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-1205767 | mp-1205767 | Sr2MnReO6 | # generated using pymatgen
data_Sr2MnReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73815314
_cell_length_b 5.73815314
_cell_length_c 5.73815314
_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_Sr2MnReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.11497399
_cell_length_b 8.11497399
_cell_length_c 8.11497399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.6564621300151479,
1.1712956049124232,
2.8690765699999985
],
[
4.969386390045444,
3.513886814737271,
8.60722971
],
[
3.3129242600302957,
2.342591209824847,
5.738153139999999
],
[
0,
0,
0
],
[
5.0498838237156605,
3.570807095953594,
5.7381... | [
[
4.969386390045444,
0,
2.8690765700000003
],
[
1.656462130015148,
4.685182419649695,
2.8690765700000003
],
[
0,
0,
5.73815314
]
] | [
38,
38,
25,
75,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.631586 | 0.3264 | 0.008044 | 225 | 225 | [
"Mn",
"O",
"Re",
"Sr"
] |
mp-626182 | mp-626182 | SbHO3 | # generated using pymatgen
data_SbHO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36028607
_cell_length_b 7.36028607
_cell_length_c 7.36028607
_cell_angle_alpha 117.60664312
_cell_angle_beta 117.60664312
_cell_angle_gamma 94.19794549
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SbHO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62492400
_cell_length_b 7.62492400
_cell_length_c 10.02079399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.9837867653921792,
5.309512765971294,
-0.4040931492855094
],
[
1.2773714579133417,
5.309512765971294,
-2.1094669504390375
],
[
0.08156516434778617,
2.275505471130554,
-0.13469771645194067
],
[
1.2773714579133417,
5.309512765971294,
1.5706760845609624
... | [
[
6.522316446611042,
0,
-3.4107476023070573
],
[
-4.130703859479931,
6.068014589681479,
-0.5387908656671369
],
[
0,
0,
7.36028607
]
] | [
51,
51,
51,
51,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.580159 | 1.0708 | 0.027954 | 141 | 141 | [
"H",
"O",
"Sb"
] |
mp-1097959 | mp-1097959 | LiEu4(BN2)3 | # generated using pymatgen
data_LiEu4(BN2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37548157
_cell_length_b 6.37548157
_cell_length_c 6.37548157
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_LiEu4(BN2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36177200
_cell_length_b 7.36177200
_cell_length_c 7.36177200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
1.5027154174504391,
2.602779451764241,
1.0625802614311093
],
[
4.5081462523513185,
2.602779451764241,
3.187740784293328
],
[
7.446905310655701e-17,
1.2898418354350796e-16,
3.187740785
],
[
-8.881784197001252e-16,
5.20555890352848... | [
[
6.010861669801758,
0,
-2.1251605242755636
],
[
-3.00543083490088,
5.205558903528482,
-2.1251605228622186
],
[
0,
0,
6.375481570000001
]
] | [
3,
63,
63,
63,
63,
5,
5,
5,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.249282 | 0 | 0 | 229 | 229 | [
"B",
"Eu",
"Li",
"N"
] |
mp-561067 | mp-561067 | KRb2FeF6 | # generated using pymatgen
data_KRb2FeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38511767
_cell_length_b 6.38511767
_cell_length_c 6.38511767
_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_KRb2FeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.02992001
_cell_length_b 9.02992001
_cell_length_c 9.02992001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.6864494055819352,
2.6067133731881036,
6.385117669999998
],
[
1.8432247027909685,
1.3033566865940525,
3.192558834999999
],
[
5.5296741083729035,
3.9100700597821554,
9.577676505
],
[
0,
0,
0
],
[
4.7278787355576455,
1.1339098904833316,
4.... | [
[
5.529674108372905,
0,
3.1925588349999994
],
[
1.8432247027909678,
5.213426746376207,
3.1925588350000003
],
[
0,
0,
6.38511767
]
] | [
19,
37,
37,
26,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.93782 | 4.156 | 0 | 225 | 225 | [
"K",
"Rb",
"Fe",
"F"
] |
mp-571442 | mp-571442 | YI3 | # generated using pymatgen
data_YI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.77045618
_cell_length_b 8.77045618
_cell_length_c 8.77045532
_cell_angle_alpha 52.12711269
_cell_angle_beta 52.12711269
_cell_angle_gamma 52.12711653
_symmetry_Int_Tables_number 1
_chemical_formula_structural YI3... | # generated using pymatgen
data_YI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70691355
_cell_length_b 7.70691355
_cell_length_c 22.67374091
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
1.590209871894026,
1.065403456389341,
5.519200269971851
],
[
7.966454702764482,
5.337338501983603,
10.023593797993454
],
[
3.0558767331788497,
3.698364615479297,
5.034621152131092
],
[
2.4979292508675575,
4.983394926524747,
9.297160231769922
],
[
... | [
[
6.923176038265982,
0,
3.3861693739826517
],
[
2.6334885363925253,
6.402741958372945,
3.3861693739826517
],
[
0,
0,
8.77045532
]
] | [
39,
39,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.721621 | 3.0589 | 0 | 148 | 148 | [
"I",
"Y"
] |
mp-1223411 | mp-1223411 | La4Ni3Sn8 | # generated using pymatgen
data_La4Ni3Sn8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55329000
_cell_length_b 4.56865600
_cell_length_c 18.19253500
_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_La4Ni3Sn8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55329000
_cell_length_b 4.56865600
_cell_length_c 18.19253500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.276645,
0,
11.00473719164
],
[
0,
0,
1.98265884937
],
[
-1.3987474867013375e-16,
2.284328,
16.215224755919998
],
[
2.276645,
2.284328,
7.114827550475001
],
[
0,
0,
5.755008329364999
],
[
-1.3987474867013375e-16,
2.284328,
... | [
[
4.55329,
0,
2.7880860120448257e-16
],
[
-2.797494973402675e-16,
4.568656,
2.797494973402675e-16
],
[
0,
0,
18.192535
]
] | [
57,
57,
57,
57,
28,
28,
28,
50,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.654601 | 0 | 0.007899 | 25 | 25 | [
"La",
"Ni",
"Sn"
] |
mp-1176630 | mp-1176630 | LiMnF3 | # generated using pymatgen
data_LiMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78793601
_cell_length_b 6.78793601
_cell_length_c 5.57183412
_cell_angle_alpha 82.68957354
_cell_angle_beta 82.68957354
_cell_angle_gamma 85.85145478
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.94075801
_cell_length_b 9.24584401
_cell_length_c 5.57183412
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.00742581
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9450968180608827,
2.6547550274382226,
1.8792804847512352
],
[
4.565065911597913,
1.4623442085648428,
3.3508097546814657
],
[
1.7692900511471918,
5.25943948811984,
4.637171311722754
],
[
4.389259144684222,
4.067028669246461,
6.108700581652985
],
[
... | [
[
5.526542371213543,
0,
0.7089886317689208
],
[
0.8078135915315622,
6.721783696684683,
0.4910564246352991
],
[
0,
0,
6.787936009999999
]
] | [
3,
3,
3,
3,
25,
25,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.017761 | 3.6287 | 0.029612 | 15 | 15 | [
"F",
"Li",
"Mn"
] |
mp-979459 | mp-979459 | Sm5Mg | # generated using pymatgen
data_Sm5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73947766
_cell_length_b 6.73947766
_cell_length_c 6.73947780
_cell_angle_alpha 55.29656355
_cell_angle_beta 55.29656355
_cell_angle_gamma 55.29656180
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_Sm5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25481013
_cell_length_b 6.25481013
_cell_length_c 17.07094277
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8594306199837456,
2.58156339173414,
5.268579771837324
],
[
4.996148981469754,
0.7962006181518598,
6.272237752564431
],
[
4.470372052151582,
4.366926165316419,
7.275895733291538
],
[
2.5180384260705315,
1.7218356616384858,
8.672262170424508
],
[
... | [
[
5.540591275899648,
0,
2.90249885256443
],
[
2.010043159837073,
5.163126783468279,
2.9024988525644306
],
[
0,
0,
6.7394778
]
] | [
62,
62,
62,
62,
62,
12
] | [
1,
1,
1
] | 0.011959 | 0 | 0.045164 | 155 | 155 | [
"Sm",
"Mg"
] |
mp-1186141 | mp-1186141 | NaMgHg2 | # generated using pymatgen
data_NaMgHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08480062
_cell_length_b 5.08480062
_cell_length_c 5.08480062
_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_NaMgHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19099400
_cell_length_b 7.19099400
_cell_length_c 7.19099400
_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
],
[
2.9357110067325762,
2.0758611604645907,
5.084800619999999
],
[
4.403566510098864,
3.113791740696887,
7.62720093
],
[
1.467855503366288,
1.0379305802322956,
2.5424003099999988
]
] | [
[
4.403566510098864,
0,
2.5424003099999997
],
[
1.4678555033662872,
4.151722320929182,
2.542400309999999
],
[
0,
0,
5.08480062
]
] | [
11,
12,
80,
80
] | [
1,
1,
1
] | -0.219191 | 0 | 0.013033 | 225 | 225 | [
"Hg",
"Mg",
"Na"
] |
mp-1106084 | mp-1106084 | La5Sb3 | # generated using pymatgen
data_La5Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55617200
_cell_length_b 9.60946988
_cell_length_c 9.61538546
_cell_angle_alpha 119.97964978
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La5Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.61242767
_cell_length_b 9.61242767
_cell_length_c 6.55617200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.27798765742,
2.774583681939272,
4.809664031053851
],
[
3.2779876574199998,
5.549167363878544,
0.0043336277830748815
],
[
6.55607365742,
5.549167363878544,
0.0043336277830748815
],
[
6.55607365742,
2.774231309811666,
4.80986730635752
],
[
4.9170... | [
[
6.556172,
0,
4.014497527229751e-16
],
[
-5.096827537580111e-16,
8.323751045817817,
-4.801778826838449
],
[
0,
0,
9.61538546
]
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -1.073057 | 0 | 0.006164 | 193 | 193 | [
"La",
"Sb"
] |
mp-1227313 | mp-1227313 | BiPd6Pb | # generated using pymatgen
data_BiPd6Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13135000
_cell_length_b 4.13135000
_cell_length_c 8.25889000
_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_BiPd6Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13135000
_cell_length_b 4.13135000
_cell_length_c 8.25889000
_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
],
[
2.065675,
2.065675,
2.529722276828709e-16
],
[
2.065675,
2.065675,
4.129445
],
[
2.065675,
0,
2.0683316349300003
],
[
2.065675,
0,
6.190558365069999
],
[
-1.2648611384143546e-16,
2.065675,
2.0683316349300003
... | [
[
4.13135,
0,
2.529722276828709e-16
],
[
-2.529722276828709e-16,
4.13135,
2.529722276828709e-16
],
[
0,
0,
8.25889
]
] | [
83,
46,
46,
46,
46,
46,
46,
82
] | [
1,
1,
1
] | -0.270148 | 0 | 0.010572 | 123 | 123 | [
"Bi",
"Pb",
"Pd"
] |
mp-29135 | mp-29135 | Zr6CoAs2 | # generated using pymatgen
data_Zr6CoAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54241835
_cell_length_b 7.54241835
_cell_length_c 3.58078100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000308
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Zr6CoAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54241835
_cell_length_b 7.54241835
_cell_length_c 3.58078100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.5807810000000018,
4.917396960844709,
2.839060811509665
],
[
6.181334172594508e-16,
1.6145287334995395,
-0.9321485410397885
],
[
3.5807810000000027,
6.531925694344247,
-1.9069115682076243
],
[
1.7903905000000024,
6.531925694344246,
0.6520876719987262
... | [
[
3.580781,
0,
2.1925959950488293e-16
],
[
2.5007926257083064e-15,
6.531925694344247,
-3.771208823868874
],
[
0,
0,
7.54241835
]
] | [
40,
40,
40,
40,
40,
40,
27,
33,
33
] | [
1,
1,
1
] | -0.730148 | 0 | 0 | 189 | 189 | [
"Zr",
"Co",
"As"
] |
mp-756298 | mp-756298 | Li2Mn2O3 | # generated using pymatgen
data_Li2Mn2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43364657
_cell_length_b 5.99767995
_cell_length_c 5.46643900
_cell_angle_alpha 89.99992010
_cell_angle_beta 90.00000220
_cell_angle_gamma 65.48811165
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2Mn2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43364657
_cell_length_b 5.46643900
_cell_length_c 5.99767995
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.51188835
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.045876057717179,
3.5769260945727,
3.802199622036929
],
[
1.5739002578995882,
4.622737871856443,
4.929397597263307
],
[
3.370110488008274,
0.8437995240389857,
-1.186051483339977
],
[
0.8981396322644154,
1.8894145095187285,
-0.05889174824125535
],
[
... | [
[
4.943940293490471,
0,
-2.2543223864554305
],
[
-0.0000037066202925473715,
5.466438999993429,
-0.000007623047976565452
],
[
0,
0,
5.997679949999999
]
] | [
3,
3,
3,
3,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.957349 | 0.5571 | 0.059361 | 14 | 14 | [
"Li",
"Mn",
"O"
] |
mp-977565 | mp-977565 | NdBiAu2 | # generated using pymatgen
data_NdBiAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17596931
_cell_length_b 5.17596931
_cell_length_c 5.17596931
_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_NdBiAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31992600
_cell_length_b 7.31992600
_cell_length_c 7.31992600
_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
],
[
2.9883472744457418,
2.1130806223009206,
5.175969309999999
],
[
1.4941736372228704,
1.0565403111504608,
2.5879846549999987
],
[
4.482520911668612,
3.169620933451381,
7.763953964999999
]
] | [
[
4.482520911668612,
0,
2.587984655
],
[
1.4941736372228698,
4.226161244601841,
2.587984655
],
[
0,
0,
5.175969309999998
]
] | [
60,
83,
79,
79
] | [
1,
1,
1
] | -0.611395 | 0 | 0.044732 | 225 | 225 | [
"Nd",
"Bi",
"Au"
] |
mp-1186531 | mp-1186531 | Pm3Pr | # generated using pymatgen
data_Pm3Pr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34975788
_cell_length_b 7.34975788
_cell_length_c 6.03532000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999891
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pm3Pr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34975788
_cell_length_b 7.34975788
_cell_length_c 6.03532000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.526490000000002,
5.306462941751787,
-1.8413055435954981
],
[
4.526490000000001,
2.1172283278085944,
-4.027833731454839e-8
],
[
4.526490000000002,
5.306462941751786,
1.841305341694263
],
[
1.5088299999999997,
1.0586141639042972,
5.516184362505711
],
... | [
[
6.03532,
0,
3.6955676599150017e-16
],
[
2.4369134972971422e-15,
6.365077105656083,
-3.6748790610897872
],
[
0,
0,
7.34975788
]
] | [
61,
61,
61,
61,
61,
61,
59,
59
] | [
1,
1,
1
] | 0.031424 | 0 | 0.031424 | 194 | 194 | [
"Pm",
"Pr"
] |
mp-569532 | mp-569532 | TiCu2P | # generated using pymatgen
data_TiCu2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.92995352
_cell_length_b 16.92995352
_cell_length_c 16.92995352
_cell_angle_alpha 168.07656332
_cell_angle_beta 168.07656332
_cell_angle_gamma 16.89299624
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_TiCu2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51682400
_cell_length_b 3.51682400
_cell_length_c 33.49264401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.07780494497113721,
1.8467373169939258,
0.745052832917874
],
[
1.6138794717263576,
3.399655642674577,
15.454358158397659
],
[
0.9617919769254788,
0.9723384903825089,
9.210029592820726
],
[
2.497866503680699,
2.52525681606316,
6.989381398300506
],
[
... | [
[
3.4978033042117715,
0,
-0.3652712646336842
],
[
-0.038144823605593965,
3.4975953064456693,
-0.3652712642450829
],
[
0,
0,
16.92995352
]
] | [
22,
22,
22,
22,
29,
29,
29,
29,
29,
29,
29,
29,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.565443 | 0 | 0.025504 | 141 | 141 | [
"Cu",
"P",
"Ti"
] |
mp-1227493 | mp-1227493 | Bi3Pt2Pb | # generated using pymatgen
data_Bi3Pt2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14692200
_cell_length_b 5.72764723
_cell_length_c 6.91724887
_cell_angle_alpha 90.51772534
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Bi3Pt2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72764723
_cell_length_b 4.14692200
_cell_length_c 6.91724887
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.51772534
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.073461,
1.6379772313668233,
5.947106444128299
],
[
-7.502798085482263e-17,
1.2252999135270681,
2.495240822741093
],
[
-2.753400223475663e-16,
4.4966438084722675,
4.366692285099099
],
[
2.073461,
2.8529620733572534,
3.4371606976756306
],
[
-8.85... | [
[
4.146922,
0,
2.53925737680687e-16
],
[
-3.5070292449528194e-16,
5.727413401798053,
-0.05175438368608863
],
[
0,
0,
6.91724887
]
] | [
83,
83,
83,
78,
78,
82
] | [
1,
1,
1
] | -0.223303 | 0 | 0.005391 | 6 | 6 | [
"Bi",
"Pb",
"Pt"
] |
mp-1187169 | mp-1187169 | SrCa3 | # generated using pymatgen
data_SrCa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88904410
_cell_length_b 6.88904410
_cell_length_c 6.88904410
_cell_angle_alpha 131.42999469
_cell_angle_beta 131.42999469
_cell_angle_gamma 71.13079198
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrCa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66659400
_cell_length_b 5.66659400
_cell_length_c 11.20781600
_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
],
[
3.6109864933165317,
1.2642479043961237,
1.1139891731098777
],
[
0.5026344033472279,
3.7927437131883712,
1.1139891728253337
],
[
2.0568104483318796,
2.528495808792247,
-2.330532877032394
]
] | [
[
5.165162538301184,
0,
-2.33053287674785
],
[
-1.0515416416374241,
5.056991617584495,
-2.330532877316938
],
[
0,
0,
6.8890441
]
] | [
38,
20,
20,
20
] | [
1,
1,
1
] | 0.018732 | 0 | 0.018732 | 139 | 139 | [
"Ca",
"Sr"
] |
mp-5181 | mp-5181 | LuSnPd2 | # generated using pymatgen
data_LuSnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75243639
_cell_length_b 4.75243639
_cell_length_c 4.75243639
_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_LuSnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72096000
_cell_length_b 6.72096000
_cell_length_c 6.72096000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7438204290730734,
1.9401740317557534,
4.75243639
],
[
0,
0,
0
],
[
1.3719102145365365,
0.970087015877876,
2.3762181949999994
],
[
4.11573064360961,
2.9102610476336297,
7.128654584999999
]
] | [
[
4.11573064360961,
0,
2.3762181949999994
],
[
1.371910214536536,
3.880348063511506,
2.3762181949999994
],
[
0,
0,
4.75243639
]
] | [
71,
50,
46,
46
] | [
1,
1,
1
] | -0.902385 | 0 | 0 | 225 | 225 | [
"Lu",
"Pd",
"Sn"
] |
mp-11569 | mp-11569 | SmTl3 | # generated using pymatgen
data_SmTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81835900
_cell_length_b 4.81835900
_cell_length_c 4.81835900
_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_SmTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81835900
_cell_length_b 4.81835900
_cell_length_c 4.81835900
_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,
0,
0
],
[
-1.4751969816232104e-16,
2.4091795,
2.4091795
],
[
2.4091795,
2.4091795,
2.950393963246421e-16
],
[
2.4091795,
0,
2.4091795
]
] | [
[
4.818359,
0,
2.950393963246421e-16
],
[
-2.950393963246421e-16,
4.818359,
2.950393963246421e-16
],
[
0,
0,
4.818359
]
] | [
62,
81,
81,
81
] | [
1,
1,
1
] | -0.275758 | 0 | 0 | 221 | 221 | [
"Sm",
"Tl"
] |
mp-558760 | mp-558760 | SrZrS3 | # generated using pymatgen
data_SrZrS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84618100
_cell_length_b 8.60624400
_cell_length_c 14.06768200
_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_SrZrS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84618100
_cell_length_b 8.60624400
_cell_length_c 14.06768200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.96154525,
0.5754478988160001,
2.51874812369
],
[
2.8846357499999997,
8.030796101184,
11.54893387631
],
[
0.9615452499999997,
4.878569898816,
4.51509287631
],
[
2.8846357499999997,
3.727674101184,
9.55258912369
],
[
2.8846357499999997,
5.781... | [
[
3.846181,
0,
2.355106625295683e-16
],
[
-5.269804583640557e-16,
8.606244,
5.269804583640557e-16
],
[
0,
0,
14.067682
]
] | [
38,
38,
38,
38,
40,
40,
40,
40,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.078007 | 0.5512 | 0.00094 | 62 | 62 | [
"S",
"Sr",
"Zr"
] |
mp-1207575 | mp-1207575 | YbCoGe | # generated using pymatgen
data_YbCoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28840600
_cell_length_b 6.72787000
_cell_length_c 7.13922200
_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_YbCoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28840600
_cell_length_b 6.72787000
_cell_length_c 7.13922200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0721014999999998,
4.60169488325,
7.017683884672
],
[
3.2163045,
2.1261751167500003,
0.12153811532800034
],
[
3.2163045,
1.23775988325,
3.6911491153280007
],
[
1.0721014999999996,
5.49011011675,
3.448072884672001
],
[
1.0721015,
0.4806995836... | [
[
4.288406,
0,
2.625891340672152e-16
],
[
-4.1196322302897517e-16,
6.72787,
4.1196322302897517e-16
],
[
0,
0,
7.139222
]
] | [
70,
70,
70,
70,
27,
27,
27,
27,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.519189 | 0 | 0.004583 | 62 | 62 | [
"Co",
"Ge",
"Yb"
] |
mp-1113530 | mp-1113530 | Rb2AsAuI6 | # generated using pymatgen
data_Rb2AsAuI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.29493106
_cell_length_b 8.29493106
_cell_length_c 8.29493106
_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_Rb2AsAuI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.73080400
_cell_length_b 11.73080400
_cell_length_c 11.73080400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.394540340200194,
1.6931957123802994,
4.147465529999998
],
[
7.183621020600581,
5.079587137140899,
12.442396590000001
],
[
0,
0,
0
],
[
4.789080680400386,
3.3863914247606,
8.29493106
],
[
3.581250587400008,
5.094521123324093,
6.202907972... | [
[
7.183621020600581,
0,
4.147465530000001
],
[
2.394540340200194,
6.772782849521198,
4.147465530000001
],
[
0,
0,
8.29493106
]
] | [
37,
37,
33,
79,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.876964 | 0 | 0.051825 | 225 | 225 | [
"As",
"Au",
"I",
"Rb"
] |
mp-1205863 | mp-1205863 | Rb2ReF6 | # generated using pymatgen
data_Rb2ReF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14804375
_cell_length_b 6.14804375
_cell_length_c 4.90646900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999732
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Rb2ReF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14804375
_cell_length_b 6.14804375
_cell_length_c 4.90646900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.4428153261410017,
3.5495748099099798,
-1.6603073327566541e-7
],
[
1.4636536738590007,
1.7747874049549905,
3.074021791984634
],
[
0,
0,
0
],
[
3.830975901669001,
0.8392579184803065,
1.45363727695011
],
[
1.075493098331002,
4.485104296384663,... | [
[
4.906469,
0,
3.0043457779828576e-16
],
[
2.0384686517581387e-15,
5.324362214864969,
-3.0740221240461003
],
[
0,
0,
6.148043750000001
]
] | [
37,
37,
75,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.779523 | 1.7687 | 0 | 164 | 164 | [
"F",
"Rb",
"Re"
] |
mp-19810 | mp-19810 | TaNiTe2 | # generated using pymatgen
data_TaNiTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26406000
_cell_length_b 7.53306000
_cell_length_c 7.97655600
_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_TaNiTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26406000
_cell_length_b 7.53306000
_cell_length_c 7.97655600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.13203,
0,
6.332133144708
],
[
0,
0,
5.632700855292001
],
[
0,
0,
2.3438551447080003
],
[
3.13203,
0,
1.6444228552920004
],
[
5.35858386294,
6.6696206628,
7.365151085968599e-16
],
[
4.037506137059999,
6.6696206628,
3.9882... | [
[
6.26406,
0,
3.8356305143334844e-16
],
[
-4.61266890839248e-16,
7.53306,
4.61266890839248e-16
],
[
0,
0,
7.976556
]
] | [
73,
73,
73,
73,
28,
28,
28,
28,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.594928 | 0 | 0 | 53 | 53 | [
"Ni",
"Ta",
"Te"
] |
mp-982619 | mp-982619 | Ho3Tm | # generated using pymatgen
data_Ho3Tm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18902004
_cell_length_b 7.18902004
_cell_length_c 5.57878700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000041
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ho3Tm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18902004
_cell_length_b 7.18902004
_cell_length_c 5.57878700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.184090250000002,
5.187578731511834,
-1.7961298912422057
],
[
4.1840902500000015,
2.0765904514436255,
1.485976947368364e-8
],
[
4.184090250000002,
5.187578731511834,
1.7961299654852743
],
[
1.3946967500000005,
1.0382952257218132,
5.390639955793624
],
... | [
[
5.578787,
0,
3.416021821337433e-16
],
[
2.3836186156129198e-15,
6.225873957233646,
-3.594509975448581
],
[
0,
0,
7.18902004
]
] | [
67,
67,
67,
67,
67,
67,
69,
69
] | [
1,
1,
1
] | 0.010006 | 0 | 0.010006 | 194 | 194 | [
"Ho",
"Tm"
] |
mp-9364 | mp-9364 | RbSmS2 | # generated using pymatgen
data_RbSmS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.07211096
_cell_length_b 8.07211096
_cell_length_c 8.07211103
_cell_angle_alpha 29.96485094
_cell_angle_beta 29.96485094
_cell_angle_gamma 29.96484605
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbSmS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17364834
_cell_length_b 4.17364834
_cell_length_c 23.11217768
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.9516354929619437,
1.7855397205213552,
5.11503872092028
],
[
4.5351407087681395,
2.7434532119455337,
7.270169356437439
],
[
1.3681302771557484,
0.8276262290971763,
2.959908085403125
]
] | [
[
4.031766186999707,
0,
1.07898320592028
],
[
1.8715047989241815,
3.5710794410427096,
1.07898320592028
],
[
0,
0,
8.07211103
]
] | [
37,
62,
16,
16
] | [
1,
1,
1
] | -2.080287 | 0.0708 | 0 | 166 | 166 | [
"Rb",
"S",
"Sm"
] |
mp-1225592 | mp-1225592 | DyGa3Cu | # generated using pymatgen
data_DyGa3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11111034
_cell_length_b 6.11111034
_cell_length_c 6.11111034
_cell_angle_alpha 141.01775443
_cell_angle_beta 141.01775443
_cell_angle_gamma 56.31119460
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_DyGa3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07807600
_cell_length_b 4.07807600
_cell_length_c 10.77595799
_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
],
[
2.0623297809329304,
2.3391191498623223,
-0.2844018204796505
],
[
1.300434910356799,
1.4749688580790592,
3.6741239162196164
],
[
2.7628784261712114,
0.9535220019853454,
1.6948610479734831
],
[
0.5998862651185174,
2.860566005956037... | [
[
3.844374506697558,
0,
-1.3606941219230164
],
[
-0.4816098154078294,
3.8140880079413826,
-1.3606941223370181
],
[
0,
0,
6.11111034
]
] | [
66,
31,
31,
31,
29
] | [
1,
1,
1
] | -0.457302 | 0 | 0 | 119 | 119 | [
"Cu",
"Dy",
"Ga"
] |
mp-1105483 | mp-1105483 | Ce3Sn6Ru | # generated using pymatgen
data_Ce3Sn6Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.60933574
_cell_length_b 8.60933574
_cell_length_c 13.31656300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 147.92698796
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ce3Sn6Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75665400
_cell_length_b 16.54862200
_cell_length_c 13.31656300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-2.4575761244767007e-15,
6.581585554714002,
9.987422250000002
],
[
2.3783270003999504,
1.6927254476118045,
3.329140750000001
],
[
2.37832700039995,
1.6715101142018414,
7.915578112208002
],
[
-2.507737010528465e-15,
6.602800888123967,
5.400984887792
],
... | [
[
4.7566540007999025,
0,
1.3474504132092366e-15
],
[
-2.3783270003999544,
8.274311002325808,
5.271697728387955e-16
],
[
0,
0,
13.316563
]
] | [
58,
58,
58,
58,
58,
58,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
44,
44
] | [
1,
1,
1
] | -0.562961 | 0 | 0.029756 | 63 | 63 | [
"Ce",
"Ru",
"Sn"
] |
mp-1225082 | mp-1225082 | Gd3Y(FeO3)4 | # generated using pymatgen
data_Gd3Y(FeO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74537600
_cell_length_b 5.39061700
_cell_length_c 5.66079815
_cell_angle_alpha 89.98665986
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Gd3Y(FeO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39061700
_cell_length_b 7.74537600
_cell_length_c 5.66079815
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.01334014
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.09362859144061687,
5.29751062433786,
7.745376
],
[
2.786067825204201,
3.184357375411966,
3.8726880000000006
],
[
5.2987799314579425,
0.35963049672180264,
3.8726880000000006
],
[
2.606931314252303,
2.4626848820218235,
7.745376
],
[
2.69750505329... | [
[
5.390617,
0,
3.3008009272396537e-16
],
[
0.0013180000305793446,
5.660797996565443,
3.466239167508379e-16
],
[
0,
0,
7.745376
]
] | [
64,
64,
64,
39,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.808115 | 1.5622 | 0.005068 | 6 | 6 | [
"Fe",
"Gd",
"O",
"Y"
] |
mp-1219680 | mp-1219680 | Rb(Nb3S4)2 | # generated using pymatgen
data_Rb(Nb3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40982200
_cell_length_b 9.76613629
_cell_length_c 9.76574830
_cell_angle_alpha 120.00215630
_cell_angle_beta 90.00075188
_cell_angle_gamma 89.99916253
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Rb(Nb3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.76568615
_cell_length_b 9.76568615
_cell_length_c 3.40982200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.704910999817877,
1.0087437255051181e-21,
-0.000024920017272427946
],
[
2.554526802517329,
7.51653309878469,
0.6730429300634738
],
[
2.5545291703558792,
4.116441754459533,
1.2906961981708673
],
[
2.5545077096051303,
5.2814636633418734,
-1.96330957795562... | [
[
3.409821999635754,
0,
-0.00004984003454485589
],
[
-0.000056778067948521624,
8.45720234388836,
-4.882943853667154
],
[
0,
0,
9.766136290000002
]
] | [
37,
41,
41,
41,
41,
41,
41,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.397785 | 0 | 0 | 147 | 147 | [
"Nb",
"Rb",
"S"
] |
mp-1027579 | mp-1027579 | TeMo2SeS2 | # generated using pymatgen
data_TeMo2SeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30852638
_cell_length_b 3.30852638
_cell_length_c 38.97608400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000753
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_TeMo2SeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30852638
_cell_length_b 3.30852638
_cell_length_c 38.97608400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.6542630017185258,
0.955089334291773,
22.559708203955996
],
[
1.6542630017185258,
0.955089334291773,
18.733309109424
],
[
0,
0,
35.31895803828
],
[
0,
0,
20.644540364447998
],
[
1.6542630017185258,
0.955089334291773,
28.032651967068002
... | [
[
3.308526003437051,
0,
9.372291383176214e-16
],
[
-1.6542630017185258,
2.865268002875319,
2.02588812058079e-16
],
[
0,
0,
38.976084
]
] | [
52,
52,
42,
42,
42,
42,
34,
34,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.935119 | 0.3322 | 0.051768 | 156 | 156 | [
"Mo",
"S",
"Se",
"Te"
] |
mp-1220915 | mp-1220915 | NaSmF4 | # generated using pymatgen
data_NaSmF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13256600
_cell_length_b 7.12323394
_cell_length_c 7.12924890
_cell_angle_alpha 62.12517013
_cell_angle_beta 64.59345475
_cell_angle_gamma 64.62390815
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaSmF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13256600
_cell_length_b 7.12323394
_cell_length_c 7.12924890
_cell_angle_alpha 62.12517013
_cell_angle_beta 64.59345475
_cell_angle_gamma 64.62390815
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.570290781986717,
2.9732995336429187,
4.505739719818365
],
[
3.6958090122369915,
0.06791402739092317,
6.598154112475228
],
[
2.595706939531923,
2.553854679561392,
8.783543320156351
],
[
1.8052903458594876,
6.026461715099192,
10.448693517585665
],
[
... | [
[
5.539462772323701,
0,
2.6311058394515054
],
[
1.797710748901362,
6.03465677900508,
3.3304076907880877
],
[
0,
0,
7.1292489
]
] | [
11,
11,
11,
62,
62,
62,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.974214 | 0 | 0 | 1 | 1 | [
"F",
"Na",
"Sm"
] |
mp-1187596 | mp-1187596 | TmGaPd2 | # generated using pymatgen
data_TmGaPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64437775
_cell_length_b 4.64437775
_cell_length_c 4.64437775
_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_TmGaPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56814200
_cell_length_b 6.56814200
_cell_length_c 6.56814200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.340716372090404,
0.94802963835295,
2.3221888749999997
],
[
4.022149116271213,
2.8440889150588538,
6.966566625
],
[
2.681432744180808,
1.896059276705902,
4.6443777499999985
],
[
0,
0,
0
]
] | [
[
4.022149116271213,
0,
2.3221888749999997
],
[
1.3407163720904054,
3.7921185534118047,
2.3221888749999997
],
[
0,
0,
4.64437775
]
] | [
69,
31,
46,
46
] | [
1,
1,
1
] | -0.850657 | 0 | 0.018587 | 225 | 225 | [
"Ga",
"Pd",
"Tm"
] |
mp-862864 | mp-862864 | Pa3Ge | # generated using pymatgen
data_Pa3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48686700
_cell_length_b 4.48686700
_cell_length_c 4.48686700
_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_Pa3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48686700
_cell_length_b 4.48686700
_cell_length_c 4.48686700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
2.2434335,
0,
2.2434335
],
[
-1.3737068274374717e-16,
2.2434335,
2.2434335
],
[
2.2434335,
2.2434335,
2.7474136548749435e-16
],
[
0,
0,
0
]
] | [
[
4.486867,
0,
2.7474136548749435e-16
],
[
-2.7474136548749435e-16,
4.486867,
2.7474136548749435e-16
],
[
0,
0,
4.486867
]
] | [
91,
91,
91,
32
] | [
1,
1,
1
] | -0.290771 | 0 | 0 | 221 | 221 | [
"Pa",
"Ge"
] |
mp-1207026 | mp-1207026 | Y2Ge6Pt | # generated using pymatgen
data_Y2Ge6Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11539800
_cell_length_b 4.12592200
_cell_length_c 11.14198994
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.64245690
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Y2Ge6Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11539800
_cell_length_b 21.90066799
_cell_length_c 4.12592200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.149835619428511,
2.062961,
5.620291201169269
],
[
0.4678276837599067,
2.062961,
2.489610672051425
],
[
1.9961556529039879,
2.062961,
10.622811296829255
],
[
1.5350379739627216,
2.062961,
8.168908857073415
],
[
4.016878255336862,
0,
10.2... | [
[
4.04460808839087,
0,
-0.7600303347414159
],
[
-2.526398585415823e-16,
4.125922,
2.526398585415823e-16
],
[
0,
0,
11.14198994
]
] | [
39,
39,
32,
32,
32,
32,
32,
32,
78
] | [
1,
1,
1
] | -0.538764 | 0 | 0.060474 | 38 | 38 | [
"Ge",
"Pt",
"Y"
] |
mp-22666 | mp-22666 | NdCu3(RuO3)4 | # generated using pymatgen
data_NdCu3(RuO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52413483
_cell_length_b 6.52413483
_cell_length_c 6.52413483
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_NdCu3(RuO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53342200
_cell_length_b 7.53342200
_cell_length_c 7.53342200
_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
],
[
-8.881784197001252e-16,
5.32693378205888,
-4.440892098500626e-16
],
[
-1.5377533268543988,
2.66346689102944,
2.1747116102410495
],
[
1.5377533268543981,
2.66346689102944,
-2.17471161024105
],
[
1.5377533268543981,
2.6634668910294... | [
[
6.151013307417594,
0,
-2.1747116109642
],
[
-3.075506653708798,
5.32693378205888,
-2.174711609517901
],
[
0,
0,
6.52413483
]
] | [
60,
29,
29,
29,
44,
44,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.551251 | 0 | 0.035851 | 204 | 204 | [
"Cu",
"Nd",
"O",
"Ru"
] |
mp-1186509 | mp-1186509 | Pm2GaRu | # generated using pymatgen
data_Pm2GaRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07167955
_cell_length_b 5.07167955
_cell_length_c 5.07167955
_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_Pm2GaRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17243800
_cell_length_b 7.17243800
_cell_length_c 7.17243800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.39220333015403,
3.1057567591020496,
7.607519324999999
],
[
1.46406777671801,
1.0352522530340162,
2.535839775
],
[
2.92813555343602,
2.0705045060680325,
5.071679549999999
],
[
0,
0,
0
]
] | [
[
4.392203330154031,
0,
2.5358397749999995
],
[
1.4640677767180097,
4.141009012136067,
2.535839775
],
[
0,
0,
5.07167955
]
] | [
61,
61,
31,
44
] | [
1,
1,
1
] | -0.33134 | 0 | 0 | 225 | 225 | [
"Ga",
"Pm",
"Ru"
] |
mp-1226413 | mp-1226413 | Cr2FeSeS3 | # generated using pymatgen
data_Cr2FeSeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16640459
_cell_length_b 7.16640459
_cell_length_c 7.16640459
_cell_angle_alpha 119.94264863
_cell_angle_beta 119.76140209
_cell_angle_gamma 90.25656260
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Cr2FeSeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17261600
_cell_length_b 7.19223400
_cell_length_c 10.11211000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.517305370536253,
4.371759069237285,
2.6250150677956556
],
[
3.645355400803763,
1.429600985116575,
0.8597552885192603
],
[
-1.4847547887720498,
4.392969905478566,
-0.8906587430241064
],
[
1.512866325943548,
4.392964044512486,
0.8420171945323481
],
... | [
[
6.20987199763627,
0,
-3.576988190639729
],
[
-4.123760612800945,
5.860966079381166,
-0.03209006431918208
],
[
0,
0,
7.16640459
]
] | [
24,
24,
24,
24,
26,
26,
34,
34,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.814054 | 0 | 0.068753 | 44 | 44 | [
"Cr",
"Fe",
"S",
"Se"
] |
mp-560119 | mp-560119 | TbCl2F | # generated using pymatgen
data_TbCl2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34969851
_cell_length_b 5.34969851
_cell_length_c 6.86129984
_cell_angle_alpha 73.66071338
_cell_angle_beta 73.66071338
_cell_angle_gamma 66.39326349
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbCl2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.95321800
_cell_length_b 5.85807000
_cell_length_c 6.86129984
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.64507358
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.354980817400366,
1.1207960377689636,
3.2203276255483546
],
[
2.5699306867970146,
3.6901894183446458,
6.650977545548354
],
[
4.677079593906534,
3.4473597384327674,
4.776563819713176
],
[
2.2478319102908473,
1.3636257176808413,
5.094741351383533
],
[... | [
[
5.13363819572324,
0,
1.5050026655483537
],
[
1.7912733084741412,
4.810985456113609,
1.5050026655483537
],
[
0,
0,
6.86129984
]
] | [
65,
65,
17,
17,
17,
17,
9,
9
] | [
1,
1,
1
] | -3.300696 | 4.9106 | 0.00433 | 15 | 15 | [
"Tb",
"Cl",
"F"
] |
mp-1213974 | mp-1213974 | CaBiAu4 | # generated using pymatgen
data_CaBiAu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71356280
_cell_length_b 5.71356280
_cell_length_c 5.71356280
_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_CaBiAu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.08019800
_cell_length_b 8.08019800
_cell_length_c 8.08019800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.948090530917748,
3.4988283683368846,
8.5703442
],
[
0,
0,
0
],
[
4.944290397390005,
1.750757734261884,
5.7135628
],
[
3.298730319338853,
4.07793111434155,
5.713562799999999
],
[
2.475950280313278,
1.7507577342618836,
4.2884659689542
]... | [
[
4.9480905309177485,
0,
2.8567813999999996
],
[
1.649363510305915,
4.665104491115845,
2.856781399999999
],
[
0,
0,
5.713562799999999
]
] | [
20,
83,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.416993 | 0 | 0 | 216 | 216 | [
"Au",
"Bi",
"Ca"
] |
mp-1226780 | mp-1226780 | Ce2NiPt | # generated using pymatgen
data_Ce2NiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76112645
_cell_length_b 5.76112645
_cell_length_c 4.31313300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 141.98698452
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ce2NiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75251600
_cell_length_b 10.89407800
_cell_length_c 4.31313300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.4883732251427378,
8.202155621089115e-34,
1.4178156754660474
],
[
3.0714932790264773,
2.1565665,
3.155847482835
],
[
1.4578499570241623,
8.202155621089115e-34,
4.23234201863185
],
[
2.0781566856188274,
2.1565665,
0.2720526295528939
]
] | [
[
3.5479347994387025,
0,
-1.2221026968322057
],
[
6.936046868367739e-16,
4.313133,
2.6410322613734105e-16
],
[
0,
0,
5.76112645
]
] | [
58,
58,
28,
78
] | [
1,
1,
1
] | -0.692869 | 0 | 0.006686 | 38 | 38 | [
"Ce",
"Ni",
"Pt"
] |
mp-1189464 | mp-1189464 | ZrTl2PbSe4 | # generated using pymatgen
data_ZrTl2PbSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.13047569
_cell_length_b 9.13047569
_cell_length_c 7.17638452
_cell_angle_alpha 73.44196247
_cell_angle_beta 73.44196247
_cell_angle_gamma 56.31444042
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_ZrTl2PbSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.09987800
_cell_length_b 8.61720800
_cell_length_c 7.17638452
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.85897547
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.6615961047127081,
6.564412695055252,
-4.070142511366583
],
[
5.00819147793999,
0.9361874009875869,
-2.0414264741269803
],
[
1.3963232728840422,
2.832444113668561,
2.5103503118325015
],
[
0.5296441799425373,
6.556792085357673,
0.5072319261185111
],
... | [
[
6.878790983166891,
0,
-2.0451722149485376
],
[
-1.2090034005141939,
7.50060009604284,
-4.066396770545025
],
[
0,
0,
9.130475690000003
]
] | [
40,
40,
81,
81,
81,
81,
82,
82,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.054756 | 1.0205 | 0 | 15 | 15 | [
"Pb",
"Se",
"Tl",
"Zr"
] |
mp-1187356 | mp-1187356 | TbNd | # generated using pymatgen
data_TbNd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63455615
_cell_length_b 3.63455615
_cell_length_c 5.93940300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000272
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TbNd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63455615
_cell_length_b 3.63455615
_cell_length_c 5.93940300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
0,
0,
0
],
[
1.8172780002866358,
1.049206000172248,
2.969701500000001
]
] | [
[
3.634556000573271,
0,
1.029585919846387e-15
],
[
-1.8172780002866356,
3.1476180005167445,
2.225523777709414e-16
],
[
0,
0,
5.939403
]
] | [
65,
60
] | [
1,
1,
1
] | 0.029724 | 0 | 0.029724 | 187 | 187 | [
"Nd",
"Tb"
] |
mp-1186044 | mp-1186044 | Mn7BiO12 | # generated using pymatgen
data_Mn7BiO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57196195
_cell_length_b 6.57196195
_cell_length_c 6.57196195
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Mn7BiO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58864800
_cell_length_b 7.58864800
_cell_length_c 7.58864800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.647078861446377,
2.682992231006708,
-7.28450633147304e-10
],
[
1.5490262871487916,
2.682992231006708,
4.381307966423851
],
[
-5.442254897516833e-16,
5.365984462013416,
-7.296343473850442e-16
],
[
-5.442254897516833e-16,
5.365984462013416,
3.285980975
... | [
[
6.19610514859517,
0,
-2.190653984304601
],
[
-3.098052574297586,
5.365984462013417,
-2.1906539828477
],
[
0,
0,
6.57196195
]
] | [
25,
25,
25,
25,
25,
25,
25,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.934022 | 0 | 0.041256 | 204 | 204 | [
"Bi",
"Mn",
"O"
] |
mp-27690 | mp-27690 | Sr3Zr2O7 | # generated using pymatgen
data_Sr3Zr2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.98071041
_cell_length_b 10.98071041
_cell_length_c 10.98071041
_cell_angle_alpha 157.99540016
_cell_angle_beta 157.99540016
_cell_angle_gamma 31.31667962
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Sr3Zr2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19130200
_cell_length_b 4.19130200
_cell_length_c 21.14639401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9793725527296209,
2.055661762353568,
-0.7999032765213979
],
[
2.7172945166225397,
2.8220248013295524,
2.9955627076822258
],
[
1.2414505888367018,
1.2892987233775843,
6.3853411492749785
],
[
3.5612791793809224,
3.69853842017949,
7.336557061326167
],
... | [
[
4.114263872243014,
0,
-0.7999032768927493
],
[
-0.15551876678377227,
4.111323524707136,
-0.7999032761500465
],
[
0,
0,
10.98071041
]
] | [
38,
38,
38,
40,
40,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.5259 | 3.132 | 0.03882 | 139 | 139 | [
"O",
"Sr",
"Zr"
] |
mp-42190 | mp-42190 | K2NaTiOF5 | # generated using pymatgen
data_K2NaTiOF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99689063
_cell_length_b 5.99689063
_cell_length_c 5.99689063
_cell_angle_alpha 120.19657139
_cell_angle_beta 120.19657139
_cell_angle_gamma 89.65986424
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_K2NaTiOF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97906400
_cell_length_b 5.97906400
_cell_length_c 8.50602000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.4683349177820744,
1.2362673564660278,
0.034311060282992675
],
[
0.01973110107853137,
3.6820259048108057,
0.03431106052952747
],
[
1.7345034568473316,
2.445709633173811,
3.0161851229159105
],
[
0.07006493393456982,
0.09879397080183895,
0.121838218619437... | [
[
5.183141964313827,
0,
-2.980645182421668
],
[
-1.7140656690932587,
4.891517096689555,
-2.9806451819285975
],
[
0,
0,
5.99689063
]
] | [
19,
19,
11,
22,
8,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.32634 | 3.964 | 0 | 107 | 107 | [
"F",
"K",
"Na",
"O",
"Ti"
] |
mp-570213 | mp-570213 | LiMgBi | # generated using pymatgen
data_LiMgBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84327416
_cell_length_b 4.84327416
_cell_length_c 4.84327416
_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_LiMgBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84942400
_cell_length_b 6.84942400
_cell_length_c 6.84942400
_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
],
[
2.7962656400351578,
1.977258396067803,
4.84327416
],
[
4.194398460052737,
2.9658875941017033,
7.26491124
]
] | [
[
4.194398460052738,
0,
2.4216370800000004
],
[
1.3981328200175793,
3.954516792135604,
2.4216370800000004
],
[
0,
0,
4.84327416
]
] | [
3,
12,
83
] | [
1,
1,
1
] | -0.406792 | 0.3587 | 0 | 216 | 216 | [
"Li",
"Mg",
"Bi"
] |
mp-27335 | mp-27335 | NaAlSi | # generated using pymatgen
data_NaAlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13932500
_cell_length_b 4.13932500
_cell_length_c 7.31004200
_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_NaAlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13932500
_cell_length_b 4.13932500
_cell_length_c 7.31004200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.2673027779701546e-16,
2.0696625,
2.6630921608520004
],
[
2.0696625,
0,
4.646949839148
],
[
0,
0,
0
],
[
2.0696625,
2.0696625,
2.5346055559403093e-16
],
[
-1.2673027779701546e-16,
2.0696625,
5.788559098288
],
[
2.0696625,
0,... | [
[
4.139325,
0,
2.5346055559403093e-16
],
[
-2.5346055559403093e-16,
4.139325,
2.5346055559403093e-16
],
[
0,
0,
7.310042
]
] | [
11,
11,
13,
13,
14,
14
] | [
1,
1,
1
] | -0.071779 | 0 | 0 | 129 | 129 | [
"Na",
"Al",
"Si"
] |
mp-1077393 | mp-1077393 | TmB2Ir3 | # generated using pymatgen
data_TmB2Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46035909
_cell_length_b 5.46035909
_cell_length_c 3.13785400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001320
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmB2Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46035909
_cell_length_b 5.46035909
_cell_length_c 3.13785400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.568927,
0,
9.606907143229297e-17
],
[
1.5689270000000006,
1.5762696855789804,
2.730179908146491
],
[
1.568927000000001,
3.1525393711579603,
7.262929810632598e-7
],
[
3.137854000000001,
2.3644045283684703,
1.3650903172197362
],
[
3.1378540000000... | [
[
3.137854,
0,
1.9213814286458594e-16
],
[
1.8104570337825324e-15,
4.7288090567369405,
-2.730178455560529
],
[
0,
0,
5.460359090000001
]
] | [
69,
5,
5,
77,
77,
77
] | [
1,
1,
1
] | -0.695966 | 0 | 0 | 191 | 191 | [
"B",
"Ir",
"Tm"
] |
mp-1189270 | mp-1189270 | LuB2Os | # generated using pymatgen
data_LuB2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26280000
_cell_length_b 5.81916300
_cell_length_c 6.30594700
_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_LuB2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26280000
_cell_length_b 5.81916300
_cell_length_c 6.30594700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3157,
0.06171222361499999,
2.103077466129
],
[
1.3156999999999999,
2.9712937236149997,
1.0498960338710002
],
[
3.9471,
5.757450776384999,
4.2028695338710005
],
[
3.9471000000000003,
2.847869276385,
5.256050966129
],
[
0.4309970059999999,
2.... | [
[
5.2628,
0,
3.222535587276345e-16
],
[
-3.5632096708333547e-16,
5.819163,
3.5632096708333547e-16
],
[
0,
0,
6.305947
]
] | [
71,
71,
71,
71,
5,
5,
5,
5,
5,
5,
5,
5,
76,
76,
76,
76
] | [
1,
1,
1
] | -0.638258 | 0 | 0 | 62 | 62 | [
"B",
"Lu",
"Os"
] |
mp-6624 | mp-6624 | Tb2Fe2Si2C | # generated using pymatgen
data_Tb2Fe2Si2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65037778
_cell_length_b 5.65037778
_cell_length_c 6.76516419
_cell_angle_alpha 53.45667286
_cell_angle_beta 53.45667286
_cell_angle_gamma 40.79489898
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Tb2Fe2Si2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.59216999
_cell_length_b 3.93865600
_cell_length_c 6.76516419
_cell_angle_alpha 90.00000000
_cell_angle_beta 129.43949889
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.2333397104934871,
3.516396072348514,
2.3407861462865696
],
[
3.961984780329636,
1.6855579502033433,
6.314776479490019
],
[
2.317201236903154,
4.194814108153637,
5.08532013829908
],
[
2.8781232539199695,
1.00713991439822,
3.5702424874775085
],
[
... | [
[
3.693642730263798,
0,
1.3674847155692529
],
[
1.5016817605593256,
5.201954022551857,
1.615981217086925
],
[
0,
0,
5.672096693120411
]
] | [
65,
65,
26,
26,
14,
14,
6
] | [
1,
1,
1
] | -0.664663 | 0 | 0 | 12 | 12 | [
"Tb",
"Fe",
"Si",
"C"
] |
mp-1227079 | mp-1227079 | CaPrCoO4 | # generated using pymatgen
data_CaPrCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67865861
_cell_length_b 6.67865861
_cell_length_c 6.67865861
_cell_angle_alpha 146.96828069
_cell_angle_beta 146.96828069
_cell_angle_gamma 47.41075012
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CaPrCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79722800
_cell_length_b 3.79722800
_cell_length_c 12.23029200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.126921741582495,
2.3229182433335667,
0.4944170766262906
],
[
1.1896107822658641,
1.2992337868226695,
4.0119803244245436
],
[
0.016924472547441442,
0.01848406797045524,
0.05707803919889439
],
[
2.7581843126908305,
3.012351857223931,
2.623359628751113
... | [
[
3.640558479997585,
0,
-1.07947877889456
],
[
-0.3200812291752497,
3.626460264950999,
-1.0794787787757585
],
[
0,
0,
6.67865861
]
] | [
20,
59,
27,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.713708 | 0.97 | 0.035423 | 107 | 107 | [
"Ca",
"Co",
"O",
"Pr"
] |
mp-867167 | mp-867167 | LiCa2Tl | # generated using pymatgen
data_LiCa2Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47106477
_cell_length_b 5.47106477
_cell_length_c 5.47106477
_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_LiCa2Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73725400
_cell_length_b 7.73725400
_cell_length_c 7.73725400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1587207177133774,
2.2335528393695685,
5.471064769999999
],
[
1.5793603588566891,
1.116776419684784,
2.735532384999999
],
[
4.738081076570067,
3.350329259054352,
8.206597154999999
],
[
0,
0,
0
]
] | [
[
4.738081076570067,
0,
2.735532385000001
],
[
1.5793603588566891,
4.467105678739136,
2.7355323850000004
],
[
0,
0,
5.47106477
]
] | [
3,
20,
20,
81
] | [
1,
1,
1
] | -0.285765 | 0 | 0 | 225 | 225 | [
"Li",
"Ca",
"Tl"
] |
mp-1095532 | mp-1095532 | VSiNi | # generated using pymatgen
data_VSiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54157100
_cell_length_b 5.97488800
_cell_length_c 6.92220000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_VSiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54157100
_cell_length_b 5.97488800
_cell_length_c 6.92220000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
0.88539275,
0.15979837956,
2.3062416852000003
],
[
0.8853927499999997,
3.14724237956,
1.1548583148000002
],
[
2.6561782499999995,
5.81508962044,
4.615958314800001
],
[
2.65617825,
2.82764562044,
5.7673416852
],
[
0.8853927499999998,
1.6090791... | [
[
3.541571,
0,
2.1685867945515453e-16
],
[
-3.658563732231965e-16,
5.974888,
3.658563732231965e-16
],
[
0,
0,
6.9222
]
] | [
23,
23,
23,
23,
14,
14,
14,
14,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.563744 | 0 | 0 | 62 | 62 | [
"Ni",
"Si",
"V"
] |
mp-10966 | mp-10966 | Tb2Cu(GeO3)4 | # generated using pymatgen
data_Tb2Cu(GeO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99112500
_cell_length_b 7.31600589
_cell_length_c 8.04406403
_cell_angle_alpha 113.73381837
_cell_angle_beta 86.83751459
_cell_angle_gamma 103.21467038
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Tb2Cu(GeO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99112500
_cell_length_b 7.31600589
_cell_length_c 8.04406403
_cell_angle_alpha 113.73381837
_cell_angle_beta 86.83751459
_cell_angle_gamma 103.21467038
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
1.3953561004231816,
5.020562221819909,
5.911622569496912
],
[
5.100463679354359,
1.50371553810824,
5.352396466363277
],
[
0,
0,
0
],
[
3.946148902277948,
5.418138659954411,
8.84015625708896
],
[
2.549670877499593,
1.1061390999737384,
2.42... | [
[
4.98352401307698,
0,
0.27534919050201745
],
[
1.5122957667005608,
6.524277759928149,
2.9446058153581722
],
[
0,
0,
8.04406403
]
] | [
65,
65,
29,
32,
32,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.518604 | 0.7129 | 0.005198 | 2 | 2 | [
"Cu",
"Ge",
"O",
"Tb"
] |
mp-556 | mp-556 | ZrNi | # generated using pymatgen
data_ZrNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25112139
_cell_length_b 5.25112139
_cell_length_c 4.08555900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 143.30730163
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | # generated using pymatgen
data_ZrNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30569000
_cell_length_b 9.96842601
_cell_length_c 4.08555900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr... | [
[
1.1313355444653792,
3.06416925,
3.411582651978332
],
[
2.0063300825359986,
1.0213897499999998,
0.7990384738948548
],
[
0.2596292799718565,
3.06416925,
0.7829213462184427
],
[
2.878036347029522,
1.0213897499999998,
3.427699779654744
]
] | [
[
3.137665627001377,
0,
-1.0405002641268137
],
[
6.570079964490229e-16,
4.085559,
2.5016833760388306e-16
],
[
0,
0,
5.25112139
]
] | [
40,
40,
28,
28
] | [
1,
1,
1
] | -0.455734 | 0 | 0 | 63 | 63 | [
"Zr",
"Ni"
] |
mp-1106228 | mp-1106228 | Tb7NiI12 | # generated using pymatgen
data_Tb7NiI12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.70655619
_cell_length_b 9.70655619
_cell_length_c 9.70655709
_cell_angle_alpha 107.41701213
_cell_angle_beta 107.41701213
_cell_angle_gamma 107.41700862
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Tb7NiI12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.64728254
_cell_length_b 15.64728254
_cell_length_c 10.65095210
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
-0.10524041751767924,
0.8348195504154319,
2.521453793940709
],
[
-0.2594947931911707,
2.503420287226235,
-0.8551471622489055
],
[
2.6452387215831745,
0.26147513327637717,
0.008368746571138612
],
[
5.410303798735682,
7.539083837138667,
1.3742907126064423
... | [
[
9.2615251092692,
0,
-2.9054062917264236
],
[
-3.9564617280511967,
8.373903387554098,
-2.905406291726423
],
[
0,
0,
9.70655709
]
] | [
65,
65,
65,
65,
65,
65,
65,
28,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.446538 | 0.0282 | 0 | 148 | 148 | [
"I",
"Ni",
"Tb"
] |
mp-972185 | mp-972185 | Tl3Hg | # generated using pymatgen
data_Tl3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92779500
_cell_length_b 4.92779500
_cell_length_c 4.92779500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_Tl3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92779500
_cell_length_b 4.92779500
_cell_length_c 4.92779500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
-1.5087020934010827e-16,
2.4638975,
2.4638975
],
[
2.4638975,
0,
2.4638975
],
[
2.4638975,
2.4638975,
3.0174041868021655e-16
],
[
0,
0,
0
]
] | [
[
4.927795,
0,
3.0174041868021655e-16
],
[
-3.0174041868021655e-16,
4.927795,
3.0174041868021655e-16
],
[
0,
0,
4.927795
]
] | [
81,
81,
81,
80
] | [
1,
1,
1
] | 0.007963 | 0 | 0.020191 | 221 | 221 | [
"Tl",
"Hg"
] |
mp-1180309 | mp-1180309 | Mn2Al3 | # generated using pymatgen
data_Mn2Al3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39507200
_cell_length_b 6.39507200
_cell_length_c 6.39507200
_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_Mn2Al3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39507200
_cell_length_b 6.39507200
_cell_length_c 6.39507200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1453893705599996,
5.2496826294400005,
2.05214662944
],
[
2.0521466294399997,
1.1453893705599998,
5.2496826294400005
],
[
5.2496826294400005,
2.0521466294399997,
1.1453893705600002
],
[
4.34292537056,
4.34292537056,
4.342925370560001
],
[
3.6509... | [
[
6.395072,
0,
3.915852227558431e-16
],
[
-3.915852227558431e-16,
6.395072,
3.915852227558431e-16
],
[
0,
0,
6.395072
]
] | [
25,
25,
25,
25,
25,
25,
25,
25,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.245704 | 0 | 0.028598 | 213 | 213 | [
"Al",
"Mn"
] |
mp-1188871 | mp-1188871 | Pr2Cu2O5 | # generated using pymatgen
data_Pr2Cu2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88698200
_cell_length_b 5.57267700
_cell_length_c 10.34920900
_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_Pr2Cu2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88698200
_cell_length_b 5.57267700
_cell_length_c 10.34920900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9434909999999999,
4.578784484372999,
1.4647132005610002
],
[
1.943491,
0.993892515627,
8.884495799439
],
[
1.943491,
1.792445984373,
3.709891299439
],
[
1.9434909999999999,
3.780231015627,
6.6393177005610005
],
[
-2.725733095942916e-16,
4.4... | [
[
3.886982,
0,
2.3800900323216885e-16
],
[
-3.412280525366037e-16,
5.572677,
3.412280525366037e-16
],
[
0,
0,
10.349209
]
] | [
59,
59,
59,
59,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.439799 | 0 | 0.059672 | 55 | 55 | [
"Cu",
"O",
"Pr"
] |
mp-1188124 | mp-1188124 | LiAl(PS3)2 | # generated using pymatgen
data_LiAl(PS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23430541
_cell_length_b 6.23430541
_cell_length_c 12.36906159
_cell_angle_alpha 87.42908259
_cell_angle_beta 87.42908259
_cell_angle_gamma 113.31352764
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_LiAl(PS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85341400
_cell_length_b 10.41618800
_cell_length_c 12.36906159
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.68097926
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
-1.1531509418858368,
4.840308420696486,
2.81261990597712
],
[
4.898835710130863,
0.8716371879309369,
8.997150700977118
],
[
2.0172604178795206,
2.7612687461226684,
2.81261990597712
],
[
1.7284243503655041,
2.950676862504754,
8.997150700977118
],
[
... | [
[
6.228030374382112,
0,
-0.2796454915228797
],
[
-2.482345606137088,
5.711945608627422,
-0.27964549152287976
],
[
0,
0,
12.36906159
]
] | [
3,
3,
13,
13,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.949157 | 2.7628 | 0 | 15 | 15 | [
"Al",
"Li",
"P",
"S"
] |
mp-1209994 | mp-1209994 | Nd6Ni2Sn | # generated using pymatgen
data_Nd6Ni2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.75320336
_cell_length_b 8.75320336
_cell_length_c 8.75320336
_cell_angle_alpha 113.42793102
_cell_angle_beta 108.51903543
_cell_angle_gamma 106.54600106
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Nd6Ni2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.60785000
_cell_length_b 10.22575201
_cell_length_c 10.46888201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.7720895660307214,
5.431322677113614,
6.015935719264674
],
[
5.5667560769369135,
1.6473114102824662,
-2.5357037457783185
],
[
3.1583775113012007,
5.431322677113614,
0.8109174205167966
],
[
0.6362889996049912,
1.6473114102824657,
2.669314552969558
],
... | [
[
8.299946598071365,
0,
-2.780189836826113
],
[
-4.505280087165174,
7.078634087396081,
-2.4927815496875323
],
[
0,
0,
8.75320336
]
] | [
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
28,
28,
28,
28,
50,
50
] | [
1,
1,
1
] | -0.312721 | 0 | 0.038302 | 71 | 71 | [
"Nd",
"Ni",
"Sn"
] |
mp-1221815 | mp-1221815 | Mn3SiW2 | # generated using pymatgen
data_Mn3SiW2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78090819
_cell_length_b 4.78090819
_cell_length_c 7.73291200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000262
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn3SiW2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78090819
_cell_length_b 4.78090819
_cell_length_c 7.73291200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.524195816950687e-16,
1.4209397578421676,
1.9332280000000002
],
[
-1.1598817473185192,
3.4299139810468917,
1.9332280000000004
],
[
1.1598817473185186,
3.4299139810468917,
1.933228000000001
],
[
2.3904540003349433,
2.7194482425138076,
5.799684000000001
... | [
[
4.780908000669886,
0,
1.3543210121935834e-15
],
[
-2.3904540003349433,
4.140388000355975,
2.927461955950433e-16
],
[
0,
0,
7.732912
]
] | [
25,
25,
25,
25,
25,
25,
14,
14,
74,
74,
74,
74
] | [
1,
1,
1
] | -0.239167 | 0 | 0 | 194 | 194 | [
"Mn",
"Si",
"W"
] |
mp-1216202 | mp-1216202 | Y(CuSe)3 | # generated using pymatgen
data_Y(CuSe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77748845
_cell_length_b 7.77748845
_cell_length_c 7.77748941
_cell_angle_alpha 53.76491288
_cell_angle_beta 53.76491288
_cell_angle_gamma 53.76491582
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y(CuSe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03336404
_cell_length_b 7.03336404
_cell_length_c 19.89973252
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
7.172460646861827,
4.855354951529499,
9.184039231092765
],
[
1.4314085026691734,
0.9689835473878878,
4.953886386495386
],
[
6.727834930521755,
1.624349763963071,
4.949891921366493
],
[
3.208553916043986,
3.6461873331232555,
3.85965273124191
],
[
... | [
[
6.273310380255313,
0,
3.1802181037940747
],
[
2.330558769275688,
5.824338498917387,
3.1802181037940747
],
[
0,
0,
7.77748941
]
] | [
39,
39,
29,
29,
29,
29,
29,
29,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.936043 | 1.2262 | 0.01475 | 148 | 148 | [
"Cu",
"Se",
"Y"
] |
mp-1102972 | mp-1102972 | Er2Au | # generated using pymatgen
data_Er2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89280200
_cell_length_b 7.08877700
_cell_length_c 8.89872100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | # generated using pymatgen
data_Er2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89280200
_cell_length_b 7.08877700
_cell_length_c 8.89872100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | [
[
1.2232004999999995,
6.013593837302,
8.230186787433
],
[
1.2232004999999997,
2.469205337302,
5.117894712567001
],
[
3.6696014999999997,
1.0751831626980002,
0.6685342125670003
],
[
3.6696014999999993,
4.619571662698,
3.7808262874330008
],
[
1.22320... | [
[
4.892802,
0,
2.995977154080884e-16
],
[
-4.3406240314596887e-16,
7.088777,
4.3406240314596887e-16
],
[
0,
0,
8.898721
]
] | [
68,
68,
68,
68,
68,
68,
68,
68,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.651249 | 0 | 0 | 62 | 62 | [
"Au",
"Er"
] |
mp-1072208 | mp-1072208 | DyOF | # generated using pymatgen
data_DyOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74230053
_cell_length_b 6.74230053
_cell_length_c 6.74230030
_cell_angle_alpha 32.92491908
_cell_angle_beta 32.92491908
_cell_angle_gamma 32.92492388
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy... | # generated using pymatgen
data_DyOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82136170
_cell_length_b 3.82136170
_cell_length_c 19.11332324
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3830610927447002,
0.8450335870956671,
2.061904952005616
],
[
3.9539964111998405,
2.41584394807089,
6.846243670867534
],
[
2.0179200940114153,
1.2329247525363347,
6.655788864798645
],
[
3.3191374099331257,
2.0279527826302224,
2.252359758074503
],
[
... | [
[
3.6647071041349544,
0,
1.0829241614365748
],
[
1.6723503998095866,
3.260877535166557,
1.0829241614365748
],
[
0,
0,
6.7423003
]
] | [
66,
66,
8,
8,
9,
9
] | [
1,
1,
1
] | -4.273641 | 5.014 | 0 | 166 | 166 | [
"Dy",
"F",
"O"
] |
mp-580364 | mp-580364 | HoCu5 | # generated using pymatgen
data_HoCu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95861883
_cell_length_b 4.95861883
_cell_length_c 4.95861883
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_HoCu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01254600
_cell_length_b 7.01254600
_cell_length_c 7.01254600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
0,
0,
0
],
[
2.1537524179187773,
1.52293293970729,
6.1868290452403585
],
[
2.153752417918778,
1.52293293970729,
3.730408614759639
],
[
4.294289874463871,
3.036521490614131,
7.437928244999998
],
[
2.862859916309247,
3.528591822515811,
4.95... | [
[
4.294289874463871,
0,
2.4793094149999995
],
[
1.4314299581546226,
4.048695320818841,
2.479309414999999
],
[
0,
0,
4.958618829999999
]
] | [
67,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.191246 | 0 | 0.006998 | 216 | 216 | [
"Ho",
"Cu"
] |
mp-1079796 | mp-1079796 | Ti3Pd | # generated using pymatgen
data_Ti3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06240200
_cell_length_b 5.06240200
_cell_length_c 5.06240200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_Ti3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06240200
_cell_length_b 5.06240200
_cell_length_c 5.06240200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
-1.5499136013242897e-16,
2.531201,
3.7968015
],
[
2.531201,
1.2656005,
2.3248704019864346e-16
],
[
3.7968015,
0,
2.5312010000000003
],
[
-1.5499136013242897e-16,
2.531201,
1.2656005000000001
],
[
2.5312009999999994,
3.7968015,
3.874784003... | [
[
5.062402,
0,
3.0998272026485794e-16
],
[
-3.0998272026485794e-16,
5.062402,
3.0998272026485794e-16
],
[
0,
0,
5.062402
]
] | [
22,
22,
22,
22,
22,
22,
46,
46
] | [
1,
1,
1
] | -0.346532 | 0 | 0 | 223 | 223 | [
"Pd",
"Ti"
] |
mp-684609 | mp-684609 | HCl | # generated using pymatgen
data_HCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18273556
_cell_length_b 4.18273556
_cell_length_c 4.18273556
_cell_angle_alpha 118.92144051
_cell_angle_beta 117.43549223
_cell_angle_gamma 93.18960648
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_HCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25073800
_cell_length_b 4.34380800
_cell_length_c 5.74836200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HCl... | [
[
-1.2362480642225355,
3.4177881785913766,
0.4743291306803816
],
[
-2.331199518964919,
3.4177881785913766,
-0.19094736802566903
]
] | [
[
3.7123038824703105,
0,
-1.9271939847401254
],
[
-2.3999662360837988,
3.4177881785913766,
-0.23272902016578298
],
[
0,
0,
4.18273556
]
] | [
1,
17
] | [
1,
1,
1
] | -0.762148 | 5.1812 | 0.053567 | 44 | 44 | [
"Cl",
"H"
] |
mp-1184358 | mp-1184358 | Eu5Mg | # generated using pymatgen
data_Eu5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61345745
_cell_length_b 6.61345745
_cell_length_c 6.13389900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999450
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Eu5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61345745
_cell_length_b 6.61345745
_cell_length_c 6.13389900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0669495000000015,
3.8182816506470645,
-3.6652871786952717e-7
],
[
6.133899,
5.166366172644579e-17,
4.485174094558052
],
[
7.056617034335392e-16,
1.8431475544145732,
1.0641415007915151
],
[
1.4871213382696318e-15,
3.884274921556022,
4.370870029857359
... | [
[
6.133899,
0,
3.7559298883215756e-16
],
[
2.192783041703171e-15,
5.727422475970596,
-3.306729274793077
],
[
0,
0,
6.613457450000001
]
] | [
63,
63,
63,
63,
63,
12
] | [
1,
1,
1
] | 0.040599 | 0 | 0.066378 | 189 | 189 | [
"Eu",
"Mg"
] |
mp-1209959 | mp-1209959 | NaTm(Pd3O4)2 | # generated using pymatgen
data_NaTm(Pd3O4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81496200
_cell_length_b 5.81496200
_cell_length_c 5.81496200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_NaTm(Pd3O4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81496200
_cell_length_b 5.81496200
_cell_length_c 5.81496200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.907481,
2.907481,
2.9074810000000006
],
[
0,
0,
0
],
[
1.4571364378079998,
0,
2.907481
],
[
4.357825562192001,
0,
2.9074810000000006
],
[
2.907481,
1.4571364378079998,
2.6725573873571447e-16
],
[
2.9074809999999998,
4.357825... | [
[
5.814962,
0,
3.560637300231746e-16
],
[
-3.560637300231746e-16,
5.814962,
3.560637300231746e-16
],
[
0,
0,
5.814962
]
] | [
11,
69,
46,
46,
46,
46,
46,
46,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.448929 | 0.0631 | 0 | 200 | 200 | [
"Na",
"O",
"Pd",
"Tm"
] |
mp-557754 | mp-557754 | ZrP2O7 | # generated using pymatgen
data_ZrP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48248300
_cell_length_b 6.86343800
_cell_length_c 8.57016300
_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_ZrP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48248300
_cell_length_b 6.86343800
_cell_length_c 8.57016300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.101321844461578e-16,
3.431719,
2.101321844461578e-16
],
[
2.7412415,
0,
4.2850815
],
[
-1.3110525225527786e-16,
2.141111255042,
3.369351013287001
],
[
2.7412414999999997,
5.572830255042001,
0.9157304867130006
],
[
2.7412415,
1.290607744958... | [
[
5.482483,
0,
3.3570526286648895e-16
],
[
-4.202643688923156e-16,
6.863438,
4.202643688923156e-16
],
[
0,
0,
8.570163
]
] | [
40,
40,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.106573 | 4.1015 | 0.000471 | 58 | 58 | [
"O",
"P",
"Zr"
] |
mp-1185449 | mp-1185449 | Lu2CoOs | # generated using pymatgen
data_Lu2CoOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66742236
_cell_length_b 4.66742236
_cell_length_c 4.66742236
_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_Lu2CoOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60073200
_cell_length_b 6.60073200
_cell_length_c 6.60073200
_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
],
[
2.694737555967679,
1.9054671993428094,
4.66742236
],
[
4.042117112901742,
2.8581969880798153,
7.0011335400000005
],
[
1.3473687779838392,
0.952733599671404,
2.33371118
]
] | [
[
4.042106333951518,
0,
2.33371118
],
[
1.3473687779838392,
3.810934398685618,
2.3337111800000003
],
[
0,
0,
4.66742236
]
] | [
71,
71,
27,
76
] | [
1,
1,
1
] | -0.271512 | 0 | 0.049261 | 225 | 225 | [
"Co",
"Lu",
"Os"
] |
mp-1225045 | mp-1225045 | Er2Al3Co | # generated using pymatgen
data_Er2Al3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30842991
_cell_length_b 5.30842991
_cell_length_c 5.30842953
_cell_angle_alpha 61.66140982
_cell_angle_beta 61.66140982
_cell_angle_gamma 61.66141393
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Er2Al3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44117374
_cell_length_b 5.44117374
_cell_length_c 12.83727887
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.3049006788052764,
1.6508437862067273,
3.8618000603983886
],
[
3.871295099778013,
2.7727457060552165,
6.486252439255645
],
[
2.336128110266883,
5.72589370965415e-17,
6.568335272413508
],
[
0.7519697790247616,
2.211794746130972,
6.568335272413508
],
... | [
[
4.672256220533766,
0,
2.519811484827016
],
[
1.5039395580495232,
4.423589492261944,
2.519811484827016
],
[
0,
0,
5.30842953
]
] | [
68,
68,
13,
13,
13,
27
] | [
1,
1,
1
] | -0.461342 | 0 | 0.031455 | 166 | 166 | [
"Al",
"Co",
"Er"
] |
mp-1025167 | mp-1025167 | Hf(VGa2)2 | # generated using pymatgen
data_Hf(VGa2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25547394
_cell_length_b 5.25547394
_cell_length_c 5.25547394
_cell_angle_alpha 104.09910351
_cell_angle_beta 104.09910351
_cell_angle_gamma 120.85053880
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Hf(VGa2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46402000
_cell_length_b 6.46402000
_cell_length_c 5.18776600
_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
],
[
2.2559329637373704,
2.2853761894451665,
3.9079695625872324
],
[
4.5118659273008355,
2.2853761894451665,
5.188202155075774
],
[
4.511865927337233,
2.7636871428865244,
7.815939125096429
],
[
2.2559329637009737,
1.8070652360038089,
... | [
[
4.51186592712693,
0,
2.560465184977083
],
[
2.255932963911276,
4.570752378890333,
1.2802325926859228
],
[
0,
0,
5.25547394
]
] | [
72,
23,
23,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.348988 | 0 | 0 | 139 | 139 | [
"Hf",
"V",
"Ga"
] |
mp-12178 | mp-12178 | KCr5S8 | # generated using pymatgen
data_KCr5S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.19665881
_cell_length_b 9.19665881
_cell_length_c 8.71748219
_cell_angle_alpha 74.53118208
_cell_angle_beta 74.53118208
_cell_angle_gamma 21.96328909
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KCr5S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.05650399
_cell_length_b 3.50382600
_cell_length_c 8.71748219
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.76479682
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4942446382834804,
4.194787502044646,
-1.4962666419937005
],
[
0.7172153879392734,
5.587305940373394,
3.696074668473004
],
[
1.8252930200301227,
8.146487068345804,
0.20974742071119065
],
[
1.1631962565368388,
0.24308793574348683,
5.994378105301409
],
... | [
[
3.4396648522136335,
0,
-0.6674596112477045
],
[
-0.45117557564667277,
8.389575004089291,
-2.325073672739699
],
[
0,
0,
9.19665881
]
] | [
19,
24,
24,
24,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.089501 | 0.2744 | 0 | 12 | 12 | [
"Cr",
"K",
"S"
] |
mp-1076224 | mp-1076224 | KNa(WO3)2 | # generated using pymatgen
data_KNa(WO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00751700
_cell_length_b 4.00751700
_cell_length_c 7.95588800
_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_KNa(WO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00751700
_cell_length_b 4.00751700
_cell_length_c 7.95588800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.0037585,
2.0037585,
3.9779440000000004
],
[
2.0037585,
2.0037585,
2.4538964332893015e-16
],
[
0,
0,
1.9782951983039998
],
[
0,
0,
5.977592801696
],
[
2.0037585,
0,
1.9665204840640003
],
[
2.0037585,
0,
5.989367515936
]... | [
[
4.007517,
0,
2.4538964332893015e-16
],
[
-2.4538964332893015e-16,
4.007517,
2.4538964332893015e-16
],
[
0,
0,
7.955888
]
] | [
19,
11,
74,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.12775 | 0 | 0.060672 | 123 | 123 | [
"K",
"Na",
"O",
"W"
] |
mp-1216670 | mp-1216670 | TiVAs2 | # generated using pymatgen
data_TiVAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52163803
_cell_length_b 3.52163803
_cell_length_c 6.25719200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000047
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiVAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52163803
_cell_length_b 3.52163803
_cell_length_c 6.25719200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
3.128596
],
[
1.7608190024910582,
1.0166093347118084,
4.646134004184
],
[
-1.3620251227773255e-15,
2.033218669423617,
1.6110579958159994
]
] | [
[
3.521638004982117,
0,
9.975988550330808e-16
],
[
-1.7608190024910608,
3.0498280041354247,
2.1563813705975453e-16
],
[
0,
0,
6.257192
]
] | [
22,
23,
33,
33
] | [
1,
1,
1
] | -0.650765 | 0 | 0.058398 | 164 | 164 | [
"As",
"Ti",
"V"
] |
mp-1188334 | mp-1188334 | Yb2Ni7 | # generated using pymatgen
data_Yb2Ni7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87913314
_cell_length_b 4.87913300
_cell_length_c 12.15204731
_cell_angle_alpha 78.41897021
_cell_angle_beta 78.41897229
_cell_angle_gamma 59.99999417
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Yb2Ni7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87913289
_cell_length_b 4.87913289
_cell_length_c 35.46311401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.3643892162910066,
0.21627119817722182,
10.37388032193393
],
[
6.704952451979577,
3.979503332373218,
3.7371736766506167
],
[
1.0412645423445794,
0.6180082179283666,
7.070872920933504
],
[
6.0280771259260035,
3.577766312622075,
7.0401810776510425
],
... | [
[
4.779802494640841,
0,
0.9795034169997481
],
[
2.289539173629742,
4.195774530550441,
0.979503271584798
],
[
0,
0,
12.15204731
]
] | [
70,
70,
70,
70,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.328097 | 0 | 0 | 166 | 166 | [
"Ni",
"Yb"
] |
mp-1024960 | mp-1024960 | PrScSi | # generated using pymatgen
data_PrScSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.57217023
_cell_length_b 8.57217023
_cell_length_c 8.57217023
_cell_angle_alpha 150.87346249
_cell_angle_beta 150.87346249
_cell_angle_gamma 41.66074723
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrScSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31092600
_cell_length_b 4.31092600
_cell_length_c 16.02374001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.259126847491129,
1.347182327471026,
4.846597818065345
],
[
2.6316784510451883,
2.8157216311435844,
1.5576169825429838
],
[
2.086209200223521,
1.3439405329773148e-17,
-0.5419888572819466
],
[
4.0316118494916795,
2.081451979307305,
6.946203658022219
],... | [
[
4.172418400447042,
0,
-1.0839777145638931
],
[
-0.28161310191072497,
4.16290395861461,
-1.0839777148277785
],
[
0,
0,
8.572170230000001
]
] | [
59,
59,
21,
21,
14,
14
] | [
1,
1,
1
] | -0.585308 | 0 | 0.011707 | 139 | 139 | [
"Pr",
"Sc",
"Si"
] |
mp-1219654 | mp-1219654 | PuNpB4 | # generated using pymatgen
data_PuNpB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10035732
_cell_length_b 3.10042500
_cell_length_c 8.02167300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 60.00071343
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PuNpB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10039096
_cell_length_b 3.10039096
_cell_length_c 8.02167300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.00005115479249787875,
0.00008860524756894711,
4.0108365
],
[
0.00006045566386120766,
0.00010471529258161844,
1.4808008683147e-20
],
[
1.550190075735198,
0.8950025006947883,
6.0243807047489994
],
[
1.550190075735198,
0.8950025006947883,
1.99729229525099... | [
[
3.100425,
0,
1.8984627761232164e-16
],
[
-1.550279772794407,
2.6850075020843627,
1.8984625272340122e-16
],
[
0,
0,
8.021673
]
] | [
94,
93,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.40054 | 0 | 0.02052 | 191 | 191 | [
"B",
"Np",
"Pu"
] |
mp-573588 | mp-573588 | CdI2 | # generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 29.83545205
_cell_length_b 29.83545205
_cell_length_c 29.83545236
_cell_angle_alpha 8.35405569
_cell_angle_beta 8.35405569
_cell_angle_gamma 8.35405396
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd... | # generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34632846
_cell_length_b 4.34632846
_cell_length_c 89.18921532
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.975090975907209,
1.723776831146193,
18.934274791754177
],
[
6.220347379551872,
3.6040883392760072,
4.333839238366922
],
[
0.2702692776039693,
0.15659484791461764,
26.13477240369381
],
[
3.515525681248633,
2.0369063560444327,
11.534336850306556
],
[... | [
[
4.334784011818742,
0,
0.31657964103036673
],
[
2.1558326453370995,
3.7606831871906254,
0.3165796410303668
],
[
0,
0,
29.83545236
]
] | [
48,
48,
48,
48,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.800828 | 2.3761 | 0.03828 | 166 | 166 | [
"Cd",
"I"
] |
mp-865376 | mp-865376 | YMg3 | # generated using pymatgen
data_YMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18181001
_cell_length_b 5.18181001
_cell_length_c 5.18181001
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YM... | # generated using pymatgen
data_YMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32818599
_cell_length_b 7.32818599
_cell_length_c 7.32818599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YM... | [
[
0,
0,
0
],
[
4.487579106244496,
3.17319761713655,
7.772715015000002
],
[
2.9917194041629975,
2.1154650780910327,
5.18181001
],
[
1.4958597020814983,
1.0577325390455161,
2.5909050049999998
]
] | [
[
4.487579106244496,
0,
2.5909050050000006
],
[
1.4958597020814979,
4.230930156182066,
2.5909050050000006
],
[
0,
0,
5.18181001
]
] | [
39,
12,
12,
12
] | [
1,
1,
1
] | -0.090794 | 0 | 0 | 225 | 225 | [
"Y",
"Mg"
] |
mp-626885 | mp-626885 | U(HO2)2 | # generated using pymatgen
data_U(HO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60037134
_cell_length_b 5.60037134
_cell_length_c 7.17559200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 136.59438748
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_U(HO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14194800
_cell_length_b 10.40677200
_cell_length_c 7.17559200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.07097399889789,
2.6735205391978893,
3.603596653584001
],
[
-5.463119218800167e-16,
2.529865458571473,
0.01580065358400072
],
[
-3.2513746157392893e-16,
4.445960318390063,
2.632337222832001
],
[
2.0709739988978897,
0.7574256793792996,
6.2201332228320005... | [
[
4.14194799779578,
0,
1.173318374677358e-15
],
[
-2.0709739988978906,
5.203385997769363,
3.4292384177837865e-16
],
[
0,
0,
7.175592
]
] | [
92,
92,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.536171 | 1.9309 | 0.077201 | 36 | 36 | [
"H",
"O",
"U"
] |
mp-996959 | mp-996959 | LiAuO2 | # generated using pymatgen
data_LiAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17135878
_cell_length_b 6.17135878
_cell_length_c 6.17135878
_cell_angle_alpha 139.20333143
_cell_angle_beta 139.20333143
_cell_angle_gamma 59.06494817
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30199000
_cell_length_b 4.30199000
_cell_length_c 10.73910801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8847695770879884,
0.9983707702878786,
1.5862431516660964
],
[
0,
0,
0
],
[
1.737317812389968,
1.996741540575757,
-1.4994362381590025
],
[
0.5898660476919472,
2.995112310863636,
1.5862431520158973
],
[
0.4213860225903588,
0.4991853851439398,... | [
[
4.032221341786009,
0,
-1.4994362385088036
],
[
-0.5575857170060735,
3.9934830811515147,
-1.4994362378092019
],
[
0,
0,
6.171358779999999
]
] | [
3,
3,
79,
79,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.237119 | 1.5361 | 0 | 98 | 98 | [
"Au",
"Li",
"O"
] |
mp-1225101 | mp-1225101 | Fe6Ge2N | # generated using pymatgen
data_Fe6Ge2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76479900
_cell_length_b 3.76479900
_cell_length_c 7.13094800
_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_Fe6Ge2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76479900
_cell_length_b 3.76479900
_cell_length_c 7.13094800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8823995,
0,
1.152637261195789e-16
],
[
1.8823995,
0,
3.565474
],
[
-1.152637261195789e-16,
1.8823995,
1.152637261195789e-16
],
[
-1.152637261195789e-16,
1.8823995,
3.565474
],
[
0,
0,
5.226385884368
],
[
0,
0,
1.90456211... | [
[
3.764799,
0,
2.305274522391578e-16
],
[
-2.305274522391578e-16,
3.764799,
2.305274522391578e-16
],
[
0,
0,
7.130948
]
] | [
26,
26,
26,
26,
26,
26,
32,
32,
7
] | [
1,
1,
1
] | -0.090538 | 0 | 0.062887 | 123 | 123 | [
"Fe",
"Ge",
"N"
] |
mp-866128 | mp-866128 | NaTmTl2 | # generated using pymatgen
data_NaTmTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33078044
_cell_length_b 5.33078044
_cell_length_c 5.33078044
_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_NaTmTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53886200
_cell_length_b 7.53886200
_cell_length_c 7.53886200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.077727522024791,
2.1762820014681994,
5.33078044
],
[
0,
0,
0
],
[
4.616591283037186,
3.264423002202299,
7.996170660000001
],
[
1.5388637610123952,
1.0881410007340988,
2.66539022
]
] | [
[
4.616591283037187,
0,
2.6653902200000004
],
[
1.5388637610123947,
4.352564002936399,
2.6653902200000004
],
[
0,
0,
5.33078044
]
] | [
11,
69,
81,
81
] | [
1,
1,
1
] | -0.210712 | 0 | 0 | 225 | 225 | [
"Na",
"Tm",
"Tl"
] |
mp-1521123 | mp-1521123 | SrCaYBiO6 | # generated using pymatgen
data_SrCaYBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92319351
_cell_length_b 5.92319351
_cell_length_c 8.59899169
_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_SrCaYBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92319351
_cell_length_b 5.92319351
_cell_length_c 8.59899169
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.961596755,
0,
2.1497479225
],
[
-1.813454993187969e-16,
2.961596755,
6.4492437675000005
],
[
-1.813454993187969e-16,
2.961596755,
2.1497479225
],
[
2.961596755,
0,
6.4492437675000005
],
[
0,
0,
4.299495845
],
[
2.961596755,
... | [
[
5.92319351,
0,
3.626909986375938e-16
],
[
-3.626909986375938e-16,
5.92319351,
3.626909986375938e-16
],
[
0,
0,
8.59899169
]
] | [
38,
38,
20,
20,
39,
39,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.773049 | 1.8217 | 0.069222 | 118 | 118 | [
"Bi",
"Ca",
"O",
"Sr",
"Y"
] |
mp-1189819 | mp-1189819 | Dy3Ge3Ru2 | # generated using pymatgen
data_Dy3Ge3Ru2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85226968
_cell_length_b 5.85226968
_cell_length_c 14.01583800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 136.86953375
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Dy3Ge3Ru2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30212400
_cell_length_b 10.88521799
_cell_length_c 14.01583800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-7.04551171449121e-16,
0.8508321791597984,
8.599305278196
],
[
2.1510619985955017,
4.5917768170520015,
5.4165327218040025
],
[
-7.04551171449121e-16,
0.8508321791597984,
12.424451721804001
],
[
2.1510619985955017,
4.5917768170520015,
1.591386278196002
... | [
[
4.302123997191005,
0,
1.2186925424295224e-15
],
[
-2.151061998595504,
5.4426089962118,
3.5834816656795525e-16
],
[
0,
0,
14.015838
]
] | [
66,
66,
66,
66,
66,
66,
32,
32,
32,
32,
32,
32,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.774057 | 0 | 0 | 63 | 63 | [
"Dy",
"Ge",
"Ru"
] |
mp-1025045 | mp-1025045 | TiGaPd | # generated using pymatgen
data_TiGaPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45116391
_cell_length_b 4.45116391
_cell_length_c 5.40488700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999871
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiGaPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45116391
_cell_length_b 4.45116391
_cell_length_c 5.40488700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
2.7024435
],
[
2.225581998395161,
1.284940332471421,
1.351221750000001
],
[
9.454968661045183e-16,
2.569880664942843,
4.053665250000001
],
[
2.225581998395161,
1.284940332471421,
4.053665250000002
],
[
9.4549686... | [
[
4.45116399679032,
0,
1.2609121381812903e-15
],
[
-2.2255819983951586,
3.8548209974142638,
2.7255518174308586e-16
],
[
0,
0,
5.404887
]
] | [
22,
22,
31,
31,
46,
46
] | [
1,
1,
1
] | -0.647722 | 0 | 0 | 194 | 194 | [
"Ti",
"Ga",
"Pd"
] |
mp-978984 | mp-978984 | TmMgPt2 | # generated using pymatgen
data_TmMgPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72070851
_cell_length_b 4.72070851
_cell_length_c 4.72070851
_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_TmMgPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67609000
_cell_length_b 6.67609000
_cell_length_c 6.67609000
_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
],
[
2.7255023290142577,
1.9272211789857119,
4.7207085100000015
],
[
4.088253493521386,
2.890831768478566,
7.081062765
],
[
1.362751164507129,
0.9636105894928564,
2.360354255000001
]
] | [
[
4.088253493521386,
0,
2.360354255
],
[
1.3627511645071277,
3.85444235797142,
2.3603542550000003
],
[
0,
0,
4.72070851
]
] | [
69,
12,
78,
78
] | [
1,
1,
1
] | -1.060917 | 0 | 0 | 225 | 225 | [
"Mg",
"Pt",
"Tm"
] |
mp-867126 | mp-867126 | Rb | # generated using pymatgen
data_Rb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.59973667
_cell_length_b 12.59973667
_cell_length_c 12.59973695
_cell_angle_alpha 23.23648127
_cell_angle_beta 23.23648127
_cell_angle_gamma 23.23648090
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | # generated using pymatgen
data_Rb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07491607
_cell_length_b 5.07491607
_cell_length_c 36.76297021
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb... | [
[
0,
0,
0
],
[
5.717864260463308,
3.3942618196384386,
9.988900308720654
],
[
1.633474916449118,
0.9696700183279751,
4.654909542684212
]
] | [
[
4.970937064770331,
0,
1.0220364507024307
],
[
2.3804021121420953,
4.363931837966414,
1.0220364507024307
],
[
0,
0,
12.59973695
]
] | [
37,
37,
37
] | [
1,
1,
1
] | 0.024409 | 0 | 0.024409 | 166 | 166 | [
"Rb"
] |
mp-8710 | mp-8710 | Ca2Pt3O8 | # generated using pymatgen
data_Ca2Pt3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31661319
_cell_length_b 6.31661319
_cell_length_c 6.31661318
_cell_angle_alpha 59.99276395
_cell_angle_beta 59.99276395
_cell_angle_gamma 59.99276072
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca2Pt3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31592215
_cell_length_b 6.31592215
_cell_length_c 15.47332542
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
6.23858737084433,
4.411105899623024,
8.142713831515183
],
[
1.0549436153782152,
0.7459169406382278,
4.489130836795623
],
[
2.734974286552309,
2.1886734994276148e-17,
1.5788078720777015
],
[
0.9117912065589641,
2.578511420130626,
1.5788078720777021
],
... | [
[
5.469948573104618,
0,
3.157615744155403
],
[
1.8235824131179281,
5.157022840261252,
3.157615744155403
],
[
0,
0,
6.31661318
]
] | [
20,
20,
78,
78,
78,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.80149 | 1.0955 | 0 | 166 | 166 | [
"Ca",
"O",
"Pt"
] |
mp-12623 | mp-12623 | BaPdF4 | # generated using pymatgen
data_BaPdF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09123257
_cell_length_b 7.09123257
_cell_length_c 7.09123257
_cell_angle_alpha 127.42191546
_cell_angle_beta 127.42191546
_cell_angle_gamma 77.56339175
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaPdF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28141000
_cell_length_b 6.28141000
_cell_length_c 11.05577199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0643564277294433,
1.3653680577266332,
2.1545988859775242
],
[
3.193069283188329,
4.096104173179899,
-0.6274359120674267
],
[
1.4415602167336998,
5.4614722309065336,
2.918180372898653
],
[
4.944578349642959,
2.7307361154532663,
2.918180372966493
],
... | [
[
5.631730988368146,
0,
-2.7820347979771123
],
[
-1.374305277450373,
5.4614722309065336,
-2.782034798112791
],
[
0,
0,
7.09123257
]
] | [
56,
56,
46,
46,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.853378 | 1.4327 | 0 | 140 | 140 | [
"Ba",
"Pd",
"F"
] |
mp-571262 | mp-571262 | CaRh2 | # generated using pymatgen
data_CaRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36328614
_cell_length_b 5.36328614
_cell_length_c 5.36328614
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CaRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58483200
_cell_length_b 7.58483200
_cell_length_c 7.58483200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
3.0964946966699882,
2.189552397923531,
5.36328614
],
[
1.5482473483349923,
1.0947761989617657,
2.681643069999999
],
[
4.644742045004983,
1.6421642984426479,
8.04492921
],
[
5.418865719172479,
3.831716696366178,
9.385750745
],
[
3.096494696669988,... | [
[
4.644742045004983,
0,
2.6816430700000002
],
[
1.5482473483349934,
4.379104795847061,
2.6816430700000002
],
[
0,
0,
5.36328614
]
] | [
20,
20,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.411061 | 0 | 0 | 227 | 227 | [
"Ca",
"Rh"
] |
mp-1080233 | mp-1080233 | CsSrCl3 | # generated using pymatgen
data_CsSrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73028118
_cell_length_b 5.73028118
_cell_length_c 5.72980373
_cell_angle_alpha 89.84193361
_cell_angle_beta 89.84193361
_cell_angle_gamma 90.15441322
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsSrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.09291400
_cell_length_b 8.11475400
_cell_length_c 5.72980373
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.22384175
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.705903057900115,
0.011391714030678185,
5.703178803890582
],
[
2.7995850719634365,
2.865422925645246,
2.864857714293741
],
[
2.766340473186377,
0.0006360564675075295,
2.8332428270459
],
[
5.66301031148936,
2.8243944183717766,
2.897876063839024
],
[
... | [
[
5.729781925643234,
0,
-0.015807241822361436
],
[
0.01585122363722631,
5.730238446015213,
0.01544319852041724
],
[
0,
0,
5.7302811799999995
]
] | [
55,
38,
17,
17,
17
] | [
1,
1,
1
] | -2.652101 | 5.0056 | 0.012897 | 8 | 8 | [
"Cl",
"Cs",
"Sr"
] |
mp-1111907 | mp-1111907 | K2AlTlF6 | # generated using pymatgen
data_K2AlTlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33027588
_cell_length_b 6.33027588
_cell_length_c 6.33027588
_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_K2AlTlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.95236200
_cell_length_b 8.95236200
_cell_length_c 8.95236200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8273932416812984,
1.292162153087315,
3.165137940000003
],
[
5.482179725043893,
3.8764864592619386,
9.495413820000001
],
[
0,
0,
0
],
[
3.6547864833625954,
2.584324306174626,
6.330275880000002
],
[
2.577183653102584,
4.108284843579966,
4... | [
[
5.482179725043893,
0,
3.165137940000001
],
[
1.8273932416812975,
5.168648612349251,
3.1651379400000006
],
[
0,
0,
6.33027588
]
] | [
19,
19,
13,
81,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.172792 | 5.0474 | 0.037299 | 225 | 225 | [
"Al",
"F",
"K",
"Tl"
] |
mp-569727 | mp-569727 | BiPd | # generated using pymatgen
data_BiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76524489
_cell_length_b 5.76524489
_cell_length_c 10.79936800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 101.54178363
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29214600
_cell_length_b 8.93178600
_cell_length_c 10.79936800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
4.467465301541203,
2.2171466635812203,
7.78342849864
],
[
0.565973369077511,
0.6932325565033203,
0.06843559501600048
],
[
1.278452217478523,
4.82074117495725,
7.78342849864
],
[
3.3332680438986295,
0.827925001480478,
2.3837444986399987
],
[
1.692... | [
[
5.76524489,
0,
3.530194350419567e-16
],
[
-1.1535246286228487,
5.648666176437729,
3.530194350419567e-16
],
[
0,
0,
10.799368
]
] | [
83,
83,
83,
83,
83,
83,
83,
83,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.310132 | 0 | 0.010699 | 36 | 36 | [
"Bi",
"Pd"
] |
mp-1104392 | mp-1104392 | Eu(GaSe2)2 | # generated using pymatgen
data_Eu(GaSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34340639
_cell_length_b 6.34340639
_cell_length_c 11.07965800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.72317488
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Eu(GaSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36993000
_cell_length_b 10.97174600
_cell_length_c 11.07965800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.5991411284150716,
2.7544055082560637,
2.769914500000002
],
[
1.5991411284150716,
2.7544055082560637,
8.3097435
],
[
-0.8784964837001799,
4.19967513130412,
5.539829
],
[
4.076778740530323,
1.309135885208008,
5.539829
],
[
-0.8844133058753159,
... | [
[
6.343406390000001,
0,
3.8842161656021843e-16
],
[
-3.1451241331698583,
5.508811016512128,
3.8842161656021833e-16
],
[
0,
0,
11.079658
]
] | [
63,
63,
31,
31,
31,
31,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.292432 | 0 | 0.011329 | 66 | 66 | [
"Eu",
"Ga",
"Se"
] |
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