material_id stringlengths 4 10 | formation_energy_per_atom float64 -5.15 0.08 | band_gap float64 0 17.9 | pretty_formula stringlengths 1 18 | e_above_hull float64 0 0.08 | elements stringlengths 5 40 | cif stringlengths 692 1.73k | spacegroup.number int64 1 229 | atomic_numbers listlengths 1 20 | natoms int64 1 20 | positions listlengths 1 20 | cell listlengths 3 3 | pbc listlengths 3 3 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-20444 | -0.614579 | 0 | GdIn2Rh | 0 | ['Gd', 'In', 'Rh'] | # generated using pymatgen
data_GdIn2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53306009
_cell_length_b 5.53306009
_cell_length_c 8.03055600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 133.26394849
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 63 | [
64,
64,
49,
49,
49,
49,
45,
45
] | 8 | [
[
0.067302,
0.932698,
0.25
],
[
0.932698,
0.067302,
0.75
],
[
0.644769,
0.355231,
0.550647
],
[
0.355231,
0.644769,
0.449353
],
[
0.644769,
0.355231,
0.949353
],
[
0.355231,
0.644769,
0.050647
],
[
0.21637,
0.783... | [
[
5.53306009,
0,
3.3880221643542333e-16
],
[
-3.7921396667820777,
4.029197278263838,
3.3880221643542333e-16
],
[
0,
0,
8.030556
]
] | [
true,
true,
true
] |
mp-567210 | -0.706614 | 0 | TbInAu2 | 0 | ['Tb', 'In', 'Au'] | # generated using pymatgen
data_TbInAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96198890
_cell_length_b 4.96198890
_cell_length_c 4.96198890
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 225 | [
65,
49,
79,
79
] | 4 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
]
] | [
[
4.297208440696402,
0,
2.4809944500000003
],
[
1.4324028135654676,
4.051446971451328,
2.4809944500000003
],
[
0,
0,
4.9619889
]
] | [
true,
true,
true
] |
mp-998744 | -1.253065 | 2.4098 | TlGeCl3 | 0.032765 | ['Cl', 'Ge', 'Tl'] | # generated using pymatgen
data_TlGeCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32810371
_cell_length_b 5.32810371
_cell_length_c 5.32192970
_cell_angle_alpha 89.22621218
_cell_angle_beta 89.22621218
_cell_angle_gamma 89.16190864
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 8 | [
81,
32,
17,
17,
17
] | 5 | [
[
0.989089,
0.989089,
0.009017
],
[
0.480501,
0.480501,
0.467459
],
[
0.496952,
0.020019,
0.47689
],
[
0.503134,
0.503134,
0.005613
],
[
0.020019,
0.496952,
0.47689
]
] | [
[
5.327617823774941,
0,
0.07195462675414947
],
[
0.07696910182685562,
5.327061801177869,
0.07195462675414947
],
[
0,
0,
5.3219297
]
] | [
true,
true,
true
] |
mp-1174519 | -2.138699 | 0.0046 | Li5Mn3O8 | 0.036353 | ['Li', 'Mn', 'O'] | # generated using pymatgen
data_Li5Mn3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88015006
_cell_length_b 5.88015006
_cell_length_c 5.16563589
_cell_angle_alpha 71.56786123
_cell_angle_beta 71.56786123
_cell_angle_gamma 58.54965346
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 12 | [
3,
3,
3,
3,
3,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | [
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.747228,
0.747228,
0.507404
],
[
0.252772,
0.252772,
0.492596
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.252942,
0.747058,
0.5
],
[
0.747058,
0.252942,
0.5
],
[
... | [
[
5.578491342185626,
0,
1.8591931242552553
],
[
2.6142985540350994,
4.9279822164056135,
1.8591931242552553
],
[
0,
0,
5.16563589
]
] | [
true,
true,
true
] |
mp-861656 | -0.56137 | 0 | Ti2CrIr | 0 | ['Ti', 'Cr', 'Ir'] | # generated using pymatgen
data_Ti2CrIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34079559
_cell_length_b 4.34079559
_cell_length_c 4.34079559
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 225 | [
22,
22,
24,
77
] | 4 | [
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
[
3.75923925357546,
0,
2.1703977950000004
],
[
1.2530797511918201,
3.5442447577411507,
2.1703977950000004
],
[
0,
0,
4.34079559
]
] | [
true,
true,
true
] |
mp-10429 | -3.883507 | 4.3316 | LaYO3 | 0.039025 | ['La', 'O', 'Y'] | # generated using pymatgen
data_LaYO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91593300
_cell_length_b 6.12355700
_cell_length_c 8.61089700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | 62 | [
57,
57,
57,
57,
39,
39,
39,
39,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | [
[
0.984148,
0.45233,
0.25
],
[
0.484148,
0.04767,
0.75
],
[
0.515852,
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0.25
],
[
0.015852,
0.54767,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.... | [
[
5.915933,
0,
3.622464206210099e-16
],
[
9.847430708285914e-16,
6.123557,
3.7495972397231844e-16
],
[
0,
0,
8.610897
]
] | [
true,
true,
true
] |
mp-21857 | -2.225517 | 0 | Cs(WO3)2 | 0.004995 | ['Cs', 'O', 'W'] | # generated using pymatgen
data_Cs(WO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44280516
_cell_length_b 7.44280516
_cell_length_c 7.44280516
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 227 | [
55,
55,
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | [
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.125,
0.625,
0.625
],
[
0.625,
0.625,
0.625
],
[
0.625,
0.125,
0.625
],
[
0.625,
0.625,
0.125
],
[
0.564584,
0.935416,
0.564584
],
[
0.314584,
0.685416,
0... | [
[
6.445658343977903,
0,
3.721402580000001
],
[
2.148552781325968,
6.077024965651236,
3.721402580000001
],
[
0,
0,
7.44280516
]
] | [
true,
true,
true
] |
mp-1228788 | -0.370374 | 0 | Al4Ni12C | 0.038186 | ['Al', 'C', 'Ni'] | # generated using pymatgen
data_Al4Ni12C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67037900
_cell_length_b 3.67037900
_cell_length_c 14.04846100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 123 | [
13,
13,
13,
13,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
6
] | 17 | [
[
0,
0,
0.861609
],
[
0,
0,
0.138391
],
[
0,
0,
0.378278
],
[
0,
0,
0.621722
],
[
0.5,
0.5,
0.868421
],
[
0.5,
0.5,
0.131579
],
[
0.5,
0.5,
0.375174
],
[
0.5,
0.5,
0.624826
],
[
0.5,
... | [
[
3.670379,
0,
2.2474589470038314e-16
],
[
5.902419602797483e-16,
3.670379,
2.2474589470038314e-16
],
[
0,
0,
14.048461
]
] | [
true,
true,
true
] |
mp-1222780 | 0.035876 | 0 | LaY | 0.035876 | ['La', 'Y'] | # generated using pymatgen
data_LaY
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.85438954
_cell_length_b 17.85438954
_cell_length_c 17.85438913
_cell_angle_alpha 11.85217895
_cell_angle_beta 11.85217895
_cell_angle_gamma 11.85218099
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 160 | [
57,
57,
57,
39,
39,
39
] | 6 | [
[
0.001529,
0.001529,
0.001529
],
[
0.499726,
0.499726,
0.499726
],
[
0.610653,
0.610653,
0.610653
],
[
0.110135,
0.110135,
0.110135
],
[
0.887703,
0.887703,
0.887703
],
[
0.390254,
0.390254,
0.390254
]
] | [
[
3.6670669326471295,
0,
17.473747335862086
],
[
1.8137774661543498,
3.187097612528479,
17.473747335862086
],
[
0,
0,
17.85438913
]
] | [
true,
true,
true
] |
mp-616501 | -1.170033 | 0 | InCu6ClO8 | 0 | ['Cl', 'Cu', 'In', 'O'] | # generated using pymatgen
data_InCu6ClO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52287338
_cell_length_b 6.52287338
_cell_length_c 6.52287338
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 225 | [
49,
29,
29,
29,
29,
29,
29,
17,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
0,
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0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.142529,
0.142529,
0.572412
],
[
0.14... | [
[
5.648974052749266,
0,
3.261436690000001
],
[
1.8829913509164222,
5.32590381259448,
3.261436690000001
],
[
0,
0,
6.52287338
]
] | [
true,
true,
true
] |
mp-1218572 | -3.619344 | 2.604 | Sr4Zr3TiO12 | 0.015403 | ['O', 'Sr', 'Ti', 'Zr'] | # generated using pymatgen
data_Sr4Zr3TiO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79640100
_cell_length_b 5.82518929
_cell_length_c 8.20686378
_cell_angle_alpha 89.99998516
_cell_angle_beta 89.97495755
_cell_angle_gamma 89.98202004
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 2 | [
38,
38,
38,
38,
40,
40,
40,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | [
[
0.506182,
0.02677,
0.758255
],
[
0.992801,
0.522762,
0.758091
],
[
0.493818,
0.97323,
0.241745
],
[
0.007199,
0.477238,
0.241909
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
... | [
[
5.796400446348112,
0,
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],
[
0.0018279992316827603,
5.825189003178115,
0.000001508763993496533
],
[
0,
0,
8.20686378
]
] | [
true,
true,
true
] |
mp-14128 | -3.733482 | 6.4674 | K2HfF6 | 0 | ['F', 'Hf', 'K'] | # generated using pymatgen
data_K2HfF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71594548
_cell_length_b 6.71594548
_cell_length_c 6.96574223
_cell_angle_alpha 89.94474395
_cell_angle_beta 89.94474395
_cell_angle_gamma 120.67860419
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 15 | [
19,
19,
19,
19,
72,
72,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 18 | [
[
0.673728,
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0.997454
],
[
0.641241,
0.326272,
0.502546
],
[
0.358759,
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0.497454
],
[
0.326272,
0.641241,
0.002546
],
[
0.951997,
0.048003,
0.75
],
[
0.048003,
0.951997,
0.25
],
[
0.068242,
0.87... | [
[
6.715942356859374,
0,
0.006476856844774017
],
[
-3.426629564014788,
5.775992691449468,
0.006476856844774017
],
[
0,
0,
6.96574223
]
] | [
true,
true,
true
] |
mp-10690 | -0.485626 | 0 | EuCoGe3 | 0 | ['Co', 'Eu', 'Ge'] | # generated using pymatgen
data_EuCoGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84696802
_cell_length_b 5.84696802
_cell_length_c 5.84696802
_cell_angle_alpha 136.41681955
_cell_angle_beta 136.41681955
_cell_angle_gamma 63.33657978
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 107 | [
63,
27,
32,
32,
32
] | 5 | [
[
0.000674,
0.000674,
0
],
[
0.342019,
0.342019,
0
],
[
0.248964,
0.748964,
0.5
],
[
0.748964,
0.248964,
0.5
],
[
0.572979,
0.572979,
0
]
] | [
[
4.03094026457463,
0,
-4.2353932061065755
],
[
-0.6443095672318324,
3.979113544263661,
-4.2353932061065755
],
[
0,
0,
5.84696802
]
] | [
true,
true,
true
] |
mp-1183818 | -0.393539 | 0 | DyLuRu2 | 0.010864 | ['Dy', 'Lu', 'Ru'] | # generated using pymatgen
data_DyLuRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76304158
_cell_length_b 4.76304158
_cell_length_c 4.76304158
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 225 | [
66,
71,
44,
44
] | 4 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | [
[
4.124915007561571,
0,
2.3815207900000006
],
[
1.3749716691871903,
3.889007164886594,
2.3815207900000006
],
[
0,
0,
4.76304158
]
] | [
true,
true,
true
] |
mp-974744 | -0.293195 | 0 | NdZn2Ag | 0.024455 | ['Ag', 'Nd', 'Zn'] | # generated using pymatgen
data_NdZn2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84477747
_cell_length_b 4.84477747
_cell_length_c 4.84477747
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 225 | [
60,
30,
30,
47
] | 4 | [
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0
]
] | [
[
4.1957003647025015,
0,
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],
[
1.3985667882341672,
3.955744239610679,
2.4223887350000006
],
[
0,
0,
4.84477747
]
] | [
true,
true,
true
] |
mp-862844 | -0.264985 | 0 | PaAl3 | 0 | ['Pa', 'Al'] | # generated using pymatgen
data_PaAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29391724
_cell_length_b 6.29391724
_cell_length_c 4.58135400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999201
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 194 | [
91,
91,
13,
13,
13,
13,
13,
13
] | 8 | [
[
0.3333333333333333,
0.6666666666666666,
0.75
],
[
0.6666666666666666,
0.3333333333333333,
0.25
],
[
0.148453,
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0.25
],
[
0.703093,
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0.25
],
[
0.148453,
0.851547,
0.25
],
[
0.851547,
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0.75
],
... | [
[
6.29391724,
0,
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],
[
-3.1469578598910894,
5.450692658005853,
3.853912801032172e-16
],
[
0,
0,
4.581354
]
] | [
true,
true,
true
] |
mp-1109 | -0.266729 | 0 | Sr5Al9 | 0 | ['Al', 'Sr'] | # generated using pymatgen
data_Sr5Al9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.38318165
_cell_length_b 12.38318165
_cell_length_c 12.38318275
_cell_angle_alpha 27.40278658
_cell_angle_beta 27.40278658
_cell_angle_gamma 27.40278329
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 166 | [
38,
38,
38,
38,
38,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 14 | [
[
0.5,
0.5,
0.5
],
[
0.216803,
0.216803,
0.216803
],
[
0.783197,
0.783197,
0.783197
],
[
0.316858,
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0.316858
],
[
0.683142,
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0.683142
],
[
0,
0,
0
],
[
0.124279,
0.124279,
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],
[
... | [
[
5.6992722156616376,
0,
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],
[
2.680259608627187,
5.029702995065847,
10.993702014730252
],
[
0,
0,
12.38318275
]
] | [
true,
true,
true
] |
mp-4240 | -1.556492 | 0 | RbCeTe2 | 0 | ['Ce', 'Rb', 'Te'] | # generated using pymatgen
data_RbCeTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.95883409
_cell_length_b 8.95883409
_cell_length_c 8.95883410
_cell_angle_alpha 30.43231335
_cell_angle_beta 30.43231335
_cell_angle_gamma 30.43231129
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 166 | [
37,
58,
52,
52
] | 4 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.265353,
0.265353,
0.265353
],
[
0.734647,
0.734647,
0.734647
]
] | [
[
4.537829711203445,
0,
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],
[
2.1010557150154336,
4.0221217498083925,
7.724558871823387
],
[
0,
0,
8.9588341
]
] | [
true,
true,
true
] |
mp-621362 | -0.729407 | 0 | NdInAu | 0 | ['Au', 'In', 'Nd'] | # generated using pymatgen
data_NdInAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84130000
_cell_length_b 7.84130000
_cell_length_c 4.22161200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000001
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 189 | [
60,
60,
60,
49,
49,
49,
79,
79,
79
] | 9 | [
[
0,
0.587277,
0.5
],
[
0.587277,
0,
0.5
],
[
0.412723,
0.412723,
0.5
],
[
0,
0.251342,
0
],
[
0.251342,
0,
0
],
[
0.748658,
0.748658,
0
],
[
0,
0,
0.5
],
[
0.6666666666666666,
0.3333333333333333,... | [
[
7.8413,
0,
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],
[
-3.920650001185209,
6.790764998010638,
4.801411473077071e-16
],
[
0,
0,
4.221612
]
] | [
true,
true,
true
] |
mp-1071890 | -0.789158 | 0 | NdInPt4 | 0 | ['In', 'Nd', 'Pt'] | # generated using pymatgen
data_NdInPt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45819826
_cell_length_b 5.45819826
_cell_length_c 5.45819826
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 216 | [
60,
49,
78,
78,
78,
78
] | 6 | [
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.624395,
0.624395,
0.126816
],
[
0.624395,
0.126816,
0.624395
],
[
0.126816,
0.624395,
0.624395
],
[
0.624395,
0.624395,
0.624395
]
] | [
[
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0,
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],
[
1.5756461173506735,
4.456600217315663,
2.7290991300000003
],
[
0,
0,
5.45819826
]
] | [
true,
true,
true
] |
mp-28283 | -2.057188 | 0 | CsTiCl3 | 0.009525 | ['Cs', 'Ti', 'Cl'] | # generated using pymatgen
data_CsTiCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65643680
_cell_length_b 7.65643680
_cell_length_c 5.67208100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000690
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 194 | [
55,
55,
22,
22,
17,
17,
17,
17,
17,
17
] | 10 | [
[
0.6666666666666666,
0.3333333333333333,
0.25
],
[
0.3333333333333333,
0.6666666666666666,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.842611,
0.685222,
0.75
],
[
0.157389,
0.842611,
0.25
],
[
0.685222,
0.842611,
... | [
[
7.6564368,
0,
4.688215409997002e-16
],
[
-3.8282191985162823,
6.630668310246381,
4.688215409997002e-16
],
[
0,
0,
5.672081
]
] | [
true,
true,
true
] |
mp-1077290 | -0.351132 | 0 | ErCu4Au | 0 | ['Au', 'Cu', 'Er'] | # generated using pymatgen
data_ErCu4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01476877
_cell_length_b 5.01476877
_cell_length_c 5.01476877
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 216 | [
68,
29,
29,
29,
29,
79
] | 6 | [
[
0,
0,
0
],
[
0.624299,
0.624299,
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],
[
0.624299,
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0.624299
],
[
0.127103,
0.624299,
0.624299
],
[
0.624299,
0.624299,
0.624299
],
[
0.25,
0.25,
0.25
]
] | [
[
4.342917148924842,
0,
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],
[
1.4476390496416143,
4.094541554848138,
2.5073843850000004
],
[
0,
0,
5.01476877
]
] | [
true,
true,
true
] |
mp-9889 | -0.89711 | 1.9484 | GaS | 0.006131 | ['Ga', 'S'] | # generated using pymatgen
data_GaS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.94945453
_cell_length_b 8.94945453
_cell_length_c 8.94945391
_cell_angle_alpha 23.44788308
_cell_angle_beta 23.44788308
_cell_angle_gamma 23.44787746
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaS... | 166 | [
31,
31,
16,
16
] | 4 | [
[
0.952756,
0.952756,
0.952756
],
[
0.047244,
0.047244,
0.047244
],
[
0.244764,
0.244764,
0.244764
],
[
0.755236,
0.755236,
0.755236
]
] | [
[
3.5611198309949583,
0,
8.210430069967831
],
[
1.7038774495411533,
3.127039508488931,
8.210430069967831
],
[
0,
0,
8.94945391
]
] | [
true,
true,
true
] |
mp-1213022 | -2.596619 | 0.9962 | ErRhO3 | 0 | ['Er', 'O', 'Rh'] | # generated using pymatgen
data_ErRhO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27961400
_cell_length_b 5.76799500
_cell_length_c 7.64664200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 62 | [
68,
68,
68,
68,
45,
45,
45,
45,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | [
[
0.029444,
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0.25
],
[
0.970556,
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0.75
],
[
0.529444,
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0.75
],
[
0.470556,
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],
[
0,
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],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
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0.5
],
[
... | [
[
5.279614,
0,
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],
[
9.27564340272159e-16,
5.767995,
3.531878307123969e-16
],
[
0,
0,
7.646642
]
] | [
true,
true,
true
] |
mp-1120781 | -0.576998 | 0 | Ni3Se4 | 0 | ['Ni', 'Se'] | # generated using pymatgen
data_Ni3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06502063
_cell_length_b 7.06502063
_cell_length_c 7.06502063
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 227 | [
28,
28,
28,
28,
28,
28,
34,
34,
34,
34,
34,
34,
34,
34
] | 14 | [
[
0.5,
0.5,
0.5
],
[
0.125,
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0.625
],
[
0.125,
0.125,
0.125
],
[
0.125,
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0.125
],
[
0.75,
0.75,
0.75
],
[
0.625,
0.125,
0.125
],
[
0.884014,
0.884014,
0.884014
],
[
0.884014,
0.884014,... | [
[
6.118487343841139,
0,
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],
[
2.03949578128038,
5.768565188578848,
3.532510315000001
],
[
0,
0,
7.06502063
]
] | [
true,
true,
true
] |
mp-1226226 | -0.207268 | 0 | CrRe5B2 | 0.026635 | ['B', 'Cr', 'Re'] | # generated using pymatgen
data_CrRe5B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88769755
_cell_length_b 4.88769755
_cell_length_c 7.21217200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 145.37005165
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 38 | [
24,
75,
75,
75,
75,
75,
5,
5
] | 8 | [
[
0.574869,
0.425131,
0
],
[
0.868062,
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0.182118
],
[
0.136915,
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0.304293
],
[
0.868062,
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0.817882
],
[
0.136915,
0.863085,
0.695707
],
[
0.427197,
0.572803,
0.5
],
[
0.244777,
0.755223... | [
[
4.88769755,
0,
2.9928515799039303e-16
],
[
-4.0217903428041,
2.7775510398197336,
2.9928515799039303e-16
],
[
0,
0,
7.212172
]
] | [
true,
true,
true
] |
mp-1585 | -0.196219 | 0 | V3Co | 0 | ['V', 'Co'] | # generated using pymatgen
data_V3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65211100
_cell_length_b 4.65211100
_cell_length_c 4.65211100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3... | 223 | [
23,
23,
23,
23,
23,
23,
27,
27
] | 8 | [
[
0.5,
0.25,
0
],
[
0.5,
0.75,
0
],
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
[
4.652111,
0,
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],
[
7.481165067909826e-16,
4.652111,
2.848596422714096e-16
],
[
0,
0,
4.652111
]
] | [
true,
true,
true
] |
mp-1180659 | -0.800936 | 0.7749 | KSe3 | 0 | ['K', 'Se'] | # generated using pymatgen
data_KSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51877385
_cell_length_b 6.51877385
_cell_length_c 8.12006694
_cell_angle_alpha 81.19971892
_cell_angle_beta 81.19971892
_cell_angle_gamma 59.70986882
_symmetry_Int_Tables_number 1
_chemical_formula_structural KS... | 5 | [
19,
19,
34,
34,
34,
34,
34,
34
] | 8 | [
[
0.910418,
0.875745,
0.732318
],
[
0.124255,
0.089582,
0.267682
],
[
0.981417,
0.643976,
0.362208
],
[
0.356024,
0.018583,
0.637792
],
[
0.71306,
0.85567,
0.156412
],
[
0.14433,
0.28694,
0.843588
],
[
0.722509,
... | [
[
6.442032438295993,
0,
0.9973116721396594
],
[
3.1727028313132593,
5.606579945049802,
0.9973116721396594
],
[
0,
0,
8.12006694
]
] | [
true,
true,
true
] |
mp-1184860 | -0.058825 | 0 | HoMg2 | 0.009116 | ['Ho', 'Mg'] | # generated using pymatgen
data_HoMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01796237
_cell_length_b 6.01796237
_cell_length_c 6.01796237
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | 227 | [
67,
67,
12,
12,
12,
12
] | 6 | [
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.125,
0.625,
0.125
],
[
0.125,
0.125,
0.125
],
[
0.625,
0.125,
0.125
],
[
0.125,
0.125,
0.625
]
] | [
[
5.211708291438807,
0,
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],
[
1.7372360971462693,
4.913645699256715,
3.008981185000001
],
[
0,
0,
6.01796237
]
] | [
true,
true,
true
] |
mp-570428 | -0.287154 | 0 | Sc3In | 0.008281 | ['Sc', 'In'] | # generated using pymatgen
data_Sc3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53289200
_cell_length_b 4.53289200
_cell_length_c 4.53289200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | 221 | [
21,
21,
21,
49
] | 4 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] | [
[
4.532892,
0,
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],
[
7.289446293738028e-16,
4.532892,
2.775595839340322e-16
],
[
0,
0,
4.532892
]
] | [
true,
true,
true
] |
mp-1224417 | -0.386152 | 0.0711 | Ge2Bi2Te5 | 0.019341 | ['Bi', 'Ge', 'Te'] | # generated using pymatgen
data_Ge2Bi2Te5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.22754432
_cell_length_b 19.22754432
_cell_length_c 19.22754488
_cell_angle_alpha 12.91050565
_cell_angle_beta 12.91050565
_cell_angle_gamma 12.91050420
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 160 | [
32,
32,
83,
83,
52,
52,
52,
52,
52
] | 9 | [
[
0.904741,
0.904741,
0.904741
],
[
0.505501,
0.505501,
0.505501
],
[
0.102609,
0.102609,
0.102609
],
[
0.695677,
0.695677,
0.695677
],
[
0.399805,
0.399805,
0.399805
],
[
0.196794,
0.196794,
0.196794
],
[
0.801145,
... | [
[
4.295987975343825,
0,
18.7414766732311
],
[
2.1204965205276554,
3.7361754764369457,
18.7414766732311
],
[
0,
0,
19.22754488
]
] | [
true,
true,
true
] |
mp-568116 | -0.988502 | 3.7614 | Lu2(CN2)3 | 0.045185 | ['C', 'Lu', 'N'] | # generated using pymatgen
data_Lu2(CN2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16302851
_cell_length_b 6.16302851
_cell_length_c 6.16302845
_cell_angle_alpha 60.77112448
_cell_angle_beta 60.77112448
_cell_angle_gamma 60.77112589
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 155 | [
71,
71,
6,
6,
6,
7,
7,
7,
7,
7,
7
] | 11 | [
[
0.172248,
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0.172248
],
[
0.827752,
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0.827752
],
[
0.289448,
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0
],
[
0,
0.289448,
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],
[
0.710552,
0,
0.289448
],
[
0.167038,
0.595328,
0.009744
],
[
0.832962,
0.990256,
0.4... | [
[
5.378327674300417,
0,
3.009403901593652
],
[
1.7645874256295262,
5.080614115385648,
3.009403901593652
],
[
0,
0,
6.16302845
]
] | [
true,
true,
true
] |
mp-865529 | -0.640955 | 0 | Ti2NiIr | 0 | ['Ti', 'Ni', 'Ir'] | # generated using pymatgen
data_Ti2NiIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33243052
_cell_length_b 4.33243052
_cell_length_c 4.33243052
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 225 | [
22,
22,
28,
77
] | 4 | [
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | [
[
3.751994890451025,
0,
2.1662152600000004
],
[
1.2506649634836753,
3.53741470668693,
2.1662152600000004
],
[
0,
0,
4.33243052
]
] | [
true,
true,
true
] |
mp-1189241 | -0.756019 | 0 | GdAs2Au | 0.010305 | ['As', 'Au', 'Gd'] | # generated using pymatgen
data_GdAs2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04655659
_cell_length_b 4.04655659
_cell_length_c 20.50421900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.13890690
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 64 | [
64,
64,
64,
64,
33,
33,
33,
33,
33,
33,
33,
33,
79,
79,
79,
79
] | 16 | [
[
0.262793,
0.262793,
0.382769
],
[
0.737207,
0.737207,
0.617231
],
[
0.762793,
0.762793,
0.117231
],
[
0.237207,
0.237207,
0.882769
],
[
0.763032,
0.763032,
0.345321
],
[
0.236968,
0.236968,
0.654679
],
[
0.263032,
... | [
[
4.04655659,
0,
2.477801287756064e-16
],
[
-0.009810392418735924,
4.046544697921057,
2.477801287756064e-16
],
[
0,
0,
20.504219
]
] | [
true,
true,
true
] |
mp-1104538 | -0.10487 | 0 | Tm(FeSn)6 | 0.021206 | ['Fe', 'Sn', 'Tm'] | # generated using pymatgen
data_Tm(FeSn)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41199598
_cell_length_b 5.41199598
_cell_length_c 8.91623600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999978
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 191 | [
69,
26,
26,
26,
26,
26,
26,
50,
50,
50,
50,
50,
50
] | 13 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.754379
],
[
0.5,
0,
0.754379
],
[
0,
0.5,
0.754379
],
[
0.5,
0.5,
0.245621
],
[
0.5,
0,
0.245621
],
[
0,
0.5,
0.245621
],
[
0.6666666666666666,
0.3333333333333333,
0... | [
[
5.41199598,
0,
3.313891776952672e-16
],
[
-2.705997972003497,
4.686926014249545,
3.313891776952672e-16
],
[
0,
0,
8.916236
]
] | [
true,
true,
true
] |
mp-756354 | -3.712252 | 2.7684 | SrSc2O4 | 0.025978 | ['O', 'Sc', 'Sr'] | # generated using pymatgen
data_SrSc2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50941625
_cell_length_b 5.50941625
_cell_length_c 10.68560000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.12450481
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 63 | [
38,
38,
21,
21,
21,
21,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | [
[
0.890066,
0.109934,
0.25
],
[
0.109934,
0.890066,
0.75
],
[
0.635548,
0.364452,
0.429438
],
[
0.364452,
0.635548,
0.570562
],
[
0.635548,
0.364452,
0.070562
],
[
0.364452,
0.635548,
0.929438
],
[
0,
0,
0
... | [
[
5.50941625,
0,
3.373544487866457e-16
],
[
-4.574196978957353,
3.0708939111375186,
3.373544487866457e-16
],
[
0,
0,
10.6856
]
] | [
true,
true,
true
] |
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