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-1216173 | mp-1216173 | Y2In3Cu | # generated using pymatgen
data_Y2In3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60185400
_cell_length_b 4.77327078
_cell_length_c 8.30298691
_cell_angle_alpha 90.00416261
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y2In3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60185400
_cell_length_b 4.77327078
_cell_length_c 8.30298691
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.922671394751814e-16,
4.773084609842922,
0.07111703777061168
],
[
-1.461272857490164e-16,
2.386439679599962,
4.122126775198418
],
[
1.8009269999999997,
2.3864730924953337,
6.957148441242789
],
[
1.8009269999999997,
2.3862869349354052,
1.527717375488539... | [
[
3.601854,
0,
2.2054994860480452e-16
],
[
-2.9227853833817655e-16,
4.773270767402851,
-0.0003467840883377685
],
[
0,
0,
8.30298691
]
] | [
39,
39,
49,
49,
49,
29
] | [
1,
1,
1
] | -0.397074 | 0 | 0.046192 | 25 | 25 | [
"Cu",
"In",
"Y"
] |
mp-1178210 | mp-1178210 | FeOF | # generated using pymatgen
data_FeOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07076200
_cell_length_b 4.99140200
_cell_length_c 9.73974700
_cell_angle_alpha 90.00006385
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe... | # generated using pymatgen
data_FeOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07076200
_cell_length_b 4.99140200
_cell_length_c 9.73974700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe... | [
[
2.3030715,
2.3755978850745247,
3.3433895245819936
],
[
2.3030715,
0.1201031149239254,
8.213285017582962
],
[
0.7676904999999997,
4.871174100022975,
1.5261934470050091
],
[
0.7676874292379999,
2.615923908570376,
6.39608893973342
],
[
2.3030715,
... | [
[
3.070762,
0,
1.8802994271216624e-16
],
[
-3.0563522412769506e-16,
4.9914019999969,
-0.000005562382088174833
],
[
0,
0,
9.739747
]
] | [
26,
26,
26,
26,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.110508 | 1.283 | 0.010608 | 62 | 62 | [
"F",
"Fe",
"O"
] |
mp-2752 | mp-2752 | Nb3Au | # generated using pymatgen
data_Nb3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25633600
_cell_length_b 5.25633600
_cell_length_c 5.25633600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_Nb3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25633600
_cell_length_b 5.25633600
_cell_length_c 5.25633600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
2.628168,
1.314084,
2.4139331466161255e-16
],
[
2.6281679999999996,
3.942252,
4.023221911026876e-16
],
[
1.314084,
0,
2.628168
],
[
3.942252,
0,
2.6281680000000005
],
[
-1.6092887644107504e-16,
2.628168,
1.3140840000000003
],
[
-1... | [
[
5.256336,
0,
3.218577528821501e-16
],
[
-3.218577528821501e-16,
5.256336,
3.218577528821501e-16
],
[
0,
0,
5.256336
]
] | [
41,
41,
41,
41,
41,
41,
79,
79
] | [
1,
1,
1
] | -0.065623 | 0 | 0.026557 | 223 | 223 | [
"Nb",
"Au"
] |
mp-1025385 | mp-1025385 | AgPPt5 | # generated using pymatgen
data_AgPPt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96301500
_cell_length_b 3.96301500
_cell_length_c 7.11801400
_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_AgPPt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96301500
_cell_length_b 3.96301500
_cell_length_c 7.11801400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9815074999999998,
1.9815075,
2.426646817361474e-16
],
[
0,
0,
3.559007
],
[
0,
0,
0
],
[
1.9815075,
0,
5.003921133916
],
[
-1.213323408680737e-16,
1.9815075,
5.003921133916
],
[
1.9815075,
0,
2.114092866084
],
[
... | [
[
3.963015,
0,
2.426646817361474e-16
],
[
-2.426646817361474e-16,
3.963015,
2.426646817361474e-16
],
[
0,
0,
7.118014
]
] | [
47,
15,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.171548 | 0 | 0.035373 | 123 | 123 | [
"Ag",
"P",
"Pt"
] |
mp-1103089 | mp-1103089 | ErCo4B | # generated using pymatgen
data_ErCo4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96718900
_cell_length_b 4.96718937
_cell_length_c 6.84384300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000418
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErCo4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96718919
_cell_length_b 4.96718919
_cell_length_c 6.84384300
_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,
3.4219215
],
[
-2.4666668172899107e-7,
2.8678080734722213,
6.843843000000001
],
[
2.4835943122514728,
1.4339040367361107,
6.843843000000001
],
[
-3.700000221762423e-7,
4.301712110208332,
1.9719096397470006
],
[
... | [
[
4.967188871169626,
0,
1.4070900880787838e-15
],
[
-2.4835948055848354,
4.301712110208332,
3.0415262813646293e-16
],
[
0,
0,
6.843843
]
] | [
68,
68,
27,
27,
27,
27,
27,
27,
27,
27,
5,
5
] | [
1,
1,
1
] | -0.318565 | 0 | 0.015318 | 191 | 191 | [
"B",
"Co",
"Er"
] |
mp-19911 | mp-19911 | TmIn5Co | # generated using pymatgen
data_TmIn5Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55962800
_cell_length_b 4.55962800
_cell_length_c 7.50994300
_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_TmIn5Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55962800
_cell_length_b 4.55962800
_cell_length_c 7.50994300
_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
],
[
2.279814,
2.279814,
2.791966917751324e-16
],
[
2.279814,
0,
5.213590179175
],
[
-1.395983458875662e-16,
2.279814,
2.296352820825
],
[
2.279814,
0,
2.296352820825
],
[
-1.395983458875662e-16,
2.279814,
5.213590... | [
[
4.559628,
0,
2.791966917751324e-16
],
[
-2.791966917751324e-16,
4.559628,
2.791966917751324e-16
],
[
0,
0,
7.509943
]
] | [
69,
49,
49,
49,
49,
49,
27
] | [
1,
1,
1
] | -0.201684 | 0 | 0.008163 | 123 | 123 | [
"Co",
"In",
"Tm"
] |
mp-1183486 | mp-1183486 | Ca3Ac | # generated using pymatgen
data_Ca3Ac
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19785316
_cell_length_b 6.19785316
_cell_length_c 6.19785316
_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_Ca3Ac
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.76508800
_cell_length_b 8.76508800
_cell_length_c 8.76508800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
5.367498285485658,
3.795394435674077,
9.296779739999998
],
[
1.7891660951618864,
1.2651314785580263,
3.098926580000001
],
[
3.578332190323771,
2.5302629571160518,
6.19785316
],
[
0,
0,
0
]
] | [
[
5.367498285485659,
0,
3.098926579999999
],
[
1.7891660951618853,
5.060525914232103,
3.0989265799999988
],
[
0,
0,
6.197853159999999
]
] | [
20,
20,
20,
89
] | [
1,
1,
1
] | 0.057262 | 0 | 0.057262 | 225 | 225 | [
"Ac",
"Ca"
] |
mp-1105196 | mp-1105196 | ZnCuH3ClO3 | # generated using pymatgen
data_ZnCuH3ClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58513125
_cell_length_b 6.01593868
_cell_length_c 6.50156500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.62049757
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_ZnCuH3ClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58513125
_cell_length_b 6.50156500
_cell_length_c 6.01593868
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.62049757
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-0.03894237889981341,
2.852429022887345,
1.6253912500000003
],
[
5.45394740982508,
3.1611036552564666,
4.87617375
],
[
2.7075025154626333,
3.0067663390719055,
3.2507825000000006
],
[
2.7075025154626333,
3.0067663390719055,
3.551803289114777e-16
],
[
... | [
[
5.58513125,
0,
3.4199065540651777e-16
],
[
-0.17012621907473285,
6.013532678143811,
3.6837000241643765e-16
],
[
0,
0,
6.501565
]
] | [
30,
30,
29,
29,
1,
1,
1,
1,
1,
1,
17,
17,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.275942 | 0.5325 | 0.033419 | 11 | 11 | [
"Cl",
"Cu",
"H",
"O",
"Zn"
] |
mp-1227917 | mp-1227917 | BaLa2Fe2O7 | # generated using pymatgen
data_BaLa2Fe2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.75749868
_cell_length_b 10.75749868
_cell_length_c 10.75749868
_cell_angle_alpha 158.56709062
_cell_angle_beta 158.56709062
_cell_angle_gamma 30.49288603
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_BaLa2Fe2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00068800
_cell_length_b 4.00068800
_cell_length_c 20.75774801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.8950633593771589,
1.9641958825259325,
-0.7439231446001369
],
[
2.5859769293190396,
2.680314202552532,
2.906886305549158
],
[
1.2041497894352784,
1.2480775624993328,
6.362766085250569
],
[
3.4203051041718657,
3.5450789385769292,
7.315503125066446
],
... | [
[
3.930913741786297,
0,
-0.743923144673117
],
[
-0.14078702303197937,
3.928391765051864,
-0.7439231445271566
],
[
0,
0,
10.75749868
]
] | [
56,
57,
57,
26,
26,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.852104 | 0 | 0.014943 | 139 | 139 | [
"Ba",
"Fe",
"La",
"O"
] |
mp-19218 | mp-19218 | Sr3Fe2O5 | # generated using pymatgen
data_Sr3Fe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53196550
_cell_length_b 4.02231910
_cell_length_c 10.93926243
_cell_angle_alpha 100.59295878
_cell_angle_beta 99.29039169
_cell_angle_gamma 89.99999998
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sr3Fe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53196550
_cell_length_b 4.02231910
_cell_length_c 21.21364148
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.3159916196853843,
2.7203021046873084,
3.219299063342133
],
[
1.048658777547326,
1.2315880337955125,
6.410273425474232
],
[
1.682325138126676,
1.9759470451884558,
10.28445728409897
],
[
3.0388212691892535,
3.568821188620316,
7.635911024112628
],
[
... | [
[
3.4856366047971563,
0,
-0.5701909789609113
],
[
-0.12097935727059442,
3.9518940903769115,
-0.7395593524412001
],
[
0,
0,
10.939331879609046
]
] | [
38,
38,
38,
26,
26,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.441185 | 0.6449 | 0.01996 | 71 | 71 | [
"Fe",
"O",
"Sr"
] |
mp-4340 | mp-4340 | TbPO4 | # generated using pymatgen
data_TbPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80620105
_cell_length_b 5.80620105
_cell_length_c 5.80620105
_cell_angle_alpha 105.92861474
_cell_angle_beta 105.92861474
_cell_angle_gamma 116.81562909
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99429400
_cell_length_b 6.99429400
_cell_length_c 6.08338600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
0,
0,
0
],
[
3.3927883613465672,
1.147526140620312,
1.309649619775127
],
[
-0.9881715033612233,
3.4425784218609365,
1.3096496194876612
],
[
1.2023084289926724,
2.295052281240624,
-1.5934509053686057
],
[
2.138041127467286,
2.228610517698708,
... | [
[
5.5832682937004625,
0,
-1.5934509050811403
],
[
-3.1786514357151177,
4.590104562481248,
-1.5934509056560713
],
[
0,
0,
5.80620105
]
] | [
65,
65,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.501217 | 5.8729 | 0 | 141 | 141 | [
"O",
"P",
"Tb"
] |
mp-7798 | mp-7798 | MgGeN2 | # generated using pymatgen
data_MgGeN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22588700
_cell_length_b 5.55121900
_cell_length_c 6.66769800
_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_MgGeN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22588700
_cell_length_b 5.55121900
_cell_length_c 6.66769800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.0008518195809998012,
3.24663043215,
5.845244119398
],
[
2.613795319581,
5.08019806785,
2.5113951193980006
],
[
2.6137953195810004,
2.3045885678499998,
0.8224538806020003
],
[
0.0008518195809999712,
0.47102093214999996,
4.156302880602
],
[
0.038... | [
[
5.225887,
0,
3.1999328936278823e-16
],
[
-3.3991412898579854e-16,
5.551219,
3.3991412898579854e-16
],
[
0,
0,
6.667698
]
] | [
12,
12,
12,
12,
32,
32,
32,
32,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.758755 | 2.6376 | 0 | 33 | 33 | [
"Mg",
"Ge",
"N"
] |
mp-1225433 | mp-1225433 | Eu2Ge3Au | # generated using pymatgen
data_Eu2Ge3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38986600
_cell_length_b 4.39287600
_cell_length_c 8.72413200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.01014546
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Eu2Ge3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39137100
_cell_length_b 4.39137100
_cell_length_c 8.72413200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.1971027878865947,
3.8038847539083975,
8.68112202924
],
[
2.1971027878865947,
3.8038847539083975,
4.40507597076
],
[
0.0018182267223452986,
2.5359688167109655,
2.1810329999999998
],
[
2.1965049831271726,
1.2679844083554828,
6.543099000000001
],
[
... | [
[
4.389866,
0,
2.688017672792897e-16
],
[
-2.192754393166482,
3.8039532250664485,
-7.060781458407489e-16
],
[
0,
0,
8.724132
]
] | [
63,
63,
32,
32,
32,
79
] | [
1,
1,
1
] | -0.593541 | 0 | 0.057779 | 187 | 187 | [
"Au",
"Eu",
"Ge"
] |
mp-1111939 | mp-1111939 | K2CrCuF6 | # generated using pymatgen
data_K2CrCuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86187800
_cell_length_b 5.86187777
_cell_length_c 5.86187760
_cell_angle_alpha 60.00000141
_cell_angle_beta 59.99999773
_cell_angle_gamma 59.99999872
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2CrCuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.28994703
_cell_length_b 8.28994703
_cell_length_c 8.28994703
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.076535318183949,
3.5896522519068035,
8.792816643175883
],
[
1.6921784393946477,
1.1965507506356021,
2.9309388810586268
],
[
0,
0,
0
],
[
3.3843568787892986,
2.393101501271203,
5.861877762117254
],
[
2.49421016602673,
3.6519590425939006,
... | [
[
5.076535195031093,
0,
2.9309386557945563
],
[
1.6921785625475054,
4.786203002542404,
2.930939096850834
],
[
0,
0,
5.8618777715891195
]
] | [
19,
19,
24,
29,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.716356 | 0.6826 | 0.051318 | 225 | 225 | [
"Cr",
"Cu",
"F",
"K"
] |
mp-569834 | mp-569834 | LiCu2Sn | # generated using pymatgen
data_LiCu2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29755046
_cell_length_b 4.29755046
_cell_length_c 7.65334600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000701
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiCu2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29755046
_cell_length_b 4.29755046
_cell_length_c 7.65334600
_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,
3.826673
],
[
0,
0,
0
],
[
-6.031305086713439e-16,
2.481192002569479,
4.506580951948
],
[
2.148775002324125,
1.2405960012847392,
0.6799079519479998
],
[
-6.031305086713439e-16,
2.481192002569479,
6.973438048052
],
[
2.148775... | [
[
4.29755000464825,
0,
1.2173968357960957e-15
],
[
-2.148775002324126,
3.721788003854218,
2.6314907075066176e-16
],
[
0,
0,
7.653346
]
] | [
3,
3,
29,
29,
29,
29,
50,
50
] | [
1,
1,
1
] | -0.189115 | 0 | 0.004722 | 194 | 194 | [
"Li",
"Cu",
"Sn"
] |
mp-1106145 | mp-1106145 | Ce5Si3 | # generated using pymatgen
data_Ce5Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97154400
_cell_length_b 8.87514969
_cell_length_c 8.83605341
_cell_angle_alpha 120.14647041
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ce5Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.83605364
_cell_length_b 8.83605364
_cell_length_c 5.97154400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9857600569119995,
5.118549931065295,
0.022981999370282873
],
[
2.985760056912001,
2.556538922214447,
4.43443204498186
],
[
5.971532056912,
2.556185884366937,
4.434227013367276
],
[
5.971532056912,
5.118196893217785,
0.022776967755697045
],
[
1.... | [
[
5.971544,
0,
3.656516122783791e-16
],
[
-4.699420325335316e-16,
7.67473581543223,
-4.3788443972624425
],
[
0,
0,
8.83605341
]
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.461784 | 0 | 0.067965 | 193 | 193 | [
"Ce",
"Si"
] |
mp-1078784 | mp-1078784 | Sc3RhC4 | # generated using pymatgen
data_Sc3RhC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76032815
_cell_length_b 6.76032815
_cell_length_c 6.76032815
_cell_angle_alpha 150.80775221
_cell_angle_beta 141.18846693
_cell_angle_gamma 49.29232920
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sc3RhC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40725800
_cell_length_b 4.49232000
_cell_length_c 12.28893001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4543037063817215,
2.1096211860521312,
-1.1756214115695558
],
[
2.198475057088195,
0.7975844818107286,
1.6820889389540505
],
[
0.7101323556752486,
3.421657890293533,
2.726996387906838
],
[
0,
0,
0
],
[
0.11791101779226393,
3.3300412614256616... | [
[
3.297292909632914,
0,
-0.8586422752886951
],
[
-0.38868549686947085,
4.2192423721042625,
-1.4926005478504178
],
[
0,
0,
6.76032815
]
] | [
21,
21,
21,
45,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.489421 | 0 | 0.006851 | 71 | 71 | [
"C",
"Rh",
"Sc"
] |
mp-1205757 | mp-1205757 | Rb2MoBr6 | # generated using pymatgen
data_Rb2MoBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59271463
_cell_length_b 7.59271463
_cell_length_c 7.59271463
_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_Rb2MoBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.73772000
_cell_length_b 10.73772000
_cell_length_c 10.73772000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
6.575483753265764,
4.649569151516192,
11.389071945
],
[
2.1918279177552544,
1.5498563838387307,
3.7963573150000007
],
[
0,
0,
0
],
[
3.2394865931955814,
4.71781242780938,
5.6109553698529595
],
[
5.527825077825436,
1.4816131075455443,
9.57... | [
[
6.575483753265764,
0,
3.7963573150000007
],
[
2.1918279177552544,
6.199425535354923,
3.7963573150000003
],
[
0,
0,
7.592714629999999
]
] | [
37,
37,
42,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.483283 | 0 | 0 | 225 | 225 | [
"Br",
"Mo",
"Rb"
] |
mp-765807 | mp-765807 | Li4V5O9F | # generated using pymatgen
data_Li4V5O9F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22605694
_cell_length_b 5.22605694
_cell_length_c 13.12776611
_cell_angle_alpha 79.09310223
_cell_angle_beta 79.09310223
_cell_angle_gamma 33.48412924
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li4V5O9F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.00906201
_cell_length_b 3.01087400
_cell_length_c 13.12776611
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.39601818
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-4.787818181741545e-16,
1.9765734994166138,
4.83365387430119
],
[
-6.940450712330578e-17,
3.8875555674924493,
9.716131059180633
],
[
1.5054370015256544,
2.942881968466231,
7.244638343731588
],
[
1.5054370015256542,
1.0150924027259605,
2.3439274985439225
... | [
[
3.0108740030513093,
0,
1.843628605236382e-16
],
[
-1.5054370015256548,
4.905866218457718,
-0.9888413528746596
],
[
0,
0,
13.12776611
]
] | [
3,
3,
3,
3,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9
] | [
1,
1,
1
] | -2.512799 | 1.3433 | 0.062464 | 8 | 8 | [
"F",
"Li",
"O",
"V"
] |
mp-697030 | mp-697030 | Mg2H6Ru | # generated using pymatgen
data_Mg2H6Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69677577
_cell_length_b 4.69677577
_cell_length_c 4.69677577
_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_Mg2H6Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64224399
_cell_length_b 6.64224399
_cell_length_c 6.64224399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3558423775664061,
0.9587253393972964,
2.3483878849999997
],
[
4.067527132699219,
2.8761760181918907,
7.045163655
],
[
4.050058459506653,
2.8638238009190955,
4.6967757699999995
],
[
2.0424979029458923,
2.863823800919096,
5.855841397744829
],
[
2... | [
[
4.067527132699218,
0,
2.3483878849999997
],
[
1.355842377566407,
3.8349013575891875,
2.3483878849999997
],
[
0,
0,
4.69677577
]
] | [
12,
12,
1,
1,
1,
1,
1,
1,
44
] | [
1,
1,
1
] | -0.446705 | 3.1709 | 0 | 225 | 225 | [
"Mg",
"H",
"Ru"
] |
mp-22097 | mp-22097 | Mo(RhO3)2 | # generated using pymatgen
data_Mo(RhO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61790100
_cell_length_b 4.61790100
_cell_length_c 9.45189900
_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_Mo(RhO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61790100
_cell_length_b 4.61790100
_cell_length_c 9.45189900
_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
],
[
2.3089505,
2.3089505,
4.7259495
],
[
2.3089505,
2.3089505,
7.867127450367
],
[
0,
0,
3.1411779503669996
],
[
2.3089505,
2.3089505,
1.5847715496330002
],
[
0,
0,
6.310721049633
],
[
3.2051326933669997,
... | [
[
4.617901,
0,
2.827648839214681e-16
],
[
-2.827648839214681e-16,
4.617901,
2.827648839214681e-16
],
[
0,
0,
9.451899
]
] | [
42,
42,
45,
45,
45,
45,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.50381 | 0 | 0 | 136 | 136 | [
"Mo",
"O",
"Rh"
] |
mp-1104469 | mp-1104469 | CsGdZnTe3 | # generated using pymatgen
data_CsGdZnTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.78965562
_cell_length_b 8.78965562
_cell_length_c 11.84959500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.18591143
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_CsGdZnTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52230600
_cell_length_b 16.98767000
_cell_length_c 11.84959500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.2611530002805114,
4.1478963721534186,
8.887196250000002
],
[
1.018432256388199e-15,
4.345938629041273,
2.9623987500000006
],
[
0,
0,
5.9247975
],
[
0,
0,
0
],
[
6.305981924370585e-16,
7.813988447699068,
8.887196250000002
],
[
2.... | [
[
4.522306000561023,
0,
1.281065027662267e-15
],
[
-2.2611530002805114,
8.493835001194691,
5.382111810320272e-16
],
[
0,
0,
11.849595
]
] | [
55,
55,
64,
64,
30,
30,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.322788 | 0.7872 | 0 | 63 | 63 | [
"Cs",
"Gd",
"Te",
"Zn"
] |
mp-1216920 | mp-1216920 | US2 | # generated using pymatgen
data_US2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21309900
_cell_length_b 7.93111574
_cell_length_c 7.93111574
_cell_angle_alpha 96.20060743
_cell_angle_beta 109.18677088
_cell_angle_gamma 70.81322912
_symmetry_Int_Tables_number 1
_chemical_formula_structural US... | # generated using pymatgen
data_US2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.59325200
_cell_length_b 10.59325200
_cell_length_c 5.21309900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U... | [
[
2.0271920781866366,
3.7452801624486325,
2.1054818611186894
],
[
5.358093535873237,
3.7452801624486325,
8.395549283657951
],
[
3.692642959736252,
6.1682666918638,
5.250515625267928
],
[
3.6926426543236213,
1.3222936330334645,
5.250515519508712
],
[
... | [
[
4.9235234279831745,
0,
1.7132770464527358
],
[
2.4617621860766987,
7.490560324897266,
0.8566386867014387
],
[
0,
0,
7.931115411622465
]
] | [
92,
92,
92,
92,
92,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.69458 | 0 | 0.010792 | 97 | 97 | [
"S",
"U"
] |
mp-867867 | mp-867867 | SmMgAu2 | # generated using pymatgen
data_SmMgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98801750
_cell_length_b 4.98801750
_cell_length_c 4.98801750
_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_SmMgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05412200
_cell_length_b 7.05412200
_cell_length_c 7.05412200
_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
],
[
2.8798332463475633,
2.0363496171788316,
4.9880175
],
[
4.3197498695213445,
3.0545244257682467,
7.48202625
],
[
1.4399166231737814,
1.0181748085894151,
2.4940087499999986
]
] | [
[
4.319749869521345,
0,
2.4940087500000003
],
[
1.4399166231737808,
4.072699234357662,
2.49400875
],
[
0,
0,
4.988017499999999
]
] | [
62,
12,
79,
79
] | [
1,
1,
1
] | -0.753576 | 0 | 0 | 225 | 225 | [
"Sm",
"Mg",
"Au"
] |
mp-867681 | mp-867681 | Li5Si2BiO8 | # generated using pymatgen
data_Li5Si2BiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43368043
_cell_length_b 5.43368043
_cell_length_c 6.47183533
_cell_angle_alpha 89.34832483
_cell_angle_beta 89.34832483
_cell_angle_gamma 92.68069384
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li5Si2BiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50253400
_cell_length_b 7.86203000
_cell_length_c 6.47183533
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.94396866
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.9478201530103584,
0.9033876229815896,
1.7887128023458194
],
[
3.5809956258704854,
1.767394403599032,
3.174116982616659
],
[
1.5865146425825472,
3.6704182518893544,
3.174116982616659
],
[
1.3905966292941614,
3.8573524240983224,
-0.061800682383341334
]... | [
[
5.433328969519695,
0,
-0.061800682383341354
],
[
-0.2548518883726453,
5.427348727142456,
-0.06180068238334134
],
[
0,
0,
6.47183533
]
] | [
3,
3,
3,
3,
3,
14,
14,
83,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.571286 | 2.7864 | 0.064012 | 5 | 5 | [
"Bi",
"Li",
"O",
"Si"
] |
mp-676861 | mp-676861 | AlSbO4 | # generated using pymatgen
data_AlSbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53104833
_cell_length_b 4.53104833
_cell_length_c 3.05552600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.16121286
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AlSbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34260800
_cell_length_b 6.47247400
_cell_length_c 3.05552600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5277629999999998,
2.265058898004222,
2.2196119577905193
],
[
0,
0,
0
],
[
3.055526,
3.1191582470280617,
3.0565743563863372
],
[
1.527763,
0.9157270715207387,
3.596571587697662
],
[
1.5277629999999998,
3.6143907244877047,
0.8426523278833... | [
[
3.055526,
0,
1.8709700678057578e-16
],
[
-2.7738971293211016e-16,
4.530117796008444,
-0.09182441441896147
],
[
0,
0,
4.53104833
]
] | [
13,
51,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.543367 | 1.6178 | 0 | 65 | 65 | [
"Al",
"Sb",
"O"
] |
mvc-6413 | mvc-6413 | Ca(FeO2)2 | # generated using pymatgen
data_Ca(FeO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23859262
_cell_length_b 5.23859262
_cell_length_c 10.13688800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 145.97569000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ca(FeO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06535800
_cell_length_b 10.01873200
_cell_length_c 10.13688800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.452555875773675e-16,
3.9095596946615645,
2.5342220000000006
],
[
1.532678999939606,
1.0998063052891875,
7.602666000000001
],
[
1.5326789999396064,
3.6527795935040883,
9.419855227320001
],
[
-2.6374211813647057e-16,
1.356586406446663,
0.7170327726800013... | [
[
3.0653579998792124,
0,
8.683452491766044e-16
],
[
-1.532678999939606,
5.009365999950751,
3.207712842059973e-16
],
[
0,
0,
10.136888
]
] | [
20,
20,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.146982 | 0.6899 | 0.041676 | 63 | 63 | [
"Ca",
"Fe",
"O"
] |
mp-4487 | mp-4487 | Er(MnGe)2 | # generated using pymatgen
data_Er(MnGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08850470
_cell_length_b 6.08850470
_cell_length_c 6.08850470
_cell_angle_alpha 142.45886845
_cell_angle_beta 142.45886845
_cell_angle_gamma 54.13819460
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Er(MnGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91831000
_cell_length_b 3.91831000
_cell_length_c 10.84312000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.675310281523624,
0.9212710760779829,
1.783421158980404
],
[
0.6061038999817778,
2.7638132282339485,
1.7834211590161675
],
[
2.0281010047786845,
2.2775921498701193,
-0.12094988809809311
],
[
1.2533131767267178,
1.407492154441812... | [
[
3.7099134722945477,
0,
-1.2608311910374774
],
[
-0.4284992907891453,
3.6850843043119315,
-1.2608311909659506
],
[
0,
0,
6.0885047
]
] | [
68,
25,
25,
32,
32
] | [
1,
1,
1
] | -0.47516 | 0 | 0 | 139 | 139 | [
"Er",
"Ge",
"Mn"
] |
mp-7883 | mp-7883 | Ca(GeAu)2 | # generated using pymatgen
data_Ca(GeAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11312747
_cell_length_b 6.11312747
_cell_length_c 6.11312747
_cell_angle_alpha 136.61842032
_cell_angle_beta 136.61842032
_cell_angle_gamma 63.02568303
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ca(GeAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51879200
_cell_length_b 4.51879200
_cell_length_c 10.42316399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
1.347485750622814,
1.5805857341462908,
3.387667187251487
],
[
2.1870236244452252,
2.5653542825527462,
-0.6148072340698771
],
[
2.983040019742185,
1.036485004174759,
1.3864299763642878
],
[
0.5514693553258535,
3.1094550125242773,
... | [
[
4.198825351950352,
0,
-1.6701337588622296
],
[
-0.6643159768823123,
4.145940016699036,
-1.6701337579561613
],
[
0,
0,
6.11312747
]
] | [
20,
32,
32,
79,
79
] | [
1,
1,
1
] | -0.436452 | 0 | 0.024963 | 139 | 139 | [
"Au",
"Ca",
"Ge"
] |
mp-753460 | mp-753460 | BaCa2I6 | # generated using pymatgen
data_BaCa2I6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.58853700
_cell_length_b 8.19889500
_cell_length_c 14.29666749
_cell_angle_alpha 56.04293510
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaCa2I6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.19889500
_cell_length_b 8.58853700
_cell_length_c 14.29666749
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.95706490
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.805664692490833,
5.755882903734001,
6.130778427663501
],
[
7.904449911105687,
2.832654096266,
0.12690398961571428
],
[
3.9637548383728083,
2.270285282043,
8.820408254538966
],
[
3.959656053154193,
1.929603784864,
2.904738833900838
],
[
8.062540... | [
[
8.197570437229711,
0,
-0.14737078300153852
],
[
-5.258962173204306e-16,
8.588537,
5.258962173204306e-16
],
[
0,
0,
11.860378093094038
]
] | [
56,
56,
20,
20,
20,
20,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.896624 | 3.8794 | 0.049885 | 7 | 7 | [
"Ba",
"Ca",
"I"
] |
mp-35907 | mp-35907 | La5TlTe8 | # generated using pymatgen
data_La5TlTe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45140642
_cell_length_b 8.45140642
_cell_length_c 8.45140642
_cell_angle_alpha 109.31680555
_cell_angle_beta 109.31680555
_cell_angle_gamma 109.78049417
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_La5TlTe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.77743200
_cell_length_b 9.77743200
_cell_length_c 9.72156000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.03336174784534,
1.728736253279353,
4.204064911057419
],
[
-1.9824799406180884,
3.446924916314784,
2.795650929368441
],
[
2.5062461211616696,
0.8701761951236671,
-1.3527186411691643
],
[
-2.987775027372309,
6.843090416311917,
-0.04748837855924298
],
... | [
[
7.9756257667218575,
0,
-2.795650929852561
],
[
-3.964959881236177,
6.893849832629568,
-2.860104561263117
],
[
0,
0,
8.45140642
]
] | [
57,
57,
57,
57,
57,
81,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.71908 | 1.0813 | 0 | 82 | 82 | [
"La",
"Te",
"Tl"
] |
mp-1184431 | mp-1184431 | Gd3Dy | # generated using pymatgen
data_Gd3Dy
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94577600
_cell_length_b 4.94577600
_cell_length_c 4.94577600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | # generated using pymatgen
data_Gd3Dy
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94577600
_cell_length_b 4.94577600
_cell_length_c 4.94577600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | [
[
-1.5142071869249502e-16,
2.472888,
2.472888
],
[
2.472888,
2.472888,
3.0284143738499004e-16
],
[
2.472888,
0,
2.472888
],
[
0,
0,
0
]
] | [
[
4.945776,
0,
3.0284143738499004e-16
],
[
-3.0284143738499004e-16,
4.945776,
3.0284143738499004e-16
],
[
0,
0,
4.945776
]
] | [
64,
64,
64,
66
] | [
1,
1,
1
] | 0.045947 | 0 | 0.045947 | 221 | 221 | [
"Dy",
"Gd"
] |
mp-1520455 | mp-1520455 | Ba2LaBiO6 | # generated using pymatgen
data_Ba2LaBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32102073
_cell_length_b 6.32102073
_cell_length_c 6.32102073
_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_Ba2LaBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.93927324
_cell_length_b 8.93927324
_cell_length_c 8.93927324
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.474164530028056,
3.870818860513709,
9.481531095
],
[
1.8247215100093523,
1.2902729535045696,
3.1605103649999986
],
[
3.649443020018703,
2.580545907009139,
6.321020729999999
],
[
0,
0,
0
],
[
2.69566758274539,
3.9293880658593867,
4.66903... | [
[
5.474164530028058,
0,
3.1605103649999995
],
[
1.824721510009351,
5.161091814018278,
3.1605103650000004
],
[
0,
0,
6.32102073
]
] | [
56,
56,
57,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.759975 | 1.9852 | 0.028197 | 225 | 225 | [
"Ba",
"Bi",
"La",
"O"
] |
mp-998155 | mp-998155 | RbSrCl3 | # generated using pymatgen
data_RbSrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70254771
_cell_length_b 5.70254771
_cell_length_c 5.69859181
_cell_angle_alpha 89.92488093
_cell_angle_beta 89.92488093
_cell_angle_gamma 90.06517747
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbSrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06003201
_cell_length_b 8.06920601
_cell_length_c 5.69859181
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.10629491
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.691580135333315,
0.014917842306650952,
5.680184747561583
],
[
2.766268467117521,
2.8636896842008794,
2.838489473555367
],
[
2.755930260730052,
0.006210065088663335,
2.8361485500328873
],
[
5.615280400016182,
2.788136743558363,
2.910221181171726
],
... | [
[
5.698586912294898,
0,
-0.00747127970118652
],
[
0.0074849775526031415,
5.702539108047105,
0.0064869970404340125
],
[
0,
0,
5.70254771
]
] | [
37,
38,
17,
17,
17
] | [
1,
1,
1
] | -2.600416 | 4.6611 | 0.041047 | 8 | 8 | [
"Cl",
"Rb",
"Sr"
] |
mp-13580 | mp-13580 | LuGePt | # generated using pymatgen
data_LuGePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33422200
_cell_length_b 6.88430400
_cell_length_c 7.59378400
_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_LuGePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33422200
_cell_length_b 6.88430400
_cell_length_c 7.59378400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2506664999999995,
3.424232156688,
6.048661581952
],
[
1.0835555,
0.017919843312,
2.2517695819520003
],
[
3.250666499999999,
6.866384156688,
5.3420144180480005
],
[
1.0835554999999997,
3.4600718433120004,
1.5451224180480003
],
[
1.08355549999999... | [
[
4.334222,
0,
2.6539455495470196e-16
],
[
-4.21542042897866e-16,
6.884304,
4.21542042897866e-16
],
[
0,
0,
7.593784
]
] | [
71,
71,
71,
71,
32,
32,
32,
32,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.11957 | 0 | 0 | 62 | 62 | [
"Ge",
"Lu",
"Pt"
] |
mp-567658 | mp-567658 | Ba2Li3NbN4 | # generated using pymatgen
data_Ba2Li3NbN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36165016
_cell_length_b 6.36165016
_cell_length_c 11.14004110
_cell_angle_alpha 64.48057532
_cell_angle_beta 64.48057532
_cell_angle_gamma 53.39223178
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba2Li3NbN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.36701999
_cell_length_b 5.71605000
_cell_length_c 11.14004110
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.83055532
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.201891348106041,
3.9415409551164884,
7.001071541969863
],
[
3.996327240766155,
1.1012328840727812,
2.3448917376544194
],
[
5.975978281045214,
1.7390751869709247,
5.755465676456533
],
[
4.1815423883851,
4.579383258014632,
10.411645480771977
],
[
... | [
[
5.485875164561914,
0,
1.6057400894932525
],
[
2.6919944645893414,
5.680616142087414,
0.9769128963752436
],
[
0,
0,
10.1738842325579
]
] | [
56,
56,
56,
56,
3,
3,
3,
3,
3,
3,
41,
41,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.925487 | 2.4101 | 0.013622 | 15 | 15 | [
"Ba",
"Li",
"N",
"Nb"
] |
mp-21502 | mp-21502 | BRh2 | # generated using pymatgen
data_BRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84564400
_cell_length_b 5.39987800
_cell_length_c 6.78834000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BR... | # generated using pymatgen
data_BRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84564400
_cell_length_b 5.39987800
_cell_length_c 6.78834000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BR... | [
[
0.9614109999999999,
1.25679460511,
0.6845837239800001
],
[
0.9614109999999998,
3.95673360511,
2.70958627602
],
[
2.884233,
1.4431443948900002,
4.07875372398
],
[
2.8842329999999996,
4.1430833948900005,
6.10375627602
],
[
0.961411,
0.037350956... | [
[
3.845644,
0,
2.354777807630112e-16
],
[
-3.3064716542431056e-16,
5.399878,
3.3064716542431056e-16
],
[
0,
0,
6.78834
]
] | [
5,
5,
5,
5,
45,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.193088 | 0 | 0.074467 | 62 | 62 | [
"B",
"Rh"
] |
mp-756884 | mp-756884 | Li3Mn2Cr2O8 | # generated using pymatgen
data_Li3Mn2Cr2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87626200
_cell_length_b 5.88194779
_cell_length_c 5.91316423
_cell_angle_alpha 118.88058922
_cell_angle_beta 119.17049697
_cell_angle_gamma 90.41566961
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Li3Mn2Cr2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87626200
_cell_length_b 5.88194779
_cell_length_c 5.91316423
_cell_angle_alpha 118.88058922
_cell_angle_beta 119.17049697
_cell_angle_gamma 90.41566961
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.565497166999699,
0,
1.5245073755825638
],
[
1.7481599122184988,
2.442051034650947,
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],
[
0,
0,
2.956582115
],
[
0,
0,
0
],
[
-0.8173372547812003,
2.442051034650947,
1.5361335917586822
],
[
-0.8173372547812003,... | [
[
5.130994333999398,
0,
-2.864149478834872
],
[
-1.6346745095624007,
4.884102069301894,
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[
0,
0,
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] | [
3,
3,
3,
25,
25,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.19686 | 0.1393 | 0.061607 | 2 | 2 | [
"Cr",
"Li",
"Mn",
"O"
] |
mp-1188330 | mp-1188330 | PrGe2Ir | # generated using pymatgen
data_PrGe2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41931900
_cell_length_b 9.09129600
_cell_length_c 9.61187067
_cell_angle_alpha 118.22402198
_cell_angle_beta 103.29051637
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_PrGe2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41931900
_cell_length_b 9.09129600
_cell_length_c 16.35145800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.2687788540259212,
2.102849772424797,
-1.1378557828380904
],
[
-0.7468184950334862,
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],
[
0.17456048250281275,
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0.7389900451397979
],
[
3.110798271030057,
2.3225655562574308,
3.557471620565685
],
... | [
[
4.300956102592277,
0,
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],
[
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],
[
0,
0,
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]
] | [
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59,
59,
59,
32,
32,
32,
32,
32,
32,
32,
32,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.79136 | 0 | 0 | 71 | 71 | [
"Ge",
"Ir",
"Pr"
] |
mp-1223691 | mp-1223691 | La3ZnCuRh2PbO12 | # generated using pymatgen
data_La3ZnCuRh2PbO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59285600
_cell_length_b 5.74425524
_cell_length_c 7.94023567
_cell_angle_alpha 90.52373716
_cell_angle_beta 90.26686582
_cell_angle_gamma 90.63721085
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_La3ZnCuRh2PbO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59285600
_cell_length_b 5.74425524
_cell_length_c 7.94023567
_cell_angle_alpha 90.52373716
_cell_angle_beta 90.26686582
_cell_angle_gamma 90.63721085
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
2.8665817673814056,
0.2985380738911071,
1.9626579433930973
],
[
0.04781651788728522,
2.5598676337655495,
5.930259938277662
],
[
2.678984841084128,
5.422747650435061,
5.900108631888687
],
[
-0.047448344447110755,
5.729935672173871,
3.909909478805702
],
... | [
[
5.592795334260149,
0,
-0.026049679727280617
],
[
-0.06412825706598012,
5.743657269390444,
-0.05250714895563917
],
[
0,
0,
7.94023567
]
] | [
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57,
57,
30,
29,
45,
45,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.24977 | 0 | 0.02816 | 1 | 1 | [
"Cu",
"La",
"O",
"Pb",
"Rh",
"Zn"
] |
mp-1211320 | mp-1211320 | KRb2InF6 | # generated using pymatgen
data_KRb2InF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55130800
_cell_length_b 6.55506400
_cell_length_c 11.35741468
_cell_angle_alpha 54.79755426
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_KRb2InF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55506400
_cell_length_b 6.55130800
_cell_length_c 11.35741468
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.20244574
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
6.551308,
0,
4.640188674849433
],
[
3.275654,
3.2775308163877077,
9.283162785557884
],
[
3.458920289991999,
6.543675490719285,
2.337005434037259
],
[
3.0923877100079995,
0.011386142056130822,
6.948942787379643
],
[
0.18326628999200087,
3.2889... | [
[
6.551308,
0,
4.011519186214224e-16
],
[
-4.0138176233960175e-16,
6.555061632775415,
0.005570871718034954
],
[
0,
0,
9.280377349698867
]
] | [
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19,
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37,
37,
37,
49,
49,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.006164 | 5.5594 | 0 | 14 | 14 | [
"F",
"In",
"K",
"Rb"
] |
mp-11595 | mp-11595 | Yb5Ge3 | # generated using pymatgen
data_Yb5Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.82268086
_cell_length_b 8.82268086
_cell_length_c 6.48181600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000643
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Yb5Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.82268086
_cell_length_b 8.82268086
_cell_length_c 6.48181600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.481816000000002,
5.09377683945431,
5.716474472890164e-7
],
[
3.240908000000001,
2.5468884197271557,
4.411340715823724
],
[
6.481816000000001,
2.5468884197271557,
4.411340715823724
],
[
3.240908000000002,
5.09377683945431,
5.716474472890164e-7
],
[
... | [
[
6.481816,
0,
3.9689676085310504e-16
],
[
2.925281185028072e-15,
7.640665259181463,
-4.411339572528829
],
[
0,
0,
8.82268086
]
] | [
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.582287 | 0 | 0.074388 | 193 | 193 | [
"Ge",
"Yb"
] |
mp-12896 | mp-12896 | NdAl4Co | # generated using pymatgen
data_NdAl4Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03574100
_cell_length_b 6.88399200
_cell_length_c 7.68983000
_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_NdAl4Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03574100
_cell_length_b 6.88399200
_cell_length_c 7.68983000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.6159545519095237e-16,
2.6390540571120003,
5.7673725
],
[
-2.59927483216847e-16,
4.244937942888001,
1.9224575000000002
],
[
0,
0,
3.844915
],
[
0,
0,
0
],
[
2.0178705,
0.28699362648,
5.7673725
],
[
2.0178704999999995,
6.5969... | [
[
4.035741,
0,
2.471178648918869e-16
],
[
-4.2152293840779935e-16,
6.883992,
4.2152293840779935e-16
],
[
0,
0,
7.68983
]
] | [
60,
60,
13,
13,
13,
13,
13,
13,
13,
13,
27,
27
] | [
1,
1,
1
] | -0.512982 | 0 | 0 | 51 | 51 | [
"Al",
"Co",
"Nd"
] |
mp-37620 | mp-37620 | LiMnO2 | # generated using pymatgen
data_LiMnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22276082
_cell_length_b 5.15533750
_cell_length_c 4.22548646
_cell_angle_alpha 65.80480247
_cell_angle_beta 89.99754584
_cell_angle_gamma 65.82045910
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiMnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22412364
_cell_length_b 4.22412364
_cell_length_c 8.40348608
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6975791719307916,
0.952263162965658,
0.8457624267031487
],
[
1.5419689589769976,
1.8947751475184165,
-1.7349327289921905
],
[
0.3842411875491812,
2.8400316565412402,
0.8449182110802346
],
[
0.004750166414843554,
0.008905547764626546,
-0.001066004842573... | [
[
3.8523616691325233,
0,
-1.7294561321772677
],
[
-0.7772444585433557,
3.7751368226479634,
-1.7317531133491337
],
[
0,
0,
5.155169354363676
]
] | [
3,
3,
25,
25,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.145676 | 0 | 0.014194 | 141 | 141 | [
"Li",
"Mn",
"O"
] |
mp-752917 | mp-752917 | Na3VO4 | # generated using pymatgen
data_Na3VO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98183292
_cell_length_b 5.98183292
_cell_length_c 5.98183292
_cell_angle_alpha 129.59764115
_cell_angle_beta 129.59764115
_cell_angle_gamma 74.05082574
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na3VO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09410400
_cell_length_b 5.09410400
_cell_length_c 9.55141399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.794251144783513,
2.247397206769445,
3.8127740481178436
],
[
3.201744800176986,
1.1236986033847225,
0.8218575881029598
],
[
0.38675748939004,
3.371095810154168,
0.8218575881327271
],
[
0,
0,
0
],
[
2.496704056468548,
3.127257708014097,
1... | [
[
4.609238455570459,
0,
-2.1690588719119237
],
[
-1.0207361660034333,
4.494794413538891,
-2.169058871852389
],
[
0,
0,
5.98183292
]
] | [
11,
11,
11,
23,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.275747 | 3.9304 | 0.019046 | 121 | 121 | [
"Na",
"O",
"V"
] |
mvc-6545 | mvc-6545 | Ca(BiO2)2 | # generated using pymatgen
data_Ca(BiO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99774028
_cell_length_b 6.99774028
_cell_length_c 6.99774028
_cell_angle_alpha 120.45167514
_cell_angle_beta 118.33082173
_cell_angle_gamma 91.06729614
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ca(BiO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94991200
_cell_length_b 7.17354200
_cell_length_c 9.80369800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.0162252370708953,
1.457897709797975e-16,
1.7256026546571157
],
[
4.06800911713758,
2.8946182726385934,
6.884902854342757
],
[
6.060945862581667,
2.180226482951389,
10.399137767915231
],
[
2.0750723716934933,
3.609010062325798,
3.3706679407702795
],
... | [
[
6.032450474141791,
0,
3.4512053093142305
],
[
2.1035677601333695,
5.789236545277187,
3.3208601186573663
],
[
0,
0,
6.9977402807139155
]
] | [
20,
20,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.087547 | 1.7393 | 0.05271 | 74 | 74 | [
"Bi",
"Ca",
"O"
] |
mp-19086 | mp-19086 | BaCoO2 | # generated using pymatgen
data_BaCoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91432191
_cell_length_b 5.91432191
_cell_length_c 6.89389200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999905
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaCoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91432191
_cell_length_b 5.91432191
_cell_length_c 6.89389200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0252684179472646,
1.775816957281238,
1.1489842979640008
],
[
3.9824294154098623,
3.3461360384218715,
5.744907702036002
],
[
3.863785159030666,
6.690384390590887e-17,
3.446946000000001
],
[
3.541229866071435,
4.14931769107799e-17,
1.0031487775870232e-15... | [
[
5.914321994925196,
0,
1.6753910657731847e-15
],
[
-2.9571609974625983,
5.12195299570311,
3.6214776981042803e-16
],
[
0,
0,
6.893892
]
] | [
56,
56,
56,
27,
27,
27,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.051543 | 0.5262 | 0.00247 | 152 | 152 | [
"Ba",
"Co",
"O"
] |
mp-1114343 | mp-1114343 | Rb3CoF6 | # generated using pymatgen
data_Rb3CoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49063073
_cell_length_b 6.49063073
_cell_length_c 6.49063073
_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_Rb3CoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.17913801
_cell_length_b 9.17913801
_cell_length_c 9.17913801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.621051098763935,
3.974683349332073,
9.735946095
],
[
1.8736836995879769,
1.32489444977736,
3.245315365
],
[
3.747367399175956,
2.6497888995547156,
6.4906307299999995
],
[
0,
0,
0
],
[
2.665363778440087,
4.179973094536176,
4.616545484911... | [
[
5.621051098763937,
0,
3.2453153649999997
],
[
1.8736836995879773,
5.29957779910943,
3.2453153650000006
],
[
0,
0,
6.49063073
]
] | [
37,
37,
37,
27,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.676283 | 2.9405 | 0 | 225 | 225 | [
"Co",
"F",
"Rb"
] |
mp-1103382 | mp-1103382 | DyAlPd | # generated using pymatgen
data_DyAlPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46219500
_cell_length_b 6.89513200
_cell_length_c 7.81882900
_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_DyAlPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46219500
_cell_length_b 6.89513200
_cell_length_c 7.81882900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.11554875,
0.23352433057600003,
2.5130341912320002
],
[
1.1155487499999999,
3.681090330576,
1.3963803087680002
],
[
3.3466462499999996,
6.661607669424,
5.305794808768001
],
[
3.34664625,
3.214041669424,
6.422448691232001
],
[
1.11554875,
0.9... | [
[
4.462195,
0,
2.732306411960662e-16
],
[
-4.2220506667492443e-16,
6.895132,
4.2220506667492443e-16
],
[
0,
0,
7.818829
]
] | [
66,
66,
66,
66,
13,
13,
13,
13,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.881901 | 0 | 0 | 62 | 62 | [
"Al",
"Dy",
"Pd"
] |
mp-1185362 | mp-1185362 | LiGd2In | # generated using pymatgen
data_LiGd2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30255698
_cell_length_b 5.30255698
_cell_length_c 5.30255698
_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_LiGd2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49894800
_cell_length_b 7.49894800
_cell_length_c 7.49894800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
4.592149049694494,
3.2471397332583374,
7.953835470000002
],
[
1.5307163498981646,
1.0823799110861123,
2.651278490000001
],
[
3.061432699796329,
2.1647598221722255,
5.302556980000001
]
] | [
[
4.592149049694494,
0,
2.651278490000001
],
[
1.5307163498981649,
4.329519644344449,
2.6512784900000006
],
[
0,
0,
5.302556980000001
]
] | [
3,
64,
64,
49
] | [
1,
1,
1
] | -0.280929 | 0 | 0.020167 | 225 | 225 | [
"Gd",
"In",
"Li"
] |
mp-573891 | mp-573891 | K2Ag4Se3 | # generated using pymatgen
data_K2Ag4Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.37836880
_cell_length_b 9.37836880
_cell_length_c 12.06446175
_cell_angle_alpha 72.21764709
_cell_angle_beta 72.21764709
_cell_angle_gamma 27.71978577
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_K2Ag4Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.21062400
_cell_length_b 4.49314800
_cell_length_c 12.06446175
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.33429303
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.2465739999676186,
5.426727455118543,
6.114022010200283
],
[
-6.426162400176055e-16,
3.216375004504407,
3.0862668253368573
],
[
-7.342538986826774e-16,
5.812676552350546,
0.021720761836360573
],
[
2.246573999967619,
2.830425907272406,
9.178568073700783
... | [
[
4.493147999935239,
0,
2.7512596581080113e-16
],
[
-2.2465739999676213,
8.64310245962295,
-2.8641729144628574
],
[
0,
0,
12.06446175
]
] | [
19,
19,
19,
19,
47,
47,
47,
47,
47,
47,
47,
47,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.672544 | 0.0042 | 0 | 12 | 12 | [
"Ag",
"K",
"Se"
] |
mp-976743 | mp-976743 | LiEr2In | # generated using pymatgen
data_LiEr2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22522071
_cell_length_b 5.22522071
_cell_length_c 5.22522071
_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_LiEr2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38957799
_cell_length_b 7.38957799
_cell_length_c 7.38957799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
4.5251738752405615,
3.1997811332308097,
7.837831065000001
],
[
1.5083912917468536,
1.066593711076936,
2.612610355
],
[
3.016782583493707,
2.1331874221538736,
5.22522071
]
] | [
[
4.5251738752405615,
0,
2.6126103550000006
],
[
1.508391291746854,
4.266374844307745,
2.6126103550000006
],
[
0,
0,
5.22522071
]
] | [
3,
68,
68,
49
] | [
1,
1,
1
] | -0.250947 | 0 | 0.012281 | 225 | 225 | [
"Er",
"In",
"Li"
] |
mp-625184 | mp-625184 | Sr(HO)2 | # generated using pymatgen
data_Sr(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99687100
_cell_length_b 6.07788000
_cell_length_c 10.07212400
_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_Sr(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99687100
_cell_length_b 6.07788000
_cell_length_c 10.07212400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9984354999999998,
2.10609482184,
3.4367900070320005
],
[
1.9984354999999998,
3.97178517816,
8.472852007032001
],
[
-5.960931797925834e-17,
0.9734940396000001,
6.652355882528
],
[
-3.1255349640082743e-16,
5.1043859604,
1.6162938825280004
],
[
1.... | [
[
3.996871,
0,
2.4473776383774403e-16
],
[
-3.721628143800858e-16,
6.07788,
3.721628143800858e-16
],
[
0,
0,
10.072124
]
] | [
38,
38,
38,
38,
1,
1,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.114516 | 3.973 | 0.00166 | 26 | 26 | [
"H",
"O",
"Sr"
] |
mp-771246 | mp-771246 | Li2V3TeO8 | # generated using pymatgen
data_Li2V3TeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24418513
_cell_length_b 6.24398616
_cell_length_c 6.24442507
_cell_angle_alpha 57.87771193
_cell_angle_beta 57.87540000
_cell_angle_gamma 57.88414509
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li2V3TeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04309096
_cell_length_b 6.04309096
_cell_length_c 15.53569531
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.00006647425256627487,
1.1100064342866474,
1.6475460776150377
],
[
3.021472759737313,
3.2303217647333766,
1.6719624650556488
],
[
3.021427122290559,
0.000008680673759637185,
6.24364027610547
],
[
-1.510636355348065,
2.1701554188362526,
-1.46176534457894... | [
[
6.0428421584241825,
0,
-0.001040543973514277
],
[
-3.0213029241979923,
4.340336879693783,
-2.9236356474825067
],
[
0,
0,
6.24418513
]
] | [
3,
3,
23,
23,
23,
52,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.265158 | 0.3071 | 0.045099 | 166 | 166 | [
"Li",
"O",
"Te",
"V"
] |
mp-1206093 | mp-1206093 | ThNiGe2 | # generated using pymatgen
data_ThNiGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.58341048
_cell_length_b 8.58341048
_cell_length_c 4.26589300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.21348523
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ThNiGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26725800
_cell_length_b 16.62799600
_cell_length_c 4.26589300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0664732500000003,
1.6208190855664093,
6.315759035388836
],
[
3.1994197500000006,
2.5124958818487,
1.2069064163323033
],
[
1.0664732500000003,
0.7510860803899168,
2.9267169549152263
],
[
3.1994197500000006,
3.3822330203442927,
4.595956019478886
],
[... | [
[
4.265893,
0,
2.61210610397755e-16
],
[
6.646884064231749e-16,
4.13331910073421,
-1.060737505605887
],
[
0,
0,
8.58341048
]
] | [
90,
90,
28,
28,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.732941 | 0 | 0 | 63 | 63 | [
"Ge",
"Ni",
"Th"
] |
mp-1218892 | mp-1218892 | SnTePbSe | # generated using pymatgen
data_SnTePbSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75039167
_cell_length_b 7.75039167
_cell_length_c 7.75039130
_cell_angle_alpha 33.55090930
_cell_angle_beta 33.55090930
_cell_angle_gamma 33.55091101
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SnTePbSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47386184
_cell_length_b 4.47386184
_cell_length_c 21.92192520
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.085843458094031,
1.8896418507235009,
5.264128806314489
],
[
1.5420307563440119,
0.9442753308329573,
2.6350200226577574
],
[
0.03274791976914239,
0.02005346044291184,
7.641756781855275
],
[
4.685245379817468,
2.869048890795106,
7.708831735540619
]
] | [
[
4.283468673265697,
0,
1.2912530321227127
],
[
1.947109669417406,
3.815346355196317,
1.2912530321227125
],
[
0,
0,
7.7503913
]
] | [
50,
52,
82,
34
] | [
1,
1,
1
] | -0.633703 | 0.285 | 0.013198 | 160 | 160 | [
"Pb",
"Se",
"Sn",
"Te"
] |
mp-3187 | mp-3187 | BaCeO3 | # generated using pymatgen
data_BaCeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28692200
_cell_length_b 6.30357100
_cell_length_c 8.88501000
_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_BaCeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28692200
_cell_length_b 6.30357100
_cell_length_c 8.88501000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1052428011619995,
6.1560548314579995,
2.2212525000000003
],
[
0.03821819883799981,
3.004269331458,
2.2212525
],
[
3.1816791988379993,
0.147516168542,
6.6637575
],
[
6.248703801162,
3.2993016685420002,
6.6637575
],
[
3.143461,
3.1517855,
... | [
[
6.286922,
0,
3.849629451894538e-16
],
[
-3.85982402417404e-16,
6.303571,
3.85982402417404e-16
],
[
0,
0,
8.88501
]
] | [
56,
56,
56,
56,
58,
58,
58,
58,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.59061 | 2.229 | 0 | 62 | 62 | [
"Ba",
"Ce",
"O"
] |
mp-756498 | mp-756498 | Li3FeNi3O8 | # generated using pymatgen
data_Li3FeNi3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88074364
_cell_length_b 5.88074364
_cell_length_c 5.88074381
_cell_angle_alpha 59.30444445
_cell_angle_beta 59.30444445
_cell_angle_gamma 59.30444940
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li3FeNi3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81880982
_cell_length_b 5.81880982
_cell_length_c 14.48007862
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
2.940371905
],
[
0.8544911882306941,
2.379634555145361,
4.37975392560892
],
[
4.237384205049116,
4.759269110290722,
7.258517966826759
],
[
0,
0,
0
],
[
3.382893016818422,
2.3796345551453615,
2.87876404121784
],
[
4.237384205... | [
[
5.056803657175455,
0,
2.8787640412178397
],
[
1.7089823764613883,
4.759269110290722,
2.8787640412178397
],
[
0,
0,
5.88074381
]
] | [
3,
3,
3,
26,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.45235 | 0 | 0.037999 | 166 | 166 | [
"Fe",
"Li",
"Ni",
"O"
] |
mp-754203 | mp-754203 | SmErO3 | # generated using pymatgen
data_SmErO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74318100
_cell_length_b 6.00022700
_cell_length_c 8.42913900
_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_SmErO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74318100
_cell_length_b 6.00022700
_cell_length_c 8.42913900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.641934462151,
0.313133846449,
2.1072847500000003
],
[
2.7703439621509998,
2.686979653551,
6.3218542499999995
],
[
2.972837037849,
3.3132473464489998,
2.1072847500000003
],
[
0.10124653784899965,
5.687093153550999,
6.3218542499999995
],
[
2.8715... | [
[
5.743181,
0,
3.5166841142869474e-16
],
[
-3.6740793948537625e-16,
6.000227,
3.6740793948537625e-16
],
[
0,
0,
8.429139
]
] | [
62,
62,
62,
62,
68,
68,
68,
68,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.900012 | 4.6071 | 0.059512 | 62 | 62 | [
"Er",
"O",
"Sm"
] |
mp-24012 | mp-24012 | HoHSe | # generated using pymatgen
data_HoHSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82304604
_cell_length_b 3.82304604
_cell_length_c 3.89644000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000066
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoHSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82304604
_cell_length_b 3.82304604
_cell_length_c 3.89644000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9115230009308448,
1.103618333829027,
1.948220000000001
],
[
0,
0,
1.94822
],
[
-2.1549599149061035e-16,
2.207236667658054,
3.8964400000000006
]
] | [
[
3.823046001861689,
0,
1.0829807915522494e-15
],
[
-1.911523000930845,
3.310855001487081,
2.340940547939482e-16
],
[
0,
0,
3.89644
]
] | [
67,
1,
34
] | [
1,
1,
1
] | -1.647179 | 1.55 | 0 | 187 | 187 | [
"Ho",
"H",
"Se"
] |
mp-1218275 | mp-1218275 | SrEuTe2 | # generated using pymatgen
data_SrEuTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.17255097
_cell_length_b 8.17255097
_cell_length_c 8.17255044
_cell_angle_alpha 33.56595190
_cell_angle_beta 33.56595190
_cell_angle_gamma 33.56594672
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrEuTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71960428
_cell_length_b 4.71960428
_cell_length_c 23.11474166
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.28618047638521,
2.012428856839148,
5.4490479944992405
],
[
0,
0,
0
],
[
1.648190390291955,
1.0093377180053884,
2.7076133231713233
],
[
4.924170562478465,
3.015519995672907,
8.19048266582716
]
] | [
[
4.518574720384178,
0,
1.3627727744992406
],
[
2.0537862323862415,
4.024857713678296,
1.3627727744992406
],
[
0,
0,
8.17255044
]
] | [
38,
63,
52,
52
] | [
1,
1,
1
] | -1.915115 | 0.1071 | 0.007848 | 166 | 166 | [
"Eu",
"Sr",
"Te"
] |
mp-1226755 | mp-1226755 | CeGaCu4 | # generated using pymatgen
data_CeGaCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23829874
_cell_length_b 5.23829874
_cell_length_c 4.06024800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000940
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeGaCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23829874
_cell_length_b 5.23829874
_cell_length_c 4.06024800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.157886628054628e-15,
3.024332901167881,
4.96174950515882e-7
],
[
5.789433140273143e-16,
1.5121664505839412,
2.6191496180874747
],
[
0,
0,
0
],
[
2.030124000000001,
3.040393621039533,
2.619152487959258
],
[
2.0301240000000003,
0.748055133605... | [
[
4.060248,
0,
2.4861848584722213e-16
],
[
1.736829942081942e-15,
4.5364993517518215,
-2.619148625737574
],
[
0,
0,
5.23829874
]
] | [
58,
31,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.186443 | 0 | 0.047184 | 187 | 187 | [
"Ce",
"Cu",
"Ga"
] |
mp-753454 | mp-753454 | ZnNi9O10 | # generated using pymatgen
data_ZnNi9O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19494900
_cell_length_b 5.99848105
_cell_length_c 6.70847378
_cell_angle_alpha 77.09430951
_cell_angle_beta 75.01823849
_cell_angle_gamma 73.21405542
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZnNi9O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19494900
_cell_length_b 5.99848105
_cell_length_c 6.70847378
_cell_angle_alpha 77.09430951
_cell_angle_beta 75.01823849
_cell_angle_gamma 73.21405542
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.7173873800066067,
2.8340909854724323,
0.6698711516951817
],
[
2.149745394724548,
0.5635930015530188,
2.0176939496431845
],
[
2.8749598081946903,
3.400869505293122,
2.6854740641125896
],
[
4.300615210857767,
1.1290111577006818,
4.03734496951253
],
[... | [
[
5.01836315111383,
0,
1.3429543537082254
],
[
1.4347747600132135,
5.668181970944865,
1.3397423033903635
],
[
0,
0,
6.70847378
]
] | [
30,
28,
28,
28,
28,
28,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.228112 | 2.0703 | 0.047254 | 2 | 2 | [
"Ni",
"O",
"Zn"
] |
mp-568753 | mp-568753 | TcBr3 | # generated using pymatgen
data_TcBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05674100
_cell_length_b 7.11298400
_cell_length_c 12.30590000
_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_TcBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05674100
_cell_length_b 7.11298400
_cell_length_c 12.30590000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.707686736624,
5.363673618911999,
6.166929611233356e-16
],
[
1.3490542633759997,
5.363673618911999,
4.1103603572955946e-16
],
[
1.679316236624,
1.749310381088,
6.15295
],
[
4.377424763376,
1.749310381088,
6.15295
],
[
3.0283704999999994,
6.7... | [
[
6.056741,
0,
3.7086842394572693e-16
],
[
-4.3554465439931686e-16,
7.112984,
4.3554465439931686e-16
],
[
0,
0,
12.3059
]
] | [
43,
43,
43,
43,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -0.788754 | 0.084 | 0 | 59 | 59 | [
"Br",
"Tc"
] |
mp-1216148 | mp-1216148 | Y(AlFe)6 | # generated using pymatgen
data_Y(AlFe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01117800
_cell_length_b 6.55859907
_cell_length_c 6.55859907
_cell_angle_alpha 99.22520237
_cell_angle_beta 112.45955226
_cell_angle_gamma 67.54044774
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Y(AlFe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01117800
_cell_length_b 8.49932000
_cell_length_c 8.64352600
_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
],
[
3.0920609277152433,
3.9613002571181255,
5.637371977492529
],
[
3.815601237810525,
2.098967771414112,
3.8870973660501758
],
[
6.139786068184647,
4.0161820443845135,
4.823395030521502
],
[
5.398953520992254,
2.0440859841477246,
... | [
[
4.631077423651134,
0,
1.9144259828556385
],
[
2.2765847418746348,
6.060268028532238,
1.0514442906870667
],
[
0,
0,
6.55859907
]
] | [
39,
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.3886 | 0 | 0 | 71 | 71 | [
"Al",
"Fe",
"Y"
] |
mp-570425 | mp-570425 | YbGa5 | # generated using pymatgen
data_YbGa5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.40896066
_cell_length_b 13.40896066
_cell_length_c 13.40896066
_cell_angle_alpha 161.45682520
_cell_angle_beta 161.45682520
_cell_angle_gamma 26.34107474
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_YbGa5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32075400
_cell_length_b 4.32075400
_cell_length_c 26.11250799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.6224045704375146,
0.6392184469522095,
3.8126524523705925
],
[
3.5282597739738324,
3.6235735408853764,
8.204036607012094
],
[
1.6566463584562119,
1.70139964052164,
10.148088721197773
],
[
4.010050780123254,
1.9286277674333228,
11.155335079469898
],
... | [
[
4.26430651757639,
0,
-0.6961358000391389
],
[
-0.11364217316504366,
4.262791987837587,
-0.6961358005781719
],
[
0,
0,
13.40896066
]
] | [
70,
70,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.330637 | 0 | 0.010404 | 139 | 139 | [
"Ga",
"Yb"
] |
mp-1207716 | mp-1207716 | TmNiGe2 | # generated using pymatgen
data_TmNiGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.21023348
_cell_length_b 9.21023348
_cell_length_c 9.21023348
_cell_angle_alpha 154.07945191
_cell_angle_beta 125.19602650
_cell_angle_gamma 61.59006606
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_TmNiGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13125800
_cell_length_b 8.47766200
_cell_length_c 15.82326001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.492207875085267,
5.953641975376557,
1.6189552519128496
],
[
0.635884969666913,
1.519067283579004,
2.7630593808608657
],
[
-0.683854935762654,
5.69117800807426,
-2.9714993816614577
],
[
-0.21406972992272197,
1.781531250881301,
-0.9301798332250077
],
... | [
[
4.026017510437556,
0,
-0.9265396323398187
],
[
-0.8979246656853761,
7.47270925895556,
-3.901679214886465
],
[
0,
0,
9.21023348
]
] | [
69,
69,
69,
69,
28,
28,
28,
28,
32,
32,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.679891 | 0 | 0 | 71 | 71 | [
"Ge",
"Ni",
"Tm"
] |
mp-1912 | mp-1912 | ZnAg | # generated using pymatgen
data_ZnAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19121100
_cell_length_b 3.19121100
_cell_length_c 3.19121100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn... | # generated using pymatgen
data_ZnAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19121100
_cell_length_b 3.19121100
_cell_length_c 3.19121100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn... | [
[
1.5956055,
1.5956055,
1.5956055000000002
],
[
0,
0,
0
]
] | [
[
3.191211,
0,
1.954053168276912e-16
],
[
-1.954053168276912e-16,
3.191211,
1.954053168276912e-16
],
[
0,
0,
3.191211
]
] | [
30,
47
] | [
1,
1,
1
] | -0.04961 | 0 | 0.004919 | 221 | 221 | [
"Zn",
"Ag"
] |
mp-862565 | mp-862565 | ScBr2 | # generated using pymatgen
data_ScBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75577100
_cell_length_b 6.75577100
_cell_length_c 3.76736100
_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_ScBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75577100
_cell_length_b 6.75577100
_cell_length_c 3.76736100
_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
],
[
1.8836804999999999,
3.3778855,
3.3778855000000005
],
[
3.767361,
1.9678547557350001,
1.9678547557350006
],
[
3.7673609999999997,
4.787916244265001,
4.787916244265001
],
[
1.8836805,
1.4100307442650004,
5.345740255735001
],
... | [
[
3.767361,
0,
2.306843294941286e-16
],
[
-4.136716665461257e-16,
6.755771,
4.136716665461257e-16
],
[
0,
0,
6.755771
]
] | [
21,
21,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.796615 | 0 | 0.04227 | 136 | 136 | [
"Sc",
"Br"
] |
mp-1185246 | mp-1185246 | LiYb2Cd | # generated using pymatgen
data_LiYb2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41985044
_cell_length_b 5.41985044
_cell_length_c 5.41985044
_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_LiYb2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66482600
_cell_length_b 7.66482600
_cell_length_c 7.66482600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
4.693728165752266,
3.318967015049722,
8.12977566
],
[
1.5645760552507548,
1.1063223383499061,
2.709925219999999
],
[
3.1291521105015114,
2.212644676699814,
5.419850439999999
]
] | [
[
4.693728165752267,
0,
2.7099252200000006
],
[
1.5645760552507546,
4.425289353399631,
2.70992522
],
[
0,
0,
5.419850439999999
]
] | [
3,
70,
70,
48
] | [
1,
1,
1
] | -0.182577 | 0 | 0.01544 | 225 | 225 | [
"Cd",
"Li",
"Yb"
] |
mp-775973 | mp-775973 | Li4CrTe(WO6)2 | # generated using pymatgen
data_Li4CrTe(WO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19441700
_cell_length_b 5.46808313
_cell_length_c 7.54905927
_cell_angle_alpha 85.80796442
_cell_angle_beta 89.91940399
_cell_angle_gamma 89.87444986
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Li4CrTe(WO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19441700
_cell_length_b 5.46808313
_cell_length_c 7.54905927
_cell_angle_alpha 85.80796442
_cell_angle_beta 89.91940399
_cell_angle_gamma 89.87444986
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
5.19095736763474,
3.217192741308103,
2.257512862447556
],
[
2.616067185761335,
0.3474442513306154,
6.149476982861337
],
[
0.03797119467576909,
3.0585575632861564,
6.261417950001878
],
[
2.5529907008349793,
0.11391695258346636,
1.832222522039911
],
[
... | [
[
5.194411860882313,
0,
0.007306806015553455
],
[
0.011419747199669211,
5.453442126643992,
0.39971449474486254
],
[
0,
0,
7.54905927
]
] | [
3,
3,
3,
3,
24,
52,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.139596 | 0 | 0.074518 | 1 | 1 | [
"Cr",
"Li",
"O",
"Te",
"W"
] |
mp-972935 | mp-972935 | ScZnNi2 | # generated using pymatgen
data_ScZnNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27385238
_cell_length_b 4.27385238
_cell_length_c 4.27385238
_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_ScZnNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04414000
_cell_length_b 6.04414000
_cell_length_c 6.04414000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.467509822069723,
1.7447929278299112,
4.273852380000001
],
[
0,
0,
0
],
[
3.701264733104584,
2.6171893917448674,
6.410778570000001
],
[
1.2337549110348625,
0.8723964639149552,
2.1369261900000014
]
] | [
[
3.701264733104584,
0,
2.1369261900000005
],
[
1.2337549110348602,
3.489585855659824,
2.136926190000001
],
[
0,
0,
4.273852379999999
]
] | [
21,
30,
28,
28
] | [
1,
1,
1
] | -0.419977 | 0 | 0.006197 | 225 | 225 | [
"Ni",
"Sc",
"Zn"
] |
mp-1206175 | mp-1206175 | EuAlGe | # generated using pymatgen
data_EuAlGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06537341
_cell_length_b 8.06537341
_cell_length_c 8.06537341
_cell_angle_alpha 148.64742563
_cell_angle_beta 148.64742563
_cell_angle_gamma 44.93053733
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_EuAlGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35856000
_cell_length_b 4.35856000
_cell_length_c 14.90660600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2511150960941593,
2.435978229061508,
-0.04403429267179432
],
[
1.1193786377840553,
3.481828719645982,
3.9886524121933675
],
[
0.6401398827859905,
0.6927086139337207,
2.2809935801427295
],
[
3.704840929633675,
1.738559104518195,
5.13598867055712
],
... | [
[
4.196437505157787,
0,
-1.1776916144507712
],
[
-0.3305083280826253,
4.183401962337897,
-1.1776916149901226
],
[
0,
0,
8.06537341
]
] | [
63,
63,
13,
13,
32,
32
] | [
1,
1,
1
] | -0.528883 | 0 | 0 | 109 | 109 | [
"Al",
"Eu",
"Ge"
] |
mp-1019323 | mp-1019323 | Th2HN3 | # generated using pymatgen
data_Th2HN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02246622
_cell_length_b 4.02246622
_cell_length_c 6.16336900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000368
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Th2HN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02246622
_cell_length_b 4.02246622
_cell_length_c 6.16336900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-7.4846277185556e-17,
2.3223719979824136,
4.620240140101001
],
[
2.011232998128816,
1.1611859989912066,
1.6694039639710014
],
[
0,
0,
0.9288936687279998
],
[
-7.4846277185556e-17,
2.3223719979824136,
2.162251602687001
],
[
2.011232998128816,
... | [
[
4.022465996257633,
0,
1.1394718783131977e-15
],
[
-2.0112329981288166,
3.48355799697362,
2.4630501905006766e-16
],
[
0,
0,
6.163369
]
] | [
90,
90,
1,
7,
7,
7
] | [
1,
1,
1
] | -1.480459 | 1.5488 | 0.025253 | 156 | 156 | [
"H",
"N",
"Th"
] |
mp-1205820 | mp-1205820 | TbMgAu | # generated using pymatgen
data_TbMgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68257738
_cell_length_b 7.68257738
_cell_length_c 4.08148300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999467
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbMgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68257738
_cell_length_b 7.68257738
_cell_length_c 4.08148300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0423202541661305e-15,
2.7224802168451787,
1.5718243483769085
],
[
4.081483000000003,
6.653307534959574,
0.6976388677921458
],
[
4.081483000000002,
3.930827318114396,
5.4131129259691555
],
[
2.040741500000002,
5.000965261959899,
2.887308019907164
],
... | [
[
4.081483,
0,
2.4991875458621687e-16
],
[
2.5472644972681048e-15,
6.653307534959574,
-3.841289308930894
],
[
0,
0,
7.682577379999999
]
] | [
65,
65,
65,
12,
12,
12,
79,
79,
79
] | [
1,
1,
1
] | -0.683422 | 0 | 0 | 189 | 189 | [
"Au",
"Mg",
"Tb"
] |
mp-1173065 | mp-1173065 | LuAgS2 | # generated using pymatgen
data_LuAgS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09650251
_cell_length_b 7.09650251
_cell_length_c 7.09650251
_cell_angle_alpha 135.70397982
_cell_angle_beta 135.70397982
_cell_angle_gamma 64.43832052
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LuAgS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35077000
_cell_length_b 5.35077000
_cell_length_c 12.00749400
_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
],
[
3.51169299053027,
1.2218655396416642,
1.5310082842075952
],
[
2.067432952969084,
2.4437310792833284,
-2.017242970982132
],
[
0.6231729154078992,
3.6655966189249933,
1.5310082838281383
],
[
3.20914385718492,
3.7932473555824364,
... | [
[
4.9559530280914545,
0,
-2.017242970602676
],
[
-0.821087122153286,
4.887462158566659,
-2.01724297136159
],
[
0,
0,
7.09650251
]
] | [
71,
71,
47,
47,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.540671 | 0.9326 | 0.010851 | 141 | 141 | [
"Ag",
"Lu",
"S"
] |
mp-865590 | mp-865590 | GdMgCd2 | # generated using pymatgen
data_GdMgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12876428
_cell_length_b 5.12876428
_cell_length_c 5.12876428
_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_GdMgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25316800
_cell_length_b 7.25316800
_cell_length_c 7.25316800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.961093437668137,
2.093809249502125,
5.128764279999999
],
[
0,
0,
0
],
[
4.4416401565022054,
3.140713874253188,
7.693146419999999
],
[
1.480546718834068,
1.0469046247510614,
2.564382139999999
]
] | [
[
4.441640156502206,
0,
2.5643821399999998
],
[
1.4805467188340677,
4.187618499004251,
2.5643821399999993
],
[
0,
0,
5.1287642799999995
]
] | [
64,
12,
48,
48
] | [
1,
1,
1
] | -0.309057 | 0 | 0 | 225 | 225 | [
"Cd",
"Gd",
"Mg"
] |
mp-1218862 | mp-1218862 | Sr2CaAlO4F | # generated using pymatgen
data_Sr2CaAlO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71475344
_cell_length_b 6.71475344
_cell_length_c 7.25903671
_cell_angle_alpha 63.24264561
_cell_angle_beta 63.24264561
_cell_angle_gamma 91.52351155
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sr2CaAlO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.36900787
_cell_length_b 9.62150438
_cell_length_c 11.09036400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.2036777437688344,
4.306866841796382,
-0.9050865113287245
],
[
1.0678925812562785,
1.4356222805987928,
2.117983701805083
],
[
3.8348043661558155,
3.8374011285732093,
2.724432297043262
],
[
0.43676595886929614,
1.905087993821967,
5.747502510177071
],
... | [
[
5.995745178579135,
0,
-3.023070213133808
],
[
-1.7241748535540224,
5.742489122395177,
-3.0230702131338085
],
[
0,
0,
7.259037616743975
]
] | [
38,
38,
38,
38,
20,
20,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -3.446935 | 4.4684 | 0.036119 | 69 | 69 | [
"Al",
"Ca",
"F",
"O",
"Sr"
] |
mp-568474 | mp-568474 | Ba(CuP2)2 | # generated using pymatgen
data_Ba(CuP2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.82847209
_cell_length_b 9.91990076
_cell_length_c 5.81284035
_cell_angle_alpha 82.55776103
_cell_angle_beta 65.28201930
_cell_angle_gamma 32.16021968
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ba(CuP2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46584600
_cell_length_b 10.26065199
_cell_length_c 19.07202800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.6271625699471963,
5.695806045857522e-16,
0.7529176244797551
],
[
2.6271625717250098,
2.5651629985698556,
5.712868004747554
],
[
5.893151246505707,
2.5651629985698556,
4.236723676194955
],
[
4.615499035060894,
1.1391612091715045e-15,
3.7348972019918625
... | [
[
5.254325139894394,
0,
1.5058352489595084
],
[
2.627162573502823,
5.130325997139711,
0.7529176257022243
],
[
0,
0,
9.91990075931313
]
] | [
56,
56,
29,
29,
29,
29,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.465896 | 0 | 0 | 70 | 70 | [
"Ba",
"Cu",
"P"
] |
mp-1178023 | mp-1178023 | Li2CrNiO4 | # generated using pymatgen
data_Li2CrNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93937500
_cell_length_b 5.09343600
_cell_length_c 5.09980573
_cell_angle_alpha 70.64068640
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li2CrNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09343600
_cell_length_b 2.93937500
_cell_length_c 5.09980573
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.35931360
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
1.4696875,
0,
2.549902865
],
[
-1.471243033981459e-16,
2.4027222134672557,
1.7056881195501163
],
[
1.4696874999999998,
2.4027222134672557,
4.255590984550116
],
[
2.939375,
3.459261641506358,
0.05027776571539081
],
[
1... | [
[
2.939375,
0,
1.7998480926218758e-16
],
[
-2.942486067962918e-16,
4.805444426934511,
-1.6884294908997675
],
[
0,
0,
5.09980573
]
] | [
3,
3,
24,
28,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.961804 | 0 | 0.034953 | 10 | 10 | [
"Cr",
"Li",
"Ni",
"O"
] |
mp-1225217 | mp-1225217 | EuAl2Ag3 | # generated using pymatgen
data_EuAl2Ag3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38845800
_cell_length_b 5.77341693
_cell_length_c 5.77341765
_cell_angle_alpha 60.06512091
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_EuAl2Ag3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77341729
_cell_length_b 5.77341729
_cell_length_c 4.38845800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-6.127157098462144e-21,
0.00010006406913038282,
0.00005784787670717864
],
[
4.388458,
3.3352655073836788,
0.004546093417902235
],
[
-1.0215318857709484e-16,
1.668288173344639,
2.8882849951459306
],
[
2.194229,
2.501586718632813,
1.4461882404906239
],
... | [
[
4.388458,
0,
2.6871555214462977e-16
],
[
-3.0635785492345e-16,
5.003203456486364,
-2.8810238146557414
],
[
0,
0,
5.77341765
]
] | [
63,
13,
13,
47,
47,
47
] | [
1,
1,
1
] | -0.231009 | 0 | 0.040777 | 191 | 191 | [
"Ag",
"Al",
"Eu"
] |
mp-1187107 | mp-1187107 | Sr3Ca | # generated using pymatgen
data_Sr3Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54494218
_cell_length_b 6.54494218
_cell_length_c 6.54494218
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_Sr3Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.25594600
_cell_length_b 9.25594600
_cell_length_c 9.25594600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
5.668086194180305,
4.007942184254742,
9.81741327
],
[
1.88936206472677,
1.3359807280849123,
3.27247109
],
[
3.778724129453537,
2.6719614561698277,
6.54494218
],
[
0,
0,
0
]
] | [
[
5.6680861941803045,
0,
3.272471089999999
],
[
1.8893620647267677,
5.343922912339656,
3.2724710900000002
],
[
0,
0,
6.54494218
]
] | [
38,
38,
38,
20
] | [
1,
1,
1
] | 0.028343 | 0 | 0.028343 | 225 | 225 | [
"Ca",
"Sr"
] |
mp-13478 | mp-13478 | SmCoSi2 | # generated using pymatgen
data_SmCoSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.38659527
_cell_length_b 8.38659527
_cell_length_c 4.04431800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.62798706
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmCoSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11061600
_cell_length_b 16.26169601
_cell_length_c 4.04431800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0332385,
3.5598567485060792,
5.696283853332904
],
[
1.0110794999999995,
0.4254069763049532,
1.6829202545971438
],
[
1.0110794999999997,
1.2705419281070052,
5.026294499677879
],
[
3.0332385,
2.7147217967040276,
2.352909608252169
],
[
3.033238499... | [
[
4.044318,
0,
2.4764305467170125e-16
],
[
6.4087928608033e-16,
3.985263724811033,
-1.0073911620699536
],
[
0,
0,
8.38659527
]
] | [
62,
62,
27,
27,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.731897 | 0 | 0 | 63 | 63 | [
"Co",
"Si",
"Sm"
] |
mp-1101836 | mp-1101836 | GdH2ClO2 | # generated using pymatgen
data_GdH2ClO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78451100
_cell_length_b 6.20782300
_cell_length_c 6.80450517
_cell_angle_alpha 68.50698184
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdH2ClO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20782300
_cell_length_b 3.78451100
_cell_length_c 6.80450517
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.49301816
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.83838325,
1.7532332248157922,
0.17005272098577476
],
[
0.9461277499999998,
4.022911554335503,
4.359981545790309
],
[
0.94612775,
0.6626220006298991,
5.043021188780613
],
[
2.8383832499999997,
5.113522778521397,
-0.5129869220045287
],
[
0.946127... | [
[
3.784511,
0,
2.3173446412439743e-16
],
[
-3.5368686075996656e-16,
5.776144779151297,
-2.274470903223917
],
[
0,
0,
6.80450517
]
] | [
64,
64,
1,
1,
1,
1,
17,
17,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.395013 | 3.0057 | 0 | 11 | 11 | [
"Cl",
"Gd",
"H",
"O"
] |
mp-20351 | mp-20351 | InP | # generated using pymatgen
data_InP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21204135
_cell_length_b 4.21204135
_cell_length_c 4.21204135
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InP... | # generated using pymatgen
data_InP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95672600
_cell_length_b 5.95672600
_cell_length_c 5.95672600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InP... | [
[
0,
0,
0
],
[
3.6477348108905012,
2.579338020750903,
6.318062024999999
]
] | [
[
3.647734810890502,
0,
2.1060206749999995
],
[
1.2159116036301667,
3.439117361001204,
2.1060206749999995
],
[
0,
0,
4.21204135
]
] | [
49,
15
] | [
1,
1,
1
] | -0.205793 | 0.4664 | 0 | 216 | 216 | [
"In",
"P"
] |
mp-642739 | mp-642739 | CsGeBr3 | # generated using pymatgen
data_CsGeBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78863072
_cell_length_b 5.78863072
_cell_length_c 5.72807918
_cell_angle_alpha 88.19674636
_cell_angle_beta 88.19674636
_cell_angle_gamma 90.40477709
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsGeBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15739200
_cell_length_b 8.21522600
_cell_length_c 5.72807918
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.55967071
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3089945479747085,
0.5844415286544873,
0.5073410460423046
],
[
4.86703402019274,
3.6502240254178195,
3.4694753056682788
],
[
2.3055147160969676,
3.420473017722102,
3.3221010022144934
],
[
5.1228221249608135,
0.43618614419671065,
3.3990620052823646
],
... | [
[
5.725242492216323,
0,
-0.1802484331973257
],
[
-0.1835315795205134,
5.785575978840071,
-0.04089455850329915
],
[
0,
0,
5.78863072
]
] | [
55,
32,
35,
35,
35
] | [
1,
1,
1
] | -1.448621 | 2.2936 | 0.000622 | 8 | 8 | [
"Br",
"Cs",
"Ge"
] |
mp-2019 | mp-2019 | LaRu2 | # generated using pymatgen
data_LaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46409128
_cell_length_b 5.46409128
_cell_length_c 5.46409128
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72739199
_cell_length_b 7.72739199
_cell_length_c 7.72739199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
3.1546945713846855,
2.230705923998501,
5.464091279999999
],
[
1.5773472856923432,
1.1153529619992504,
2.73204564
],
[
3.1546945713846855,
3.903735366997376,
8.196136919999999
],
[
5.520715499923201,
3.9037353669973767,
6.8301140999999985
],
[
5.5... | [
[
4.73204185707703,
0,
2.7320456399999995
],
[
1.577347285692342,
4.4614118479970015,
2.73204564
],
[
0,
0,
5.464091279999999
]
] | [
57,
57,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.131942 | 0 | 0.001775 | 227 | 227 | [
"La",
"Ru"
] |
mp-1214644 | mp-1214644 | Ba2NdReO6 | # generated using pymatgen
data_Ba2NdReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08252742
_cell_length_b 6.07244900
_cell_length_c 8.59388493
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.88395679
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba2NdReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08252742
_cell_length_b 6.07244900
_cell_length_c 10.51856736
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.21253165
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.134021291145,
6.062327077680539,
6.454684104377184
],
[
2.938427708854999,
0.020187867101731444,
2.15151997949721
],
[
0.09779679114499934,
3.061445339492868,
6.454622021434405
],
[
5.974652208855,
3.0210696052894033,
2.1515820624399895
],
[
0,... | [
[
6.072449,
0,
3.718302615417773e-16
],
[
-3.724466228946774e-16,
6.082514944782271,
0.012319153874393628
],
[
0,
0,
8.59388493
]
] | [
56,
56,
56,
56,
60,
60,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.949395 | 0 | 0.013049 | 14 | 14 | [
"Ba",
"Nd",
"O",
"Re"
] |
mp-1112565 | mp-1112565 | Cs2TlCoF6 | # generated using pymatgen
data_Cs2TlCoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49312900
_cell_length_b 6.49312954
_cell_length_c 6.49312959
_cell_angle_alpha 59.99999867
_cell_angle_beta 59.99999789
_cell_angle_gamma 59.99999766
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cs2TlCoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.18267149
_cell_length_b 9.18267149
_cell_length_c 9.18267149
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.623214745713027,
3.9762135023831386,
9.739694225429957
],
[
1.8744049152376776,
1.325404500794379,
3.2465647418099874
],
[
3.748809830475353,
2.650809001588758,
6.493129483619972
],
[
0,
0,
0
],
[
2.646993255975358,
4.209012850520667,
8... | [
[
5.623214964172275,
0,
3.2465650601719993
],
[
1.8744046967784258,
5.301618003177519,
3.2465648667239853
],
[
0,
0,
6.493129040343958
]
] | [
55,
55,
81,
27,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.510459 | 2.9239 | 0.051122 | 225 | 225 | [
"Co",
"Cs",
"F",
"Tl"
] |
mp-1218217 | mp-1218217 | Sr2ZrMoO6 | # generated using pymatgen
data_Sr2ZrMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12534300
_cell_length_b 4.12534300
_cell_length_c 8.37562600
_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_Sr2ZrMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12534300
_cell_length_b 4.12534300
_cell_length_c 8.37562600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.0626715,
2.0626715,
2.0837636169140006
],
[
2.0626715,
2.0626715,
6.291862383086
],
[
0,
0,
0
],
[
0,
0,
4.187813
],
[
0,
0,
2.108086434818
],
[
0,
0,
6.267539565182001
],
[
-1.2630220250837349e-16,
2.0626715... | [
[
4.125343,
0,
2.5260440501674697e-16
],
[
-2.5260440501674697e-16,
4.125343,
2.5260440501674697e-16
],
[
0,
0,
8.375626
]
] | [
38,
38,
40,
42,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.066719 | 0 | 0.063168 | 123 | 123 | [
"Mo",
"O",
"Sr",
"Zr"
] |
mp-1185433 | mp-1185433 | LiSc2Pd | # generated using pymatgen
data_LiSc2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72319470
_cell_length_b 4.72319470
_cell_length_c 4.72319470
_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_LiSc2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67960600
_cell_length_b 6.67960600
_cell_length_c 6.67960600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7269377314800134,
1.9282361618029769,
4.723194699999999
],
[
4.09040659722002,
2.8923542427044664,
7.084792049999999
],
[
1.3634688657400063,
0.9641180809014884,
2.3615973499999994
],
[
0,
0,
0
]
] | [
[
4.09040659722002,
0,
2.3615973500000003
],
[
1.3634688657400056,
3.8564723236059555,
2.36159735
],
[
0,
0,
4.723194699999999
]
] | [
3,
21,
21,
46
] | [
1,
1,
1
] | -0.446331 | 0 | 0.049505 | 225 | 225 | [
"Li",
"Pd",
"Sc"
] |
mp-20024 | mp-20024 | LaCuSn | # generated using pymatgen
data_LaCuSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61089234
_cell_length_b 4.61089234
_cell_length_c 8.22817900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000489
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaCuSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61089234
_cell_length_b 4.61089234
_cell_length_c 8.22817900
_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,
4.1140895
],
[
0,
0,
0
],
[
-2.8475570051555566e-16,
2.662099999290712,
2.0570447500000006
],
[
2.305445999599114,
1.331049999645356,
6.1711342500000015
],
[
2.305445999599114,
1.331049999645356,
2.057044750000001
],
[
-2.84... | [
[
4.610891999198228,
0,
1.3061593987155708e-15
],
[
-2.305445999599114,
3.9931499989360684,
2.823357272697025e-16
],
[
0,
0,
8.228179
]
] | [
57,
57,
29,
29,
50,
50
] | [
1,
1,
1
] | -0.595518 | 0 | 0 | 194 | 194 | [
"Cu",
"La",
"Sn"
] |
mp-759662 | mp-759662 | V2O3F | # generated using pymatgen
data_V2O3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58839459
_cell_length_b 5.58839459
_cell_length_c 7.09110306
_cell_angle_alpha 73.21961948
_cell_angle_beta 73.21961948
_cell_angle_gamma 75.85897205
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_V2O3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.81589199
_cell_length_b 6.87027399
_cell_length_c 7.09110306
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.47030326
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1125608701629797,
1.7351747640491446,
2.258138177448073
],
[
4.020720569383404,
3.7236802820110078,
4.511300005439752
],
[
1.9180996367204333,
1.9629117112613352,
5.806586466400303
],
[
4.210772552957436,
3.492250958075814,
8.059748294391982
],
[
... | [
[
5.350431879466342,
0,
1.6133917059200273
],
[
0.9395108716247124,
5.2672991768940465,
1.6133917059200273
],
[
0,
0,
7.09110306
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9
] | [
1,
1,
1
] | -2.666812 | 1.211 | 0.003518 | 5 | 5 | [
"F",
"O",
"V"
] |
mp-1094645 | mp-1094645 | MgGa3 | # generated using pymatgen
data_MgGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90189748
_cell_length_b 5.90189748
_cell_length_c 5.04631500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999419
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90189748
_cell_length_b 5.90189748
_cell_length_c 5.04631500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2615787500000006,
1.703731149149416,
2.9509485672354834
],
[
3.7847362500000012,
3.407462298298832,
-3.455290336425979e-7
],
[
1.2615787500000015,
4.2768166731195585,
1.5057654251313806
],
[
1.2615787500000006,
1.668748437463931,
-0.0000031201658826771... | [
[
5.046315,
0,
3.089976756119638e-16
],
[
1.9568555247060886e-15,
5.111193447448247,
-2.95094925829355
],
[
0,
0,
5.90189748
]
] | [
12,
12,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.07602 | 0 | 0.032744 | 194 | 194 | [
"Ga",
"Mg"
] |
mp-1187405 | mp-1187405 | Th3Cd | # generated using pymatgen
data_Th3Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13230777
_cell_length_b 6.13230777
_cell_length_c 6.13230777
_cell_angle_alpha 132.92427005
_cell_angle_beta 132.92427005
_cell_angle_gamma 68.77310218
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Th3Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89793600
_cell_length_b 4.89793600
_cell_length_c 10.12132601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1547980971126623,
1.102208390160627,
1.1101384664040452
],
[
0.48357455586096154,
3.306625170481881,
1.11013846646905
],
[
1.8191863264868118,
2.2044167803212535,
4.1762923514365475
],
[
0,
0,
0
]
] | [
[
4.490409867738512,
0,
-1.9560154186284568
],
[
-0.8520372147648881,
4.408833560642507,
-1.9560154184984468
],
[
0,
0,
6.13230777
]
] | [
90,
90,
90,
48
] | [
1,
1,
1
] | -0.010992 | 0 | 0.056221 | 139 | 139 | [
"Cd",
"Th"
] |
mp-1079471 | mp-1079471 | TmZnPd | # generated using pymatgen
data_TmZnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28616166
_cell_length_b 7.28616166
_cell_length_c 3.77799800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999695
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmZnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28616166
_cell_length_b 7.28616166
_cell_length_c 3.77799800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.43488789724996e-15,
3.747844194756444,
5.1223426722717385
],
[
9.809394447282102e-16,
2.562157092814196,
1.4792619053888767
],
[
3.7779980000000024,
6.31000128757064,
0.6845564105445752
],
[
1.8889990000000008,
1.6071699479468162,
6.3582616008836
],
... | [
[
3.777998,
0,
2.313356578942551e-16
],
[
2.4158273419781702e-15,
6.31000128757064,
-3.643081165897405
],
[
0,
0,
7.28616166
]
] | [
69,
69,
69,
30,
30,
30,
46,
46,
46
] | [
1,
1,
1
] | -0.769905 | 0 | 0.005122 | 189 | 189 | [
"Pd",
"Tm",
"Zn"
] |
mp-755964 | mp-755964 | Mn3O5F | # generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55038600
_cell_length_b 5.45888700
_cell_length_c 7.52234099
_cell_angle_alpha 86.38990077
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45888700
_cell_length_b 4.55038600
_cell_length_c 7.52234099
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.61009923
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3708239121759993,
2.319296785097616,
1.0884790995420421
],
[
2.2195144769039996,
0.490112442676291,
6.260004253854171
],
[
2.2180310510679995,
4.086090005882577,
3.424162158490048
],
[
4.494707476904,
4.957942188511571,
0.9186100796853716
],
[
... | [
[
4.550386,
0,
2.7863078248924636e-16
],
[
-3.3359713328320646e-16,
5.448054631187862,
-0.3437266564604581
],
[
0,
0,
7.52234099
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -1.937992 | 0 | 0.061587 | 4 | 4 | [
"F",
"Mn",
"O"
] |
mp-1113621 | mp-1113621 | Cs2AlAgCl6 | # generated using pymatgen
data_Cs2AlAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33913624
_cell_length_b 7.33913624
_cell_length_c 7.33913624
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs2AlAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.37910601
_cell_length_b 10.37910601
_cell_length_c 10.37910601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.1186261418916676,
1.4980949117306936,
3.6695681200000023
],
[
6.355878425675008,
4.494284735192076,
11.008704360000001
],
[
0,
0,
0
],
[
4.237252283783339,
2.9961898234613846,
7.339136240000001
],
[
3.0866179516174066,
4.623432501342555,
... | [
[
6.355878425675008,
0,
3.669568119999999
],
[
2.1186261418916708,
5.992379646922767,
3.6695681199999988
],
[
0,
0,
7.33913624
]
] | [
55,
55,
13,
47,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.879657 | 2.4879 | 0.061541 | 225 | 225 | [
"Ag",
"Al",
"Cl",
"Cs"
] |
mp-1218808 | mp-1218808 | Sr2La(FeO3)3 | # generated using pymatgen
data_Sr2La(FeO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54136760
_cell_length_b 5.54136760
_cell_length_c 6.76984800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999525
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Sr2La(FeO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54136760
_cell_length_b 5.54136760
_cell_length_c 6.76984800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.7706839989246355,
1.5996549994862694,
1.1170046104560007
],
[
9.051512133207144e-16,
3.1993099989725393,
5.6528433895440005
],
[
0,
0,
3.384924
],
[
0,
0,
0
],
[
2.7706839989246355,
1.5996549994862694,
4.525183038336
],
[
9.0515... | [
[
5.54136799784927,
0,
1.5697417968998372e-15
],
[
-2.7706839989246346,
4.798964998458809,
3.3931090471194253e-16
],
[
0,
0,
6.769848
]
] | [
38,
38,
57,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.429027 | 0 | 0.00433 | 164 | 164 | [
"Fe",
"La",
"O",
"Sr"
] |
mp-865867 | mp-865867 | Li2YTl | # generated using pymatgen
data_Li2YTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85683929
_cell_length_b 4.85683929
_cell_length_c 4.85683929
_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_Li2YTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86860799
_cell_length_b 6.86860799
_cell_length_c 6.86860799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.206146207238375,
2.974194505800334,
7.285258935000001
],
[
1.402048735746125,
0.9913981686001108,
2.428419645
],
[
0,
0,
0
],
[
2.8040974714922506,
1.9827963372002229,
4.856839290000001
]
] | [
[
4.206146207238376,
0,
2.4284196450000004
],
[
1.4020487357461247,
3.965592674400445,
2.4284196450000004
],
[
0,
0,
4.85683929
]
] | [
3,
3,
39,
81
] | [
1,
1,
1
] | -0.251374 | 0 | 0 | 225 | 225 | [
"Li",
"Y",
"Tl"
] |
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