
] | [
58,
58,
14,
14,
14,
14,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.093993 | 0 | 0 | 129 | 129 | [
"Ce",
"Pt",
"Si"
] |
mp-1237167 | mp-1237167 | K3AsF6 | # generated using pymatgen
data_K3AsF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84587889
_cell_length_b 8.22072122
_cell_length_c 6.80142084
_cell_angle_alpha 127.29073699
_cell_angle_beta 78.90219877
_cell_angle_gamma 107.92625535
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K3AsF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78890341
_cell_length_b 6.80142084
_cell_length_c 6.84587889
_cell_angle_alpha 101.09780123
_cell_angle_beta 100.36210794
_cell_angle_gamma 105.55746938
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-2.1484510465738438e-17,
6.502714474052213e-17,
3.4229394449999995
],
[
3.3390903702091164,
8.769249412254025e-18,
6.235323514152617
],
[
-1.0469001177851716,
3.1686514615564065,
-0.6545833936592186
],
[
0,
0,
0
],
[
5.8420402666991125,
1.396... | [
[
6.678180740418233,
0,
-1.2211107516947644
],
[
-2.093800235570343,
6.337302923112813,
-1.3091667873184372
],
[
0,
0,
6.845878889999999
]
] | [
19,
19,
19,
33,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.728665 | 4.2458 | 0.05481 | 2 | 2 | [
"As",
"F",
"K"
] |
mp-1227631 | mp-1227631 | Ca3CdO4 | # generated using pymatgen
data_Ca3CdO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41069600
_cell_length_b 3.41069600
_cell_length_c 9.60930200
_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_Ca3CdO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41069600
_cell_length_b 3.41069600
_cell_length_c 9.60930200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.705348,
1.705348,
7.2379664989500005
],
[
0,
0,
4.804651
],
[
1.705348,
1.705348,
2.37133550105
],
[
0,
0,
0
],
[
0,
0,
2.420266066834
],
[
1.705348,
1.705348,
2.0884489696323406e-16
],
[
0,
0,
7.18903593... | [
[
3.410696,
0,
2.0884489696323406e-16
],
[
-2.0884489696323406e-16,
3.410696,
2.0884489696323406e-16
],
[
0,
0,
9.609302
]
] | [
20,
20,
20,
48,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.833082 | 1.7349 | 0.002791 | 123 | 123 | [
"Ca",
"Cd",
"O"
] |
mp-553874 | mp-553874 | Ba2LaAg5S6 | # generated using pymatgen
data_Ba2LaAg5S6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39357728
_cell_length_b 7.39357728
_cell_length_c 11.34352461
_cell_angle_alpha 85.04973553
_cell_angle_beta 85.04973553
_cell_angle_gamma 33.72379229
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba2LaAg5S6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.15140599
_cell_length_b 4.28924800
_cell_length_c 11.34352461
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.17324709
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
5.621226921334767e-16,
3.5355187990526735,
7.703091221189595
],
[
2.144623998996938,
3.5113620913603363,
3.002434474555422
],
[
2.1446239989969373,
7.823609416327546e-16,
5.671762305
],
[
8.432987296548863e-17,
4.95201232683459,
-0.04961225897941797
],... | [
[
4.289247997993876,
0,
2.6264069157461965e-16
],
[
-2.144623998996938,
7.046880890413008,
-0.6379989142549823
],
[
0,
0,
11.34352461
]
] | [
56,
56,
57,
47,
47,
47,
47,
47,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.274725 | 0 | 0 | 12 | 12 | [
"Ag",
"Ba",
"La",
"S"
] |
mp-1101971 | mp-1101971 | FePS | # generated using pymatgen
data_FePS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51968200
_cell_length_b 5.55182800
_cell_length_c 5.59021824
_cell_angle_alpha 68.48780326
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe... | # generated using pymatgen
data_FePS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55182800
_cell_length_b 5.51968200
_cell_length_c 5.59021824
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.51219674
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | [
[
0.0012805662239999678,
1.4274383981018754,
1.0616151097212831
],
[
2.761121566224,
3.7376466462125784,
-0.3023573169510375
],
[
5.518401433776001,
3.7376466462125784,
2.492751803048962
],
[
2.7585604337760006,
1.4274383981018754,
3.856724229721283
],
... | [
[
5.519682,
0,
3.3798304468056307e-16
],
[
-3.1627024334217806e-16,
5.165085044314454,
-2.0358513272297545
],
[
0,
0,
5.59021824
]
] | [
26,
26,
26,
26,
15,
15,
15,
15,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.700215 | 0.5592 | 0 | 14 | 14 | [
"Fe",
"P",
"S"
] |
mp-1114630 | mp-1114630 | Rb3PrCl6 | # generated using pymatgen
data_Rb3PrCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.30814688
_cell_length_b 8.30814688
_cell_length_c 8.30814688
_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_Rb3PrCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.74949400
_cell_length_b 11.74949400
_cell_length_c 11.74949400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.398355418817475,
1.6958933803413396,
4.154073440000003
],
[
7.195066256452424,
5.087680141024017,
12.462220320000002
],
[
4.796710837634951,
3.391786760682677,
8.308146880000002
],
[
0,
0,
0
],
[
3.52125583248614,
5.195552527160769,
6.0... | [
[
7.195066256452424,
0,
4.154073440000001
],
[
2.3983554188174736,
6.783573521365356,
4.154073440000001
],
[
0,
0,
8.30814688
]
] | [
37,
37,
37,
59,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.416347 | 4.5266 | 0.077459 | 225 | 225 | [
"Cl",
"Pr",
"Rb"
] |
mp-5267 | mp-5267 | Np(Al2Cu)4 | # generated using pymatgen
data_Np(Al2Cu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73066471
_cell_length_b 6.73066471
_cell_length_c 6.73066471
_cell_angle_alpha 98.19292463
_cell_angle_beta 98.19292463
_cell_angle_gamma 135.64209990
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Np(Al2Cu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.81431000
_cell_length_b 8.81431000
_cell_length_c 5.08166000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
3.165331178986677,
4.080346920418702,
5.696769072068833
],
[
1.540333430890936,
4.080346920418701,
2.9522253613974043
],
[
5.518163483277179,
2.1523114496027773,
6.655933933537664
],
[
3.8931657351814373,
2.1523114496027773,
... | [
[
4.705664608997074,
0,
1.918329723107276
],
[
2.352832305171041,
6.232658370021478,
0.9591648618277919
],
[
0,
0,
6.73066471
]
] | [
93,
13,
13,
13,
13,
13,
13,
13,
13,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.223242 | 0 | 0 | 139 | 139 | [
"Al",
"Cu",
"Np"
] |
mp-1214661 | mp-1214661 | Ba2HoCoCu2O7 | # generated using pymatgen
data_Ba2HoCoCu2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84925100
_cell_length_b 3.91324600
_cell_length_c 11.82159700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ba2HoCoCu2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84925100
_cell_length_b 3.91324600
_cell_length_c 11.82159700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.9246254999999999,
1.956623,
2.1793705149350004
],
[
1.9246254999999999,
1.956623,
9.642226485065
],
[
1.9246254999999999,
1.956623,
5.9107985
],
[
0,
0,
0
],
[
0,
0,
4.249284863247
],
[
0,
0,
7.572312136753001
],
[
... | [
[
3.849251,
0,
2.3569864581323746e-16
],
[
-2.3961720940880914e-16,
3.913246,
2.3961720940880914e-16
],
[
0,
0,
11.821597
]
] | [
56,
56,
67,
27,
29,
29,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.230772 | 0 | 0.038593 | 47 | 47 | [
"Ba",
"Co",
"Cu",
"Ho",
"O"
] |
mp-613989 | mp-613989 | Pu | # generated using pymatgen
data_Pu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55493400
_cell_length_b 6.01329136
_cell_length_c 10.95229690
_cell_angle_alpha 101.92945780
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu... | # generated using pymatgen
data_Pu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01329136
_cell_length_b 4.55493400
_cell_length_c 10.95229690
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.92945780
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu... | [
[
3.4162005000000004,
2.0611507640284565,
5.442594453634334
],
[
3.4162005,
3.9153521825084026,
8.404669531392845
],
[
1.1387335,
0.10844910551515861,
6.748838360766293
],
[
1.1387334999999998,
3.822270573526939,
4.26671155941253
],
[
1.1387335,
... | [
[
4.554934,
0,
2.7890926717137254e-16
],
[
-3.6025565545362273e-16,
5.883421337555395,
-1.2429908869531356
],
[
0,
0,
10.9522969
]
] | [
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94
] | [
1,
1,
1
] | 0.008192 | 0 | 0.008192 | 11 | 11 | [
"Pu"
] |
mp-21893 | mp-21893 | MnTe2 | # generated using pymatgen
data_MnTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69324900
_cell_length_b 6.69324900
_cell_length_c 6.69324900
_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_MnTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69324900
_cell_length_b 6.69324900
_cell_length_c 6.69324900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
0,
0,
0
],
[
3.3466245,
0,
3.3466245
],
[
3.3466245,
3.3466245,
4.098432981873111e-16
],
[
-2.0492164909365555e-16,
3.3466245,
3.3466245
],
[
2.44752036183,
2.44752036183,
2.44752036183
],
[
0.8991041381699998,
4.2457286381699... | [
[
6.693249,
0,
4.098432981873111e-16
],
[
-4.098432981873111e-16,
6.693249,
4.098432981873111e-16
],
[
0,
0,
6.693249
]
] | [
25,
25,
25,
25,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.404525 | 0 | 0 | 205 | 205 | [
"Mn",
"Te"
] |
mp-1187770 | mp-1187770 | Y2TlIn | # generated using pymatgen
data_Y2TlIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36021023
_cell_length_b 5.36021023
_cell_length_c 5.36021023
_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_Y2TlIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58048200
_cell_length_b 7.58048200
_cell_length_c 7.58048200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5473594096017427,
1.0941483314622042,
2.6801051149999995
],
[
4.642078228805229,
3.282444994386614,
8.040315345
],
[
0,
0,
0
],
[
3.0947188192034853,
2.188296662924409,
5.36021023
]
] | [
[
4.642078228805229,
0,
2.6801051149999995
],
[
1.5473594096017427,
4.376593325848819,
2.680105115
],
[
0,
0,
5.36021023
]
] | [
39,
39,
81,
49
] | [
1,
1,
1
] | -0.43063 | 0 | 0.000065 | 225 | 225 | [
"In",
"Tl",
"Y"
] |
mp-1213845 | mp-1213845 | CoCu2GeSe4 | # generated using pymatgen
data_CoCu2GeSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52053100
_cell_length_b 6.79781500
_cell_length_c 7.85357600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CoCu2GeSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52053100
_cell_length_b 6.79781500
_cell_length_c 7.85357600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.298273675199,
2.30481277138,
3.4309009410744447e-16
],
[
0.038008175198999725,
4.49300222862,
3.9267880000000006
],
[
3.3444585962719997,
5.61310539743,
1.9577394252800007
],
[
0.08419309627199993,
1.18470960257,
1.9690485747200002
],
[
0.08419... | [
[
6.520531,
0,
3.992673708945545e-16
],
[
-4.1624611904729324e-16,
6.797815,
4.1624611904729324e-16
],
[
0,
0,
7.853576
]
] | [
27,
27,
29,
29,
29,
29,
32,
32,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.429446 | 0 | 0.060431 | 31 | 31 | [
"Co",
"Cu",
"Ge",
"Se"
] |
mp-1178120 | mp-1178120 | LaTiNO2 | # generated using pymatgen
data_LaTiNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88060500
_cell_length_b 5.64129800
_cell_length_c 5.69048600
_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_LaTiNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88060500
_cell_length_b 5.64129800
_cell_length_c 5.69048600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-8.635746923420456e-17,
1.4103245,
1.333161369594
],
[
-2.590724077026137e-16,
4.2309735,
4.3573246304060005
],
[
1.9403025,
1.4103245,
4.15872097852
],
[
1.9403024999999998,
4.2309735,
1.5317650214800003
],
[
1.9403025,
0,
2.845243
],
... | [
[
3.880605,
0,
2.3761852460026073e-16
],
[
-3.4542987693681824e-16,
5.641298,
3.4542987693681824e-16
],
[
0,
0,
5.690486
]
] | [
57,
57,
22,
22,
7,
7,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.003807 | 0.7557 | 0.075601 | 51 | 51 | [
"La",
"N",
"O",
"Ti"
] |
mp-30727 | mp-30727 | MgCdAg2 | # generated using pymatgen
data_MgCdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75847367
_cell_length_b 4.75847367
_cell_length_c 4.75847367
_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_MgCdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72949800
_cell_length_b 6.72949800
_cell_length_c 6.72949800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7473060543062466,
1.9426387409948032,
4.758473669999999
],
[
0,
0,
0
],
[
4.12095908145937,
2.9139581114922057,
7.137710504999999
],
[
1.3736530271531227,
0.9713193704974011,
2.3792368349999995
]
] | [
[
4.120959081459369,
0,
2.3792368350000004
],
[
1.373653027153123,
3.885277481989608,
2.3792368350000004
],
[
0,
0,
4.758473669999999
]
] | [
12,
48,
47,
47
] | [
1,
1,
1
] | -0.165586 | 0 | 0 | 225 | 225 | [
"Mg",
"Cd",
"Ag"
] |
mp-1114649 | mp-1114649 | Rb2InGaBr6 | # generated using pymatgen
data_Rb2InGaBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03751732
_cell_length_b 8.03751732
_cell_length_c 8.03751732
_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_Rb2InGaBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.36676600
_cell_length_b 11.36676600
_cell_length_c 11.36676600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.3202313941591393,
1.640651352731844,
4.01875866
],
[
6.960694182477418,
4.921954058195534,
12.05627598
],
[
4.640462788318279,
3.2813027054636903,
8.03751732
],
[
0,
0,
0
],
[
3.5259581999850904,
4.857450209611529,
6.107138747738281
]... | [
[
6.960694182477418,
0,
4.0187586600000005
],
[
2.3202313941591397,
6.562605410927379,
4.0187586600000005
],
[
0,
0,
8.03751732
]
] | [
37,
37,
49,
31,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.48994 | 1.1626 | 0.050291 | 225 | 225 | [
"Br",
"Ga",
"In",
"Rb"
] |
mp-1208162 | mp-1208162 | Tl2GeF6 | # generated using pymatgen
data_Tl2GeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96381946
_cell_length_b 5.96381946
_cell_length_c 5.01788800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999401
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tl2GeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96381946
_cell_length_b 5.96381946
_cell_length_c 5.01788800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.4262942126080014,
3.44321297845892,
-3.5997145560781337e-7
],
[
1.5915937873920007,
1.7216064892294605,
2.9819095500142723
],
[
0,
0,
0
],
[
3.9782719283840007,
0.7617953770256334,
1.319468138695365
],
[
1.0396160716160017,
4.40302409066274... | [
[
5.017888,
0,
3.072570238839957e-16
],
[
1.977386614960028e-15,
5.164819467688379,
-2.981910269957184
],
[
0,
0,
5.96381946
]
] | [
81,
81,
32,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.548083 | 4.8418 | 0 | 164 | 164 | [
"F",
"Ge",
"Tl"
] |
mp-1105138 | mp-1105138 | SrFe4(CuO4)3 | # generated using pymatgen
data_SrFe4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47676834
_cell_length_b 6.47721231
_cell_length_c 6.45692550
_cell_angle_alpha 70.59118368
_cell_angle_beta 70.58359459
_cell_angle_gamma 109.52676046
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_SrFe4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47316439
_cell_length_b 7.47316439
_cell_length_c 7.47316439
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
1.0988388735470835e-9,
0.000010580483148894545,
3.2386126303587535
],
[
-1.5222193301344977,
2.6451260773891487,
-1.0833515795592386
],
[
1.522774839221535,
2.6451154969059996,
1.0824291328752873
],
[
0.0005463724562673042,
5.290... | [
[
6.089988340909743,
0,
-2.145676797687302
],
[
-3.044444751356176,
5.290241574295148,
-2.1666945343758126
],
[
0,
0,
6.47721231
]
] | [
38,
26,
26,
26,
26,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.511503 | 0 | 0 | 204 | 204 | [
"Cu",
"Fe",
"O",
"Sr"
] |
mp-27734 | mp-27734 | CrBr3 | # generated using pymatgen
data_CrBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77674707
_cell_length_b 7.77674707
_cell_length_c 7.77674735
_cell_angle_alpha 48.96870607
_cell_angle_beta 48.96870607
_cell_angle_gamma 48.96870931
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CrBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44606386
_cell_length_b 6.44606386
_cell_length_c 20.48523742
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.460086084204494,
3.5901875042752445,
3.563752565921496
],
[
2.7312062056073994,
1.7958585706802654,
9.556069455192947
],
[
5.513867649628808,
5.0096260868690194,
5.646963441745583
],
[
3.0191004892781184,
3.077031964483857,
3.9321623998727833
],
[
... | [
[
5.866398017453875,
0,
2.671537335557222
],
[
2.324894272358018,
5.386046074955509,
2.671537335557222
],
[
0,
0,
7.77674735
]
] | [
24,
24,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.217388 | 1.2905 | 0 | 148 | 148 | [
"Cr",
"Br"
] |
mp-1227971 | mp-1227971 | BaCdSn | # generated using pymatgen
data_BaCdSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66146497
_cell_length_b 6.66146497
_cell_length_c 8.53825096
_cell_angle_alpha 50.15967840
_cell_angle_beta 50.15967840
_cell_angle_gamma 46.68657286
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaCdSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.23647790
_cell_length_b 5.27906800
_cell_length_c 8.53825096
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.26743271
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1203035659428373,
1.2639849079808634,
6.094036913793574
],
[
4.087744861507815,
4.850167821802591,
3.851581610233199
],
[
1.7261080269750229,
2.4578160275401917,
2.6623445120994336
],
[
5.48194040047563,
3.6563367022432645,
7.283274011927339
],
[
... | [
[
4.847214807938867,
0,
2.0911880679310366
],
[
2.360833619511785,
6.114152729783455,
1.1910988894300583
],
[
0,
0,
6.663331566665679
]
] | [
56,
56,
48,
48,
50,
50
] | [
1,
1,
1
] | -0.528148 | 0 | 0 | 12 | 12 | [
"Ba",
"Cd",
"Sn"
] |
mp-756828 | mp-756828 | Mn6O5F7 | # generated using pymatgen
data_Mn6O5F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73081100
_cell_length_b 5.72699204
_cell_length_c 7.87890331
_cell_angle_alpha 86.53429477
_cell_angle_beta 88.82132844
_cell_angle_gamma 88.81586131
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn6O5F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73081100
_cell_length_b 5.72699204
_cell_length_c 7.87890331
_cell_angle_alpha 86.53429477
_cell_angle_beta 88.82132844
_cell_angle_gamma 88.81586131
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.483364800668154,
2.916621070948115,
0.3150283766995061
],
[
2.69698341230035,
4.726682373982089,
5.53416085743569
],
[
2.3274671208435267,
0.9635995776604005,
2.737478074340329
],
[
4.63412140379105,
1.90111390731704,
5.588281817560993
],
[
4.7... | [
[
4.729810007944311,
0,
0.09731395825280478
],
[
0.11125406045076654,
5.715435583646116,
0.346202902137405
],
[
0,
0,
7.87890331
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.41294 | 0 | 0.071011 | 1 | 1 | [
"F",
"Mn",
"O"
] |
mp-1112991 | mp-1112991 | Cs3InCl6 | # generated using pymatgen
data_Cs3InCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.22435473
_cell_length_b 8.22435473
_cell_length_c 8.22435473
_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_Cs3InCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.63099400
_cell_length_b 11.63099400
_cell_length_c 11.63099400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.374166708638238,
1.6787893793454403,
4.112177365000001
],
[
7.1225001259147085,
5.036368138036328,
12.336532094999999
],
[
4.7483334172764735,
3.357578758690883,
8.22435473
],
[
0,
0,
0
],
[
3.4148779370363895,
5.243369583667138,
5.9147... | [
[
7.1225001259147085,
0,
4.112177364999999
],
[
2.374166708638235,
6.715157517381773,
4.112177364999999
],
[
0,
0,
8.22435473
]
] | [
55,
55,
55,
49,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.014011 | 3.7216 | 0.020727 | 225 | 225 | [
"Cl",
"Cs",
"In"
] |
mp-560157 | mp-560157 | LiMgVO4 | # generated using pymatgen
data_LiMgVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21028392
_cell_length_b 5.21028392
_cell_length_c 6.32334000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 113.49501365
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiMgVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71390600
_cell_length_b 8.71432799
_cell_length_c 6.32334000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.8914950626477283,
4.000881254672881,
1.5808350000000002
],
[
4.024598961914886,
0.7774428959555464,
4.742505
],
[
1.5665519496335787,
2.389162075314213,
3.1616700000000004
],
[
1.5665519496335787,
2.389162075314213,
6.32334
],
[
4.147676940409... | [
[
5.21028392,
0,
3.1903787626384623e-16
],
[
-2.0771800207328432,
4.778324150628427,
3.1903787626384623e-16
],
[
0,
0,
6.32334
]
] | [
3,
3,
12,
12,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.663369 | 3.5073 | 0 | 63 | 63 | [
"Li",
"Mg",
"O",
"V"
] |
mp-1184099 | mp-1184099 | Er2PdPt | # generated using pymatgen
data_Er2PdPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89943824
_cell_length_b 4.89943824
_cell_length_c 4.89943824
_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_Er2PdPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92885201
_cell_length_b 6.92885201
_cell_length_c 6.92885201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.243037980112919,
3.000280928569917,
7.349157359999999
],
[
1.4143459933709728,
1.0000936428566385,
2.4497191199999997
],
[
2.828691986741946,
2.0001872857132783,
4.899438239999999
],
[
0,
0,
0
]
] | [
[
4.24303798011292,
0,
2.4497191199999997
],
[
1.414345993370972,
4.000374571426556,
2.4497191199999993
],
[
0,
0,
4.899438239999999
]
] | [
68,
68,
46,
78
] | [
1,
1,
1
] | -1.105742 | 0 | 0.014415 | 225 | 225 | [
"Er",
"Pd",
"Pt"
] |
mp-1111486 | mp-1111486 | Rb2GdAgCl6 | # generated using pymatgen
data_Rb2GdAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65137762
_cell_length_b 7.65137762
_cell_length_c 7.65137762
_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_Rb2GdAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.82068200
_cell_length_b 10.82068200
_cell_length_c 10.82068200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.208762464289237,
1.5618309165292321,
3.825688809999999
],
[
6.626287392867717,
4.6854927495876915,
11.477066429999999
],
[
0,
0,
0
],
[
4.4175249285784775,
3.1236618330584616,
7.651377619999999
],
[
3.2966221532009747,
4.708857740098969,
... | [
[
6.6262873928677175,
0,
3.825688809999999
],
[
2.2087624642892387,
6.2473236661169205,
3.8256888100000004
],
[
0,
0,
7.651377619999999
]
] | [
37,
37,
64,
47,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.173794 | 2.1229 | 0.012925 | 225 | 225 | [
"Ag",
"Cl",
"Gd",
"Rb"
] |
mp-2 | mp-2 | Pd | # generated using pymatgen
data_Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.79806820
_cell_length_b 2.79806820
_cell_length_c 2.79806820
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pd
_... | # generated using pymatgen
data_Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95706600
_cell_length_b 3.95706600
_cell_length_c 3.95706600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pd
_... | [
[
0,
0,
0
]
] | [
[
2.4231981427213976,
0,
1.3990340999999997
],
[
0.8077327142404651,
2.2846131185025964,
1.3990341
],
[
0,
0,
2.7980681999999995
]
] | [
46
] | [
1,
1,
1
] | 0 | 0 | 0 | 225 | 225 | [
"Pd"
] |
mp-753735 | mp-753735 | Li5Mn5O9F | # generated using pymatgen
data_Li5Mn5O9F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22176400
_cell_length_b 5.36142362
_cell_length_c 7.89258725
_cell_angle_alpha 105.69453421
_cell_angle_beta 104.52692025
_cell_angle_gamma 101.63819767
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li5Mn5O9F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22176400
_cell_length_b 5.36142362
_cell_length_c 7.89258725
_cell_angle_alpha 105.69453421
_cell_angle_beta 104.52692025
_cell_angle_gamma 101.63819767
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.8845183861292396,
2.074832366210921,
5.6523422377543975
],
[
0.26005043793866905,
0.9916563596106114,
5.09271737566921
],
[
1.0608651635736615,
4.818929634596952,
1.753610963014984
],
[
3.356558696068598,
3.9529787686273217,
0.09090900761182374
],
... | [
[
5.054823647375998,
0,
-1.3098004296931705
],
[
-1.4930877882228903,
4.940865248053668,
-1.4503112391239141
],
[
0,
0,
7.89258725
]
] | [
3,
3,
3,
3,
3,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9
] | [
1,
1,
1
] | -2.190145 | 0.7271 | 0.052265 | 1 | 1 | [
"F",
"Li",
"Mn",
"O"
] |
mp-1080384 | mp-1080384 | DyInCu4 | # generated using pymatgen
data_DyInCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11832314
_cell_length_b 5.11832314
_cell_length_c 5.11832314
_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_DyInCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23840200
_cell_length_b 7.23840200
_cell_length_c 7.23840200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
4.432597864017736,
3.134320007919947,
7.677484710000001
],
[
2.9550622876132477,
3.6530625065107305,
5.118323140000001
],
[
2.2180143473822427,
1.5683761201230468,
3.8417186599059114
],
[
2.2180143473822427,
1.5683761201230468,
... | [
[
4.432597864017736,
0,
2.5591615700000006
],
[
1.4775326213392455,
4.179093343893263,
2.5591615700000006
],
[
0,
0,
5.11832314
]
] | [
66,
49,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.276046 | 0 | 0 | 216 | 216 | [
"Cu",
"Dy",
"In"
] |
mp-1214695 | mp-1214695 | Ba2VCu2F12 | # generated using pymatgen
data_Ba2VCu2F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41623000
_cell_length_b 7.08821821
_cell_length_c 7.41427298
_cell_angle_alpha 66.58859144
_cell_angle_beta 70.21195331
_cell_angle_gamma 71.68497283
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ba2VCu2F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41623000
_cell_length_b 7.08821821
_cell_length_c 7.41427298
_cell_angle_alpha 66.58859144
_cell_angle_beta 70.21195331
_cell_angle_gamma 71.68497283
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.2065040355469057,
5.03856190129364,
4.725149158665708
],
[
4.243806012685061,
1.3236603365921356,
7.339109269684989
],
[
0.6769503759865099,
3.1811111189428876,
1.4081830795509325
],
[
2.586555718594144,
1.3752706833858648,
3.9050210684543765
],
[
... | [
[
5.096409296258947,
0,
1.8336192892488323
],
[
1.3539007519730197,
6.362222237885775,
2.816366159101865
],
[
0,
0,
7.41427298
]
] | [
56,
56,
23,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.037714 | 0.7368 | 0 | 2 | 2 | [
"Ba",
"Cu",
"F",
"V"
] |
mp-1069707 | mp-1069707 | EuSi3Ir | # generated using pymatgen
data_EuSi3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81849381
_cell_length_b 5.81849381
_cell_length_c 5.81849381
_cell_angle_alpha 137.09976780
_cell_angle_beta 137.09976780
_cell_angle_gamma 62.28458223
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_EuSi3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25554200
_cell_length_b 4.25554200
_cell_length_c 9.95992999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.0028770858230020672,
0.0033615308669652944,
0.007322597505222393
],
[
1.3893075662179948,
1.6232398179478513,
3.5359877126498827
],
[
0.5784576085270206,
2.9897118986371916,
1.4722578693739803
],
[
2.8645734364591053,
1.0330583090182777,
1.472257869681... | [
[
3.9607874361987125,
0,
-1.5562135388996832
],
[
-0.6114442196654556,
3.9133071792378287,
-1.5562135395142946
],
[
0,
0,
5.81849381
]
] | [
63,
14,
14,
14,
77
] | [
1,
1,
1
] | -0.720155 | 0 | 0 | 107 | 107 | [
"Eu",
"Ir",
"Si"
] |
mp-18500 | mp-18500 | K3Sn4Au | # generated using pymatgen
data_K3Sn4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66675800
_cell_length_b 6.94496700
_cell_length_c 12.88316500
_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_K3Sn4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66675800
_cell_length_b 6.94496700
_cell_length_c 12.88316500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7214443164219997,
0,
2.2787274351556557e-16
],
[
2.9453136835779996,
3.4724835,
6.4415825
],
[
5.520182292127999,
3.4724835,
9.62181754658
],
[
5.520182292127999,
3.4724835,
3.2613474534200004
],
[
1.146575707872,
0,
9.70292995342
],
... | [
[
6.666758,
0,
4.082211922695005e-16
],
[
-4.252565803366998e-16,
6.944967,
4.252565803366998e-16
],
[
0,
0,
12.883165
]
] | [
19,
19,
19,
19,
19,
19,
50,
50,
50,
50,
50,
50,
50,
50,
79,
79
] | [
1,
1,
1
] | -0.343943 | 0.6134 | 0 | 59 | 59 | [
"Au",
"K",
"Sn"
] |
mp-1069594 | mp-1069594 | LaSi3Ru | # generated using pymatgen
data_LaSi3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82770775
_cell_length_b 5.82770775
_cell_length_c 5.82770775
_cell_angle_alpha 137.07028324
_cell_angle_beta 137.07028324
_cell_angle_gamma 62.32992944
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LaSi3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26507200
_cell_length_b 4.26507200
_cell_length_c 9.97331600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.0006375597245534265,
0.0007450905489798167,
0.0016214553743147033
],
[
1.3962927081244783,
1.6317914390870554,
3.551081143481397
],
[
0.569822191223231,
2.9852837150717377,
1.4491838479827392
],
[
2.8612893558984758,
1.0245191124932738,
1.4491838482831... | [
[
3.9692559135000516,
0,
-1.5607199225555906
],
[
-0.613678415850438,
3.921529205156929,
-1.560719923156498
],
[
0,
0,
5.82770775
]
] | [
57,
14,
14,
14,
44
] | [
1,
1,
1
] | -0.677742 | 0 | 0 | 107 | 107 | [
"La",
"Ru",
"Si"
] |
mp-974620 | mp-974620 | Rb | # generated using pymatgen
data_Rb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.00476100
_cell_length_b 9.00476100
_cell_length_c 9.00476100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb
_... | # generated using pymatgen
data_Rb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.00476100
_cell_length_b 9.00476100
_cell_length_c 9.00476100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb
_... | [
[
0,
0,
0
],
[
4.5023805,
2.25119025,
4.1353694009013453e-16
],
[
4.5023805,
6.75357075,
6.892282334835575e-16
],
[
-2.75691293393423e-16,
4.5023805,
2.2511902500000005
],
[
2.25119025,
0,
4.5023805
],
[
6.75357075,
0,
4.502... | [
[
9.004761,
0,
5.51382586786846e-16
],
[
-5.51382586786846e-16,
9.004761,
5.51382586786846e-16
],
[
0,
0,
9.004761
]
] | [
37,
37,
37,
37,
37,
37,
37,
37
] | [
1,
1,
1
] | 0.036397 | 0 | 0.036397 | 223 | 223 | [
"Rb"
] |
mp-1014227 | mp-1014227 | Ti2ZnN | # generated using pymatgen
data_Ti2ZnN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.35318742
_cell_length_b 8.35318742
_cell_length_c 4.19393400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 159.40183230
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti2ZnN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98687400
_cell_length_b 16.43720000
_cell_length_c 4.19393400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3166776908906437,
1.0484834999999997,
4.395825276558918
],
[
0.6220714872875917,
3.1454505,
3.4233494459679426
],
[
1.801168187552974,
1.0484834999999997,
1.5589018542411406
],
[
1.137580990625261,
3.1454505,
6.26027286828572
],
[
2.81732300088... | [
[
2.9387491781782336,
0,
-0.534012697473139
],
[
1.6056764437765495e-15,
4.193934,
2.5680439244676274e-16
],
[
0,
0,
8.35318742
]
] | [
22,
22,
22,
22,
30,
30,
7,
7
] | [
1,
1,
1
] | -1.15333 | 0 | 0 | 63 | 63 | [
"Ti",
"Zn",
"N"
] |
mp-1080135 | mp-1080135 | SrZnAsF | # generated using pymatgen
data_SrZnAsF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15393700
_cell_length_b 4.15393700
_cell_length_c 9.17486800
_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_SrZnAsF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15393700
_cell_length_b 4.15393700
_cell_length_c 9.17486800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.2717764127274398e-16,
2.0769685,
7.7636815529200005
],
[
2.0769685,
0,
1.4111864470800002
],
[
2.0769685,
2.0769685,
4.587434
],
[
0,
0,
4.587434
],
[
-1.2717764127274398e-16,
2.0769685,
3.024853056052
],
[
2.0769685,
0,
... | [
[
4.153937,
0,
2.5435528254548796e-16
],
[
-2.5435528254548796e-16,
4.153937,
2.5435528254548796e-16
],
[
0,
0,
9.174868
]
] | [
38,
38,
30,
30,
33,
33,
9,
9
] | [
1,
1,
1
] | -2.007833 | 0.6936 | 0 | 129 | 129 | [
"As",
"F",
"Sr",
"Zn"
] |
mp-1094906 | mp-1094906 | Ca5Mg | # generated using pymatgen
data_Ca5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.00790783
_cell_length_b 10.00790783
_cell_length_c 6.14665500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 157.90106394
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83616000
_cell_length_b 19.64476401
_cell_length_c 6.14665500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.0029216753566805144,
6.146655,
0.014961738527006115
],
[
1.238010986800752,
6.146655,
6.339786053136689
],
[
2.5225541717113042,
5.104619006362191e-32,
2.909953099024986
],
[
0.45628210670189306,
3.0733274999999995,
2.3365855208926334
],
[
1.63... | [
[
3.765045562731706,
0,
-0.7352247746848012
],
[
9.884575125248146e-16,
6.146655,
3.763740685606537e-16
],
[
0,
0,
10.00790783
]
] | [
20,
20,
20,
20,
20,
12
] | [
1,
1,
1
] | 0.014616 | 0 | 0.041136 | 38 | 38 | [
"Ca",
"Mg"
] |
mp-1218620 | mp-1218620 | SrCdPb | # generated using pymatgen
data_SrCdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58011359
_cell_length_b 6.58011359
_cell_length_c 8.20520760
_cell_angle_alpha 52.13059292
_cell_angle_beta 52.13059292
_cell_angle_gamma 46.63188823
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrCdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.08551400
_cell_length_b 5.20883200
_cell_length_c 8.20520760
_cell_angle_alpha 90.00000000
_cell_angle_beta 131.94770693
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8257929675317284,
1.762355101981483,
6.66816894828225
],
[
4.149793845083752,
4.255301905986323,
3.552830609906247
],
[
5.597678333631265,
4.255368100213409,
6.804589252903602
],
[
1.3779084789842158,
1.7622889077543955,
3.416410305284894
],
[
... | [
[
4.793859062664764,
0,
2.037362532230623
],
[
2.1817277499507157,
6.017657007967804,
1.5250452507560766
],
[
0,
0,
6.658591775201795
]
] | [
38,
38,
48,
48,
82,
82
] | [
1,
1,
1
] | -0.408281 | 0 | 0 | 12 | 12 | [
"Cd",
"Pb",
"Sr"
] |
mp-5700 | mp-5700 | Sr2Cu3O5 | # generated using pymatgen
data_Sr2Cu3O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.71127652
_cell_length_b 9.71127652
_cell_length_c 9.71127652
_cell_angle_alpha 159.47831921
_cell_angle_beta 156.52183076
_cell_angle_gamma 31.37791700
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sr2Cu3O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45973400
_cell_length_b 3.95162000
_cell_length_c 18.69894400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9741374703734669,
2.342065798889115,
1.1940630208223781
],
[
1.284725094726557,
1.5241647304148598,
7.096954282498788
],
[
0,
0,
0
],
[
0.6910809132802407,
0.8198805785052592,
3.817602432761131
],
[
2.5677816518197822,
3.0463499507987146,
... | [
[
3.4044025191785887,
0,
-0.6162814603359331
],
[
-0.14553995407856538,
3.866230529303974,
-0.8039777563429037
],
[
0,
0,
9.711276520000002
]
] | [
38,
38,
29,
29,
29,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.787776 | 0 | 0.063033 | 71 | 71 | [
"Cu",
"O",
"Sr"
] |
mp-643364 | mp-643364 | HPbClO | # generated using pymatgen
data_HPbClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84569274
_cell_length_b 5.84569274
_cell_length_c 7.39462902
_cell_angle_alpha 64.67693550
_cell_angle_beta 64.67693550
_cell_angle_gamma 40.60624488
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HPbClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.96500001
_cell_length_b 4.05675600
_cell_length_c 7.39462902
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.13293514
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9899895504464342,
1.9347490091388782,
3.8294127504562305
],
[
4.377406394857295,
3.285935162280653,
6.692958937768543
],
[
1.9953684219707228,
4.653075726250286,
7.606392564994082
],
[
3.3720275233330064,
0.5676084451692452,
2.9159791232306906
],
[... | [
[
3.8925568520417118,
0,
1.1424843213647913
],
[
1.4748390932620168,
5.220684171419531,
2.1774825009088663
],
[
0,
0,
7.202404865951116
]
] | [
1,
1,
82,
82,
17,
17,
8,
8
] | [
1,
1,
1
] | -1.468717 | 3.122 | 0 | 12 | 12 | [
"Cl",
"H",
"O",
"Pb"
] |
mp-1186067 | mp-1186067 | Na3Pd | # generated using pymatgen
data_Na3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37990787
_cell_length_b 5.37990787
_cell_length_c 5.37990787
_cell_angle_alpha 127.59852371
_cell_angle_beta 127.59852371
_cell_angle_gamma 77.27631232
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75064600
_cell_length_b 4.75064600
_cell_length_c 8.40454400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
2.9388653884926295,
1.0339207100942063,
0.5924610060241197
],
[
0.2915364376522073,
3.1017621302826184,
0.5924610062369129
],
[
1.6152009130724179,
2.067841420188412,
-2.097492928869484
],
[
0,
0,
0
]
] | [
[
4.262529863912841,
0,
-2.0974929290822777
],
[
-1.0321280377680038,
4.135682840376824,
-2.0974929286566906
],
[
0,
0,
5.37990787
]
] | [
11,
11,
11,
46
] | [
1,
1,
1
] | -0.016498 | 0 | 0.005685 | 139 | 139 | [
"Na",
"Pd"
] |
mp-1078331 | mp-1078331 | Sb2Te3 | # generated using pymatgen
data_Sb2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.32910716
_cell_length_b 8.32910716
_cell_length_c 9.88988087
_cell_angle_alpha 85.06267453
_cell_angle_beta 85.06267453
_cell_angle_gamma 29.95593975
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sb2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.09225599
_cell_length_b 4.30527600
_cell_length_c 9.88988087
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.11142348
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-5.745801263252905e-16,
0.4134169688171829,
7.784818425913727
],
[
2.1526379990466213,
7.6007141678707795,
1.3882097034259278
],
[
2.1526379990466222,
4.228832605158411,
7.594009409460755
],
[
-1.4160553826550116e-15,
3.785298531529552,
1.579018719878899... | [
[
4.305275998093246,
0,
2.63622123525541e-16
],
[
-2.152637999046625,
8.014131136687965,
-0.7168527406603472
],
[
0,
0,
9.88988087
]
] | [
51,
51,
51,
51,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.327839 | 0.0677 | 0.055364 | 12 | 12 | [
"Sb",
"Te"
] |
mp-9076 | mp-9076 | NaTmS2 | # generated using pymatgen
data_NaTmS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04973595
_cell_length_b 7.04973595
_cell_length_c 7.04973671
_cell_angle_alpha 32.38035610
_cell_angle_beta 32.38035610
_cell_angle_gamma 32.38035472
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaTmS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93130619
_cell_length_b 3.93130619
_cell_length_c 20.02307465
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7519829442150403,
1.6782182561847077,
4.621021387672736
],
[
0,
0,
0
],
[
1.4238319436097544,
0.8682832742578687,
2.1457372837063904
],
[
4.080133944820326,
2.4881532381115465,
7.0963054916390815
]
] | [
[
3.775396450941907,
0,
1.0961530326727351
],
[
1.7285694374881744,
3.3564365123694153,
1.0961530326727351
],
[
0,
0,
7.04973671
]
] | [
11,
69,
16,
16
] | [
1,
1,
1
] | -2.101205 | 2.399 | 0 | 166 | 166 | [
"Na",
"Tm",
"S"
] |
mp-1215446 | mp-1215446 | Zn2SeS | # generated using pymatgen
data_Zn2SeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85554274
_cell_length_b 6.85554274
_cell_length_c 6.85554319
_cell_angle_alpha 33.55820000
_cell_angle_beta 33.55820000
_cell_angle_gamma 33.55820496
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zn2SeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95815178
_cell_length_b 3.95815178
_cell_length_c 19.39034090
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.020610050717703096,
0.012621070099152169,
6.7871892971503245
],
[
2.7359552938164695,
1.6754293341813005,
4.637203081188149
],
[
3.4432234424092707,
2.1085423334918687,
2.291525629585642
],
[
0.6904394551343507,
0.4228075360817073,
4.565678638870898
... | [
[
3.7896325988319197,
0,
1.1426497877180055
],
[
1.7225499948303158,
3.375520219083223,
1.1426497877180055
],
[
0,
0,
6.85554319
]
] | [
30,
30,
34,
16
] | [
1,
1,
1
] | -0.993117 | 1.5419 | 0.014215 | 160 | 160 | [
"S",
"Se",
"Zn"
] |
mp-1226247 | mp-1226247 | Cr4GaCuS8 | # generated using pymatgen
data_Cr4GaCuS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06155581
_cell_length_b 7.06155581
_cell_length_c 7.06155581
_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_Cr4GaCuS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.98654800
_cell_length_b 9.98654800
_cell_length_c 9.98654800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
7.165627909074325,
5.066859761663908,
8.773442884905533
],
[
7.165627909074326,
5.066859761663908,
12.411224545094464
],
[
6.115490798692745,
2.09662347395806,
10.592333714999999
],
[
4.015216577929582,
5.066859761663908,
10.592333714999999
],
[
... | [
[
6.115486721701599,
0,
3.530777904999999
],
[
2.0384955739005313,
5.765736174895319,
3.5307779050000003
],
[
0,
0,
7.061555809999999
]
] | [
24,
24,
24,
24,
31,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.986602 | 0 | 0 | 216 | 216 | [
"Cr",
"Cu",
"Ga",
"S"
] |
mp-1062824 | mp-1062824 | YbHg2 | # generated using pymatgen
data_YbHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96814990
_cell_length_b 4.96814990
_cell_length_c 3.56520000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999873
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96814990
_cell_length_b 4.96814990
_cell_length_c 3.56520000
_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
],
[
1.7300525172000005,
1.4341813594234443,
2.4840749182103936
],
[
1.8351474828000012,
2.8683627188468885,
-6.357921383756033e-8
]
] | [
[
3.5652,
0,
2.1830553841600717e-16
],
[
1.6472585583819299e-15,
4.302544078270333,
-2.4840750453688205
],
[
0,
0,
4.9681499
]
] | [
70,
80,
80
] | [
1,
1,
1
] | -0.488534 | 0 | 0.02582 | 164 | 164 | [
"Hg",
"Yb"
] |
mp-580539 | mp-580539 | Gd3AlC | # generated using pymatgen
data_Gd3AlC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94262700
_cell_length_b 4.94262700
_cell_length_c 4.94262700
_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_Gd3AlC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94262700
_cell_length_b 4.94262700
_cell_length_c 4.94262700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4713135,
2.4713135,
3.0264861674646424e-16
],
[
2.4713135,
0,
2.4713135
],
[
-1.5132430837323212e-16,
2.4713135,
2.4713135
],
[
0,
0,
0
],
[
2.4713135,
2.4713135,
2.4713135000000004
]
] | [
[
4.942627,
0,
3.0264861674646424e-16
],
[
-3.0264861674646424e-16,
4.942627,
3.0264861674646424e-16
],
[
0,
0,
4.942627
]
] | [
64,
64,
64,
13,
6
] | [
1,
1,
1
] | -0.34132 | 0 | 0 | 221 | 221 | [
"Al",
"C",
"Gd"
] |
mp-1111154 | mp-1111154 | K3TmCl6 | # generated using pymatgen
data_K3TmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87815242
_cell_length_b 7.87815242
_cell_length_c 7.87815242
_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_K3TmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.14139000
_cell_length_b 11.14139000
_cell_length_c 11.14139000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.274226710201951,
1.6081211287393724,
3.9390762100000005
],
[
6.822680130605854,
4.824363386218117,
11.81722863
],
[
4.548453420403903,
3.216242257478744,
7.878152420000001
],
[
0,
0,
0
],
[
3.3331339571925036,
4.934963524968296,
5.77315... | [
[
6.822680130605853,
0,
3.939076209999999
],
[
2.2742267102019507,
6.43248451495749,
3.9390762100000005
],
[
0,
0,
7.87815242
]
] | [
19,
19,
19,
69,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.431793 | 4.7088 | 0.062279 | 225 | 225 | [
"Cl",
"K",
"Tm"
] |
mp-1079714 | mp-1079714 | SiHgP2 | # generated using pymatgen
data_SiHgP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69350953
_cell_length_b 6.69350953
_cell_length_c 6.69350953
_cell_angle_alpha 129.55308672
_cell_angle_beta 129.55308672
_cell_angle_gamma 74.12224678
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SiHgP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70487400
_cell_length_b 5.70487400
_cell_length_c 10.68274799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.00785523715393,
2.5161312753161673,
-2.4311302737048095
],
[
0.4313181245711047,
3.7741969129742503,
0.9156244909846851
],
[
0,
0,
0
],
[
3.5843923497367554,
1.2580656376580837,
0.9156244916056964
],
[
3.565510563277506,
4.175771464514711,
... | [
[
5.16092946231958,
0,
-2.431130273083798
],
[
-1.1452189880117205,
5.032262550632334,
-2.4311302743258203
],
[
0,
0,
6.69350953
]
] | [
14,
14,
80,
80,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.051374 | 1.0202 | 0.042468 | 122 | 122 | [
"Hg",
"P",
"Si"
] |
mp-1183350 | mp-1183350 | Ba3Eu | # generated using pymatgen
data_Ba3Eu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95306018
_cell_length_b 6.95306018
_cell_length_c 6.95306018
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_Ba3Eu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.83311201
_cell_length_b 9.83311201
_cell_length_c 9.83311201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
6.0215267499220015,
4.257862397966038,
10.42959027
],
[
2.0071755833073337,
1.41928746598868,
3.4765300899999994
],
[
4.014351166614668,
2.8385749319773588,
6.95306018
],
[
0,
0,
0
]
] | [
[
6.021526749922001,
0,
3.4765300900000007
],
[
2.0071755833073337,
5.6771498639547175,
3.4765300900000002
],
[
0,
0,
6.953060179999999
]
] | [
56,
56,
56,
63
] | [
1,
1,
1
] | 0.035654 | 0 | 0.035654 | 225 | 225 | [
"Ba",
"Eu"
] |
mp-28080 | mp-28080 | K2SnTe5 | # generated using pymatgen
data_K2SnTe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.89736896
_cell_length_b 9.89736896
_cell_length_c 9.89736896
_cell_angle_alpha 128.04590562
_cell_angle_beta 128.04590562
_cell_angle_gamma 76.55067465
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_K2SnTe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.67031400
_cell_length_b 8.67031400
_cell_length_c 15.53972200
_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
],
[
2.9719863391212367,
3.785762106924876,
-3.797693362553241
],
[
1.4859931695606183,
1.892881053462438,
3.049837798723379
],
[
4.457979508681856,
5.678643160387314,
-0.7478555638298614
],
[
0.5608052141904338,
5.678643160387315,
... | [
[
7.794348588982843,
0,
-3.7976933629075735
],
[
-1.850375910740369,
7.571524213849754,
-3.7976933621989093
],
[
0,
0,
9.89736896
]
] | [
19,
19,
19,
19,
50,
50,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.798741 | 0.5814 | 0 | 140 | 140 | [
"K",
"Sn",
"Te"
] |
mp-1095324 | mp-1095324 | U2In8Rh | # generated using pymatgen
data_U2In8Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66968600
_cell_length_b 4.66968600
_cell_length_c 12.12739000
_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_U2In8Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66968600
_cell_length_b 4.66968600
_cell_length_c 12.12739000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.334843,
2.334843,
8.38182134372
],
[
2.334843,
2.334843,
3.7455686562800006
],
[
-1.4296790032308017e-16,
2.334843,
6.063695
],
[
2.334843,
0,
6.063695
],
[
-1.4296790032308017e-16,
2.334843,
10.62878416292
],
[
2.334843,
0,... | [
[
4.669686,
0,
2.8593580064616034e-16
],
[
-2.8593580064616034e-16,
4.669686,
2.8593580064616034e-16
],
[
0,
0,
12.12739
]
] | [
92,
92,
49,
49,
49,
49,
49,
49,
49,
49,
45
] | [
1,
1,
1
] | -0.123 | 0 | 0 | 123 | 123 | [
"In",
"Rh",
"U"
] |
mp-1223073 | mp-1223073 | La3DyC8 | # generated using pymatgen
data_La3DyC8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90105900
_cell_length_b 3.90105900
_cell_length_c 12.94043600
_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_La3DyC8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90105900
_cell_length_b 3.90105900
_cell_length_c 12.94043600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9505294999999998,
1.9505295,
9.70687985232
],
[
0,
0,
6.470218
],
[
1.9505294999999998,
1.9505295,
3.2335561476800003
],
[
0,
0,
0
],
[
0,
0,
10.432463039276
],
[
1.9505294999999998,
1.9505295,
7.119633780660001
],
[... | [
[
3.901059,
0,
2.3887097088174873e-16
],
[
-2.3887097088174873e-16,
3.901059,
2.3887097088174873e-16
],
[
0,
0,
12.940436
]
] | [
57,
57,
57,
66,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.14432 | 0 | 0.038569 | 123 | 123 | [
"C",
"Dy",
"La"
] |
mp-22577 | mp-22577 | Pb3SO6 | # generated using pymatgen
data_Pb3SO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.07892169
_cell_length_b 8.07892169
_cell_length_c 6.03183100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 99.96308843
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pb3SO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.39004799
_cell_length_b 12.37427999
_cell_length_c 6.03183100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.52387325,
0.8030371616697513,
7.122525079568689
],
[
4.52387325,
1.4146745563256584,
2.6350311179784214
],
[
4.52387325,
5.117035452377821,
5.743713596581101
],
[
1.507957749999999,
7.154049685168382,
-0.44136752740739926
],
[
1.507957749999999... | [
[
6.031831,
0,
3.6934312635738895e-16
],
[
-4.872310468758914e-16,
7.957086846838135,
-1.39776413783871
],
[
0,
0,
8.07892169
]
] | [
82,
82,
82,
82,
82,
82,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.788291 | 2.9131 | 0.025004 | 63 | 63 | [
"O",
"Pb",
"S"
] |
mp-1189076 | mp-1189076 | La5CuBi3 | # generated using pymatgen
data_La5CuBi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.82389197
_cell_length_b 9.82389197
_cell_length_c 6.71670500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999979
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La5CuBi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.82389197
_cell_length_b 9.82389197
_cell_length_c 6.71670500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
6.716705000000001,
2.8359133426857257,
4.9119459746058345
],
[
2.171497811335173e-15,
5.6718266853714505,
-2.0788329212710457e-8
],
[
3.3583525000000023,
5.6718266853714505,
-2.0788329212710457e-8
],
[
3.358352500000001,
2.8359133426857257,
4.91194597460... | [
[
6.716705,
0,
4.1127956395335116e-16
],
[
3.2572467170027593e-15,
8.507740028057176,
-4.911946016182495
],
[
0,
0,
9.82389197
]
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
29,
29,
83,
83,
83,
83,
83,
83
] | [
1,
1,
1
] | -0.750011 | 0 | 0.015238 | 193 | 193 | [
"Bi",
"Cu",
"La"
] |
mp-12088 | mp-12088 | Dy(SiOs)2 | # generated using pymatgen
data_Dy(SiOs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66311819
_cell_length_b 5.66311819
_cell_length_c 5.66311819
_cell_angle_alpha 136.67777174
_cell_angle_beta 136.67777174
_cell_angle_gamma 62.93421191
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Dy(SiOs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18069600
_cell_length_b 4.18069600
_cell_length_c 9.66060000
_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
],
[
2.0559087013525845,
2.410379057210036,
-0.48662411827440194
],
[
1.216674400405368,
1.426447824386018,
3.063418048075362
],
[
2.760880297884483,
0.9592067203990136,
1.288396964914362
],
[
0.5117028038734692,
2.877620161197042,
... | [
[
3.88546904488999,
0,
-1.5431621300717566
],
[
-0.6128859431320378,
3.836826881596056,
-1.5431621301272822
],
[
0,
0,
5.66311819
]
] | [
66,
14,
14,
76,
76
] | [
1,
1,
1
] | -0.724036 | 0 | 0 | 139 | 139 | [
"Dy",
"Os",
"Si"
] |
mp-24091 | mp-24091 | GaH4NF4 | # generated using pymatgen
data_GaH4NF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52432500
_cell_length_b 7.52432500
_cell_length_c 7.52432500
_cell_angle_alpha 138.19657076
_cell_angle_beta 138.19657076
_cell_angle_gamma 60.60207441
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_GaH4NF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36884600
_cell_length_b 5.36884600
_cell_length_c 12.99280001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.142024311261579,
2.480956694144465,
-1.9154214764262085
],
[
0,
0,
0
],
[
3.849299725763457,
1.5537983679757372,
0.9043578851702717
],
[
0.4347488967597013,
3.408115020313192,
2.789124161977312
],
[
1.3746091878605666,
4.496689350916348,
... | [
[
5.015542639726885,
0,
-1.915421476317518
],
[
-0.7314940172037272,
4.96191338828893,
-1.9154214765348991
],
[
0,
0,
7.524325
]
] | [
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31,
1,
1,
1,
1,
1,
1,
1,
1,
7,
7,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.803681 | 5.1717 | 0.008218 | 140 | 140 | [
"F",
"Ga",
"H",
"N"
] |
mp-1101390 | mp-1101390 | SmHO2 | # generated using pymatgen
data_SmHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69235000
_cell_length_b 5.11768000
_cell_length_c 11.36177800
_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_SmHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69235000
_cell_length_b 5.11768000
_cell_length_c 11.36177800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9230875,
0.43819623232000005,
9.703867354239998
],
[
0.9230874999999998,
2.1206437676800003,
4.02297835424
],
[
2.7692625,
2.99703623232,
7.338799645760001
],
[
2.7692624999999995,
4.67948376768,
1.6579106457600004
],
[
0.9230875,
0.6483025... | [
[
3.69235,
0,
2.2609123044158645e-16
],
[
-3.1336752155302135e-16,
5.11768,
3.1336752155302135e-16
],
[
0,
0,
11.361778
]
] | [
62,
62,
62,
62,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.894042 | 4.4702 | 0.036684 | 62 | 62 | [
"H",
"O",
"Sm"
] |
mp-1281144 | mp-1281144 | BaYMnCoO5 | # generated using pymatgen
data_BaYMnCoO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59491765
_cell_length_b 5.60105620
_cell_length_c 8.70795592
_cell_angle_alpha 70.74373217
_cell_angle_beta 70.97979133
_cell_angle_gamma 88.74059765
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_BaYMnCoO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82926598
_cell_length_b 8.00327822
_cell_length_c 15.47621423
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.03788190505634272,
0.024053010880440113,
0.07058995368703287
],
[
2.313074891453855,
2.6833277652774705,
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],
[
1.1497187489942662,
1.3088609700779603,
3.4366525427414816
],
[
3.4458347405794987,
3.948992351382674,
1.682308329536869
]... | [
[
5.313016277336644,
0,
-1.7535568274331446
],
[
-0.7121040216376706,
5.267851703994816,
-1.7647880446798192
],
[
0,
0,
8.661971715697247
]
] | [
56,
56,
39,
39,
25,
25,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.593722 | 0.9489 | 0.040105 | 42 | 42 | [
"Ba",
"Co",
"Mn",
"O",
"Y"
] |
mp-977566 | mp-977566 | MgScPd2 | # generated using pymatgen
data_MgScPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61021176
_cell_length_b 4.61021176
_cell_length_c 4.61021176
_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_MgScPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51982400
_cell_length_b 6.51982400
_cell_length_c 6.51982400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.661707000657178,
1.8821110696963983,
4.61021176
],
[
0,
0,
0
],
[
3.992560500985767,
2.8231666045445967,
6.915317640000001
],
[
1.330853500328589,
0.9410555348481987,
2.30510588
]
] | [
[
3.9925605009857676,
0,
2.3051058800000006
],
[
1.3308535003285884,
3.764222139392795,
2.3051058800000006
],
[
0,
0,
4.61021176
]
] | [
12,
21,
46,
46
] | [
1,
1,
1
] | -0.839338 | 0 | 0 | 225 | 225 | [
"Mg",
"Sc",
"Pd"
] |
mp-6692 | mp-6692 | Ba2PrSbO6 | # generated using pymatgen
data_Ba2PrSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13191453
_cell_length_b 6.13191453
_cell_length_c 6.13191463
_cell_angle_alpha 60.39350927
_cell_angle_beta 60.39350927
_cell_angle_gamma 60.39350642
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba2PrSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16835015
_cell_length_b 6.16835015
_cell_length_c 14.97523800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
5.311370649248045,
3.766947554699185,
9.12703726642344
],
[
1.782886020768551,
1.2644642183260695,
3.0637039340577235
],
[
0,
0,
0
],
[
3.547128335008298,
2.515705886512627,
6.095370600240581
],
[
2.6600107849385575,
3.4551459357130376,
7... | [
[
5.331325440304032,
0,
3.029413285240581
],
[
1.7629312297125634,
5.031411773025254,
3.029413285240581
],
[
0,
0,
6.13191463
]
] | [
56,
56,
59,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.995915 | 3.713 | 0 | 148 | 148 | [
"Ba",
"O",
"Pr",
"Sb"
] |
mp-545974 | mp-545974 | AlPO4 | # generated using pymatgen
data_AlPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33597397
_cell_length_b 5.33597397
_cell_length_c 8.71484300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999959
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AlPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33597397
_cell_length_b 5.33597397
_cell_length_c 8.71484300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-3.4550044318359285e-16,
3.0807260016044316,
3.8165957731060014
],
[
2.6679870015339096,
1.5403630008022156,
8.174017273106001
],
[
2.6679870015339096,
1.5403630008022156,
4.906726769133002
],
[
-3.4550044318359285e-16,
3.0807260016044316,
0.549305269132... | [
[
5.335974003067819,
0,
1.5115584135609565e-15
],
[
-2.66798700153391,
4.621089002406647,
3.2673417213470477e-16
],
[
0,
0,
8.714843
]
] | [
13,
13,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.110136 | 5.3246 | 0.010665 | 186 | 186 | [
"Al",
"P",
"O"
] |
mp-11296 | mp-11296 | ErCd2 | # generated using pymatgen
data_ErCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96043772
_cell_length_b 4.96043772
_cell_length_c 3.42458000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999628
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96043772
_cell_length_b 4.96043772
_cell_length_c 3.42458000
_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
],
[
1.7122900000000012,
2.8639101602945702,
-1.859429376575468e-7
],
[
1.7122900000000005,
1.4319550801472851,
2.4802187670285316
]
] | [
[
3.42458,
0,
2.0969504677120217e-16
],
[
1.644701519436398e-15,
4.295865240441855,
-2.480219138914406
],
[
0,
0,
4.96043772
]
] | [
68,
48,
48
] | [
1,
1,
1
] | -0.293372 | 0 | 0 | 191 | 191 | [
"Cd",
"Er"
] |
mp-9909 | mp-9909 | Ba5Sb3 | # generated using pymatgen
data_Ba5Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.13541983
_cell_length_b 10.13541983
_cell_length_c 7.91081100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999888
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba5Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.13541983
_cell_length_b 10.13541983
_cell_length_c 7.91081100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9777027500000008,
2.667334585230113e-16,
2.5925086320562096
],
[
5.93310825,
7.367671403703459e-16,
7.54291119794379
],
[
5.933108250000003,
6.532352789632672,
-3.7714557266642825
],
[
1.9777027500000033,
6.532352789632672,
3.7714554712795074
],
[
... | [
[
7.910811,
0,
4.843974684904836e-16
],
[
3.3605381014220105e-15,
8.777531149862568,
-5.067710086580432
],
[
0,
0,
10.13541983
]
] | [
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -1.068961 | 0 | 0 | 193 | 193 | [
"Ba",
"Sb"
] |
mp-1112463 | mp-1112463 | K2InAgF6 | # generated using pymatgen
data_K2InAgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38432995
_cell_length_b 6.38432995
_cell_length_c 6.38432995
_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_K2InAgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.02880600
_cell_length_b 9.02880600
_cell_length_c 9.02880600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.528991922841834,
3.9095876817671096,
9.576494924999999
],
[
1.8429973076139452,
1.303195893922371,
3.1921649749999994
],
[
0,
0,
0
],
[
3.6859946152278895,
2.6063917878447396,
6.38432995
],
[
1.7162506967747186,
1.213572505905541,
6.384... | [
[
5.528991922841835,
0,
3.192164974999999
],
[
1.8429973076139434,
5.212783575689479,
3.1921649750000003
],
[
0,
0,
6.384329949999999
]
] | [
19,
19,
49,
47,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.602704 | 1.6679 | 0.036784 | 225 | 225 | [
"Ag",
"F",
"In",
"K"
] |
mp-862858 | mp-862858 | PaPt3 | # generated using pymatgen
data_PaPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77003758
_cell_length_b 5.77003758
_cell_length_c 5.08597500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999515
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PaPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77003758
_cell_length_b 5.77003758
_cell_length_c 5.08597500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.8144812500000005,
1.6656664564277641,
2.8850186490038903
],
[
1.2714937500000014,
3.3313329128555282,
-2.8199222296280786e-7
],
[
1.2714937500000003,
0.8262438517122523,
1.4310961907264865
],
[
1.2714937500000014,
3.344511665858784,
2.885018506892217
... | [
[
5.085975,
0,
3.1142615021467303e-16
],
[
1.913135537379572e-15,
4.996999369283292,
-2.885019212988334
],
[
0,
0,
5.77003758
]
] | [
91,
91,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.025415 | 0 | 0 | 194 | 194 | [
"Pa",
"Pt"
] |
mp-22332 | mp-22332 | TaInS2 | # generated using pymatgen
data_TaInS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32490595
_cell_length_b 3.32490595
_cell_length_c 8.93644500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999895
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaInS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32490595
_cell_length_b 3.32490595
_cell_length_c 8.93644500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.056123298331999e-16,
1.9196353351073419,
4.468222500000001
],
[
0,
0,
0
],
[
0,
0,
2.8991704233449997
],
[
0,
0,
6.037274576655001
]
] | [
[
3.324906002768732,
0,
9.418692144854755e-16
],
[
-1.6624530013843648,
2.879453002661013,
2.0359177145667453e-16
],
[
0,
0,
8.936445
]
] | [
73,
49,
16,
16
] | [
1,
1,
1
] | -1.109364 | 0 | 0 | 187 | 187 | [
"In",
"S",
"Ta"
] |
mp-1188466 | mp-1188466 | Zn2IN | # generated using pymatgen
data_Zn2IN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32733400
_cell_length_b 6.43655800
_cell_length_c 8.04813700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | # generated using pymatgen
data_Zn2IN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32733400
_cell_length_b 6.43655800
_cell_length_c 8.04813700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
1.5818334999999997,
4.1901799483260005,
5.599523510298001
],
[
1.5818335,
0.9719009483259999,
6.472681989702001
],
[
4.7455004999999995,
2.246378051674,
2.4486134897020007
],
[
4.7455004999999995,
5.464657051673999,
1.5754550102980007
],
[
0,
... | [
[
6.327334,
0,
3.874374665118109e-16
],
[
-3.9412550761131446e-16,
6.436558,
3.9412550761131446e-16
],
[
0,
0,
8.048137
]
] | [
30,
30,
30,
30,
30,
30,
30,
30,
53,
53,
53,
53,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.412149 | 1.6612 | 0 | 62 | 62 | [
"I",
"N",
"Zn"
] |
mp-982015 | mp-982015 | LaDyMg2 | # generated using pymatgen
data_LaDyMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47910458
_cell_length_b 5.47910458
_cell_length_c 5.47910458
_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_LaDyMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74862401
_cell_length_b 7.74862401
_cell_length_c 7.74862401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.1633625041811104,
2.236835078057723,
5.47910458
],
[
4.745043756271665,
3.3552526170865837,
8.218656869999998
],
[
1.5816812520905554,
1.1184175390288624,
2.739552290000001
]
] | [
[
4.745043756271666,
0,
2.73955229
],
[
1.5816812520905543,
4.4736701561154435,
2.73955229
],
[
0,
0,
5.479104579999999
]
] | [
57,
66,
12,
12
] | [
1,
1,
1
] | -0.08303 | 0 | 0.011869 | 225 | 225 | [
"La",
"Dy",
"Mg"
] |
mp-23127 | mp-23127 | Ba2BiSbO6 | # generated using pymatgen
data_Ba2BiSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10849442
_cell_length_b 6.10849442
_cell_length_c 6.15658155
_cell_angle_alpha 60.01430178
_cell_angle_beta 60.01430178
_cell_angle_gamma 60.00222659
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba2BiSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.58010400
_cell_length_b 6.10870000
_cell_length_c 6.15658155
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.24732850
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.028861032884625527,
3.745245802795921,
0.02455991021284288
],
[
1.7554457254751614,
1.2427621918713507,
3.067695339191934
],
[
0,
0,
0
],
[
-1.763020096402575,
2.494003997333636,
3.055591050677361
],
[
-0.01697652200335133,
3.51365259160352... | [
[
5.310346951164936,
0,
-3.0189268519499444
],
[
-3.52604019280515,
4.988007994667272,
-0.0228228619840307
],
[
0,
0,
6.134004963338753
]
] | [
56,
56,
83,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.453008 | 1.9256 | 0 | 12 | 12 | [
"Ba",
"Bi",
"O",
"Sb"
] |
mp-1183814 | mp-1183814 | CePbAu2 | # generated using pymatgen
data_CePbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13454134
_cell_length_b 5.13454134
_cell_length_c 5.13454134
_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_CePbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26133800
_cell_length_b 7.26133800
_cell_length_c 7.26133800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.964428824814262,
2.096167724371033,
5.134541339999999
],
[
0,
0,
0
],
[
4.446643237221393,
3.1442515865565484,
7.701812009999999
],
[
1.4822144124071308,
1.048083862185516,
2.56727067
]
] | [
[
4.446643237221393,
0,
2.5672706700000005
],
[
1.4822144124071308,
4.192335448742064,
2.56727067
],
[
0,
0,
5.134541339999999
]
] | [
58,
82,
79,
79
] | [
1,
1,
1
] | -0.559887 | 0 | 0 | 225 | 225 | [
"Au",
"Ce",
"Pb"
] |
mvc-14721 | mvc-14721 | MgVF6 | # generated using pymatgen
data_MgVF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42840529
_cell_length_b 5.42840529
_cell_length_c 5.42840475
_cell_angle_alpha 58.08668658
_cell_angle_beta 58.08668658
_cell_angle_gamma 58.08668718
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MgVF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27066785
_cell_length_b 5.27066785
_cell_length_c 13.48586005
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1007033493635077,
2.161794727916593,
5.272958891356856
],
[
0,
0,
0
],
[
4.964428933215744,
2.9102296806685963,
5.201128527672383
],
[
2.4497238291289567,
3.6517036543967087,
4.091779640005867
],
[
2.7180755256666815,
3.2878519837410685,
... | [
[
4.607895724476494,
0,
2.5587565163568557
],
[
1.5935109742505214,
4.323589455833186,
2.5587565163568557
],
[
0,
0,
5.42840475
]
] | [
12,
23,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.296285 | 0 | 0.019429 | 148 | 148 | [
"F",
"Mg",
"V"
] |
mp-12480 | mp-12480 | ScPPt | # generated using pymatgen
data_ScPPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85887700
_cell_length_b 6.64498500
_cell_length_c 7.48330500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_ScPPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85887700
_cell_length_b 6.64498500
_cell_length_c 7.48330500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
0.96471925,
0.21030713026499998,
1.351417533255
],
[
0.9647192499999998,
3.5327996302650004,
2.390234966745
],
[
2.89415775,
3.112185369735,
5.093070033255
],
[
2.8941577499999998,
6.434677869735,
6.131887466745001
],
[
2.8941577499999998,
5.... | [
[
3.858877,
0,
2.3628806831766704e-16
],
[
-4.0688798053160874e-16,
6.644985,
4.0688798053160874e-16
],
[
0,
0,
7.483305
]
] | [
21,
21,
21,
21,
15,
15,
15,
15,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.241644 | 0 | 0 | 62 | 62 | [
"Sc",
"P",
"Pt"
] |
mp-1219501 | mp-1219501 | RuSeS | # generated using pymatgen
data_RuSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83632500
_cell_length_b 5.83632500
_cell_length_c 5.83632500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | # generated using pymatgen
data_RuSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83632500
_cell_length_b 5.83632500
_cell_length_c 5.83632500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | [
[
2.9663880534750002,
2.869936946525,
5.788099446525001
],
[
2.8699369465249998,
5.788099446525,
2.9663880534750007
],
[
5.788099446525,
2.9663880534750002,
2.8699369465250006
],
[
0.048225553475,
0.048225553475,
0.04822555347500001
],
[
5.14314467... | [
[
5.836325,
0,
3.5737183650168385e-16
],
[
-3.5737183650168385e-16,
5.836325,
3.5737183650168385e-16
],
[
0,
0,
5.836325
]
] | [
44,
44,
44,
44,
34,
34,
34,
34,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.79498 | 0.5987 | 0.017354 | 198 | 198 | [
"Ru",
"S",
"Se"
] |
mp-27760 | mp-27760 | PrSi2 | # generated using pymatgen
data_PrSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68751112
_cell_length_b 7.68751112
_cell_length_c 7.68751112
_cell_angle_alpha 148.06208852
_cell_angle_beta 148.06208852
_cell_angle_gamma 45.79371901
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22992200
_cell_length_b 4.22992200
_cell_length_c 14.16357400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9667674879179704,
1.013258904073619,
2.6800343070908066
],
[
0,
0,
0
],
[
0.4539737779131822,
2.700067479005519,
1.5864383642893323
],
[
2.1797842822538707,
2.3662270413625763,
-0.07012530978241546
],
[
1.0798586436975743,
3.379485945436195... | [
[
4.0666931264742665,
0,
-1.163721253017628
],
[
-0.33300942775091774,
4.053035616294476,
-1.1637212525838894
],
[
0,
0,
7.68751112
]
] | [
59,
59,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.555498 | 0 | 0 | 141 | 141 | [
"Pr",
"Si"
] |
mp-867799 | mp-867799 | Ca2BiAu | # generated using pymatgen
data_Ca2BiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39725697
_cell_length_b 5.39725697
_cell_length_c 5.39725697
_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_Ca2BiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63287401
_cell_length_b 7.63287401
_cell_length_c 7.63287401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5580538822575416,
1.1017104655983334,
2.698628485
],
[
4.6741616467726255,
3.3051313967950025,
8.095885455
],
[
0,
0,
0
],
[
3.1161077645150836,
2.2034209311966677,
5.39725697
]
] | [
[
4.674161646772626,
0,
2.6986284849999995
],
[
1.5580538822575416,
4.406841862393337,
2.698628485
],
[
0,
0,
5.39725697
]
] | [
20,
20,
83,
79
] | [
1,
1,
1
] | -0.830059 | 0.1664 | 0 | 225 | 225 | [
"Ca",
"Bi",
"Au"
] |
mp-675625 | mp-675625 | KNO3 | # generated using pymatgen
data_KNO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62593400
_cell_length_b 5.57294317
_cell_length_c 7.24596866
_cell_angle_alpha 89.90735698
_cell_angle_beta 73.47842734
_cell_angle_gamma 89.83477281
_symmetry_Int_Tables_number 1
_chemical_formula_structural KN... | # generated using pymatgen
data_KNO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62593400
_cell_length_b 5.57294317
_cell_length_c 7.24596866
_cell_angle_alpha 89.90735698
_cell_angle_beta 73.47842734
_cell_angle_gamma 89.83477281
_symmetry_Int_Tables_number 1
_chemical_formula_structural KN... | [
[
0.1003381735829502,
0.011335315359500492,
7.143741295464392
],
[
2.3721753308212086,
2.77511257506308,
4.257434828270279
],
[
2.8115578142649977,
2.7819282538657686,
7.6040615745793385
],
[
0.18308240502766487,
0.004920886658032909,
3.526202126617843
]... | [
[
4.434941819353395,
0,
1.3155061502351106
],
[
0.014090222622967566,
5.57291807251745,
0.00901103126572135
],
[
0,
0,
7.24596866
]
] | [
19,
19,
7,
7,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.414925 | 3.0749 | 0.011764 | 1 | 1 | [
"K",
"N",
"O"
] |
mp-1105479 | mp-1105479 | Dy3Pt | # generated using pymatgen
data_Dy3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52939400
_cell_length_b 7.02794800
_cell_length_c 9.59495400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | # generated using pymatgen
data_Dy3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52939400
_cell_length_b 7.02794800
_cell_length_c 9.59495400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | [
[
2.0980967034139995,
4.779229534336,
0.5876909325000004
],
[
1.1666002965859998,
1.2652555343360001,
4.2097860675
],
[
4.431297296586,
2.248718465664,
5.385167932500001
],
[
5.362793703414,
5.762692465664,
9.0072630675
],
[
4.431297296586,
2.2... | [
[
6.529394,
0,
3.9981007312359664e-16
],
[
-4.3033770113870216e-16,
7.027948,
4.3033770113870216e-16
],
[
0,
0,
9.594954
]
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.707676 | 0 | 0 | 62 | 62 | [
"Dy",
"Pt"
] |
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