position listlengths 1 20 | node_class listlengths 1 20 | unitcell listlengths 3 3 | labels dict |
|---|---|---|---|
[
[
0.5,
0.25,
0.258122
],
[
0.5,
0.75,
0.741878
],
[
0,
0.75,
0.238678
],
[
0,
0.25,
0.761322
]
] | [
39,
39,
12,
12
] | [
[
3.763643,
0,
2.304566676541671e-16
],
[
-3.3012191441215626e-16,
5.3913,
3.3012191441215626e-16
],
[
0,
0,
5.411974
]
] | {
"object": {
"material_id": "mp-1094701",
"formation_energy_per_atom": -0.1070534283333337,
"band_gap": 0,
"pretty_formula": "YMg",
"e_above_hull": 0.0035871250000001,
"elements": "['Mg', 'Y']",
"spacegroup.number": 51
}
} |
[
[
0.25,
0.664253,
0.186531
],
[
0.75,
0.335747,
0.813469
],
[
0.75,
0.993568,
0.402949
],
[
0.25,
0.006432,
0.597051
],
[
0.25,
0.232077,
0.057241
],
[
0.75,
0.747236,
0.433833
],
[
0.25,
0.252764,
0.566167
... | [
21,
21,
1,
1,
8,
8,
8,
8
] | [
[
3.360248,
0,
2.0575584787706476e-16
],
[
-2.386055078641328e-16,
3.8967236599198927,
1.4103197445223254
],
[
0,
0,
5.60990394
]
] | {
"object": {
"material_id": "mp-1101379",
"formation_energy_per_atom": -2.904015201249999,
"band_gap": 4.023,
"pretty_formula": "ScHO2",
"e_above_hull": 0.0579946975000007,
"elements": "['H', 'O', 'Sc']",
"spacegroup.number": 11
}
} |
[
[
0.3333333333333333,
0.6666666666666666,
0.75
],
[
0.6666666666666666,
0.3333333333333333,
0.25
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.156509,
0.313017,
0.25
],
[
0.843491,
0.686983,
0.75
],
[
0.686983,
0.843491,
... | [
81,
81,
28,
28,
17,
17,
17,
17,
17,
17
] | [
[
6.98362554,
0,
4.276237332002353e-16
],
[
-3.4918123139917494,
6.047997391434282,
4.276237332002353e-16
],
[
0,
0,
5.903388
]
] | {
"object": {
"material_id": "mp-1205652",
"formation_energy_per_atom": -1.1496113626666662,
"band_gap": 0.5729000000000002,
"pretty_formula": "TlNiCl3",
"e_above_hull": 0.0019370239999987,
"elements": "['Cl', 'Ni', 'Tl']",
"spacegroup.number": 194
}
} |
[
[
0.5954,
0,
0
],
[
0,
0.5954,
0
],
[
0.4046,
0.4046,
0
],
[
0.264677,
0,
0.5
],
[
0,
0.264677,
0.5
],
[
0.735323,
0.735323,
0.5
],
[
0.3333333333333333,
0.6666666666666666,
0.5
],
[
0.666666666666666... | [
65,
65,
65,
48,
48,
48,
79,
79,
79
] | [
[
7.93150627,
0,
4.856646882986331e-16
],
[
-3.9657534071382115,
6.86888576297648,
4.856646882986331e-16
],
[
0,
0,
3.851209
]
] | {
"object": {
"material_id": "mp-1205950",
"formation_energy_per_atom": -0.6589855400000002,
"band_gap": 0,
"pretty_formula": "TbCdAu",
"e_above_hull": 0,
"elements": "['Au', 'Cd', 'Tb']",
"spacegroup.number": 189
}
} |
[
[
0.5,
0.5,
0
],
[
0.680464,
0.680464,
0
],
[
0.319536,
0.319536,
0
],
[
0.910112,
0.910112,
0
],
[
0.089888,
0.089888,
0
],
[
0.900337,
0.400337,
0.5
],
[
0.400337,
0.900337,
0.5
],
[
0.099663,
0... | [
38,
57,
57,
13,
13,
8,
8,
8,
8,
8,
8,
8
] | [
[
3.7235968240105457,
0,
-10.004087871961152
],
[
-0.12073752582811215,
3.721638853736124,
-10.004087871961152
],
[
0,
0,
10.67459355
]
] | {
"object": {
"material_id": "mp-1218238",
"formation_energy_per_atom": -3.620801721805556,
"band_gap": 3.0595,
"pretty_formula": "SrLa2Al2O7",
"e_above_hull": 0.0201151978503801,
"elements": "['Al', 'La', 'O', 'Sr']",
"spacegroup.number": 139
}
} |
[
[
0,
0.5,
0.749445
],
[
0.5,
0.250555,
0
],
[
0.749445,
0,
0.5
],
[
0,
0.5,
0.250555
],
[
0.5,
0.749445,
0
],
[
0.250555,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | [
23,
23,
23,
23,
23,
23,
14,
76
] | [
[
4.751098,
0,
2.9092084790676957e-16
],
[
-2.9092084790676957e-16,
4.751098,
2.9092084790676957e-16
],
[
0,
0,
4.751098
]
] | {
"object": {
"material_id": "mp-1216427",
"formation_energy_per_atom": -0.3910956993749988,
"band_gap": 0,
"pretty_formula": "V6SiOs",
"e_above_hull": 0.009314921875001,
"elements": "['Os', 'Si', 'V']",
"spacegroup.number": 200
}
} |
[
[
0.364888,
0.364888,
0.487497
],
[
0.308338,
0.308338,
0.137327
],
[
0.691662,
0.691662,
0.862673
],
[
0.968017,
0.968017,
0.814359
],
[
0.635112,
0.635112,
0.512503
],
[
0.031983,
0.031983,
0.185641
],
[
0.872437,
... | [
69,
69,
69,
69,
69,
69,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
7.035304528557397,
0,
1.248546054730411
],
[
6.1973871924465875,
3.3298501162123237,
1.248546054730411
],
[
0,
0,
8.50942514
]
] | {
"object": {
"material_id": "mp-556253",
"formation_energy_per_atom": -4.041544182999999,
"band_gap": 4.2003,
"pretty_formula": "Tm2O3",
"e_above_hull": 0.0511951431666677,
"elements": "['Tm', 'O']",
"spacegroup.number": 12
}
} |
[
[
0.490545,
0.490545,
0
],
[
0.010103,
0.010103,
0.5
],
[
0.499558,
0.499558,
0.5
],
[
0.010348,
0.489057,
0.753084
],
[
0.489057,
0.010348,
0.246916
],
[
0.999127,
0.999127,
0
],
[
0.619202,
0.111915,
0.9856... | [
49,
49,
49,
49,
49,
47,
52,
52,
52,
52,
52,
52,
52,
52
] | [
[
7.765183698647273,
0,
-0.03087521217515968
],
[
2.3741199704743754,
7.393350542178566,
0.030875212175158907
],
[
0,
0,
9.17822914
]
] | {
"object": {
"material_id": "mp-1224268",
"formation_energy_per_atom": -0.5474143426190474,
"band_gap": 0.1787999999999998,
"pretty_formula": "In5AgTe8",
"e_above_hull": 0,
"elements": "['Ag', 'In', 'Te']",
"spacegroup.number": 5
}
} |
[
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.74677893,
0.25322107,
0.25322107
],
[
0.25322107,
0.74677893,
0.74677893
],
[
0.74677893,
0.25322107,
0.74677893
],
[
0.... | [
63,
63,
26,
74,
8,
8,
8,
8,
8,
8
] | [
[
4.9049055506197465,
0,
2.8318485400000006
],
[
1.634968516873249,
4.624389301230346,
2.8318485400000006
],
[
0,
0,
5.66369708
]
] | {
"object": {
"material_id": "mp-1521041",
"formation_energy_per_atom": -2.520341932000001,
"band_gap": 0,
"pretty_formula": "Eu2FeWO6",
"e_above_hull": 0.0160976425000036,
"elements": "['Eu', 'Fe', 'O', 'W']",
"spacegroup.number": 225
}
} |
[
[
0.499999,
0.3333333333333333,
0.666766
],
[
0.499999,
0.666588,
0.333234
],
[
0.999999,
0.6666666666666666,
0.333234
],
[
0.999999,
0.333412,
0.666766
],
[
0.750003,
0.238819,
0
],
[
0.749999,
0.761129,
0.761208
],
[
... | [
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
82,
82,
82,
82,
82,
82
] | [
[
6.538691,
0,
4.003793501881803e-16
],
[
-4.738474592924726e-16,
7.73851627460887,
-4.465549078744152
],
[
0,
0,
8.93795639
]
] | {
"object": {
"material_id": "mp-1189518",
"formation_energy_per_atom": -0.4963155191666661,
"band_gap": 0,
"pretty_formula": "Tm5Pb3",
"e_above_hull": 0,
"elements": "['Pb', 'Tm']",
"spacegroup.number": 193
}
} |
[
[
0.3333333333333333,
0.6666666666666666,
0
],
[
0.6666666666666666,
0.3333333333333333,
0.5
],
[
0,
0,
0.5
]
] | [
38,
29,
14
] | [
[
4.14039367,
0,
2.5352599275877313e-16
],
[
-2.0701965008119596,
3.5856862928318183,
2.5352599275877313e-16
],
[
0,
0,
4.664602
]
] | {
"object": {
"material_id": "mp-1218268",
"formation_energy_per_atom": -0.3109128122222226,
"band_gap": 0,
"pretty_formula": "SrCuSi",
"e_above_hull": 0.0048494200000002,
"elements": "['Cu', 'Si', 'Sr']",
"spacegroup.number": 187
}
} |
[
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
]
] | [
69,
45,
45,
82
] | [
[
4.105015354589855,
0,
2.3700317200000005
],
[
1.368338451529952,
3.8702455921405154,
2.3700317200000005
],
[
0,
0,
4.74006344
]
] | {
"object": {
"material_id": "mp-865787",
"formation_energy_per_atom": -0.5871621166666667,
"band_gap": 0,
"pretty_formula": "TmRh2Pb",
"e_above_hull": 0,
"elements": "['Pb', 'Rh', 'Tm']",
"spacegroup.number": 225
}
} |
[
[
0.545014,
0.545014,
0.695532
],
[
0.454986,
0.454986,
0.304468
],
[
0.840603,
0.840603,
0.104016
],
[
0.159397,
0.159397,
0.895984
],
[
0.177438,
0.177438,
0.272601
],
[
0.822562,
0.822562,
0.727399
]
] | [
39,
39,
32,
32,
46,
46
] | [
[
4.466306817855257,
0,
3.5279353771967887
],
[
2.3181712704432904,
3.8175880542708756,
3.5279353771967887
],
[
0,
0,
7.04787552
]
] | {
"object": {
"material_id": "mp-1215971",
"formation_energy_per_atom": -0.918741055555555,
"band_gap": 0,
"pretty_formula": "YGePd",
"e_above_hull": 0.0766627250000002,
"elements": "['Ge', 'Pd', 'Y']",
"spacegroup.number": 12
}
} |
[
[
0,
0,
0
],
[
0.75,
0.25,
0.5
],
[
0.25,
0.75,
0.5
],
[
0.389708,
0.389708,
0
],
[
0.610292,
0.610292,
0
]
] | [
38,
12,
12,
49,
49
] | [
[
4.4456807012692225,
0,
-5.797987540650872
],
[
-0.5116745239116908,
4.416137008655568,
-5.797987540650872
],
[
0,
0,
7.30621218
]
] | {
"object": {
"material_id": "mp-1208897",
"formation_energy_per_atom": -0.2725469053333335,
"band_gap": 0,
"pretty_formula": "Sr(MgIn)2",
"e_above_hull": 0.0064187450838919,
"elements": "['In', 'Mg', 'Sr']",
"spacegroup.number": 139
}
} |
[
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.625,
0.625,
0.625
],
[
0.125,
0.625,
0.625
],
[
0.625,
0.125,
0.625
],
[
0.625,
0.625,
0.125
]
] | [
68,
68,
78,
78,
78,
78
] | [
[
4.694845130677052,
0,
2.7105701000000004
],
[
1.564948376892351,
4.426342438029849,
2.7105701000000004
],
[
0,
0,
5.4211402
]
] | {
"object": {
"material_id": "mp-480",
"formation_energy_per_atom": -1.1046192083333335,
"band_gap": 0,
"pretty_formula": "ErPt2",
"e_above_hull": 0.0370297373333325,
"elements": "['Er', 'Pt']",
"spacegroup.number": 227
}
} |
[
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | [
4,
4,
44,
79
] | [
[
3.49053145472442,
0,
2.0152592750000005
],
[
1.1635104849081401,
3.290904615440776,
2.0152592750000005
],
[
0,
0,
4.03051855
]
] | {
"object": {
"material_id": "mp-867307",
"formation_energy_per_atom": -0.2576604237499991,
"band_gap": 0,
"pretty_formula": "Be2RuAu",
"e_above_hull": 0,
"elements": "['Be', 'Ru', 'Au']",
"spacegroup.number": 225
}
} |
[
[
0.3333333333333333,
0.6666666666666666,
0.239123
],
[
0.3333333333333333,
0.6666666666666666,
0.760877
],
[
0.6666666666666666,
0.3333333333333333,
0.5
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666666666666,
0.3333333333333333,
... | [
38,
38,
14,
14,
14,
28
] | [
[
4.08262528,
0,
2.4998869906350337e-16
],
[
-2.0413119210917445,
3.5356576216743347,
2.4998869906350337e-16
],
[
0,
0,
9.330108
]
] | {
"object": {
"material_id": "mp-1218730",
"formation_energy_per_atom": -0.384435783888889,
"band_gap": 0,
"pretty_formula": "Sr2Si3Ni",
"e_above_hull": 0.0569383545833312,
"elements": "['Ni', 'Si', 'Sr']",
"spacegroup.number": 187
}
} |
[
[
0.3333333333333333,
0.6666666666666666,
0.25
],
[
0.6666666666666666,
0.3333333333333333,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.3333333333333333,
0.6666666666666666,
0.910214
],
[
0.6666666666666666,
0.3333333333333333,
... | [
55,
55,
69,
69,
16,
16,
16,
16
] | [
[
4.04941589,
0,
2.479552104052465e-16
],
[
-2.0247078354396484,
3.5068970944830675,
2.479552104052465e-16
],
[
0,
0,
16.051159
]
] | {
"object": {
"material_id": "mp-1078990",
"formation_energy_per_atom": -2.064203881461925,
"band_gap": 2.2814,
"pretty_formula": "CsTmS2",
"e_above_hull": 0,
"elements": "['Cs', 'S', 'Tm']",
"spacegroup.number": 194
}
} |
[
[
0,
0,
0
],
[
0.260163,
0.260163,
0.724529
],
[
0.739837,
0.739837,
0.275471
],
[
0.367307,
0.367307,
0.971573
],
[
0.632693,
0.632693,
0.028427
],
[
0.127949,
0.127949,
0.542756
],
[
0.872051,
0.872051,
0.4... | [
24,
45,
45,
34,
34,
34,
34
] | [
[
5.83643740607038,
0,
3.1429202082377636
],
[
4.6506838387946825,
3.526349589384397,
3.1429202082377636
],
[
0,
0,
6.57067016
]
] | {
"object": {
"material_id": "mp-1077996",
"formation_energy_per_atom": -0.6581184199107142,
"band_gap": 0,
"pretty_formula": "Cr(RhSe2)2",
"e_above_hull": 0.04319312532738,
"elements": "['Cr', 'Rh', 'Se']",
"spacegroup.number": 12
}
} |
[
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.125603,
0.125603,
0.125603
],
[
0.874397,
0.874397,
0.874397
],
[
0.25901,
0.711914,
0.25901
],
[
0.74099,
0.74099,
0.... | [
41,
24,
24,
24,
47,
47,
16,
16,
16,
16,
16,
16,
16,
16
] | [
[
6.3316631956270815,
0,
3.4377186760764546
],
[
2.0452536103056036,
5.992236351512717,
3.4377186760764546
],
[
0,
0,
7.20471153
]
] | {
"object": {
"material_id": "mp-1239264",
"formation_energy_per_atom": -0.8912260884523805,
"band_gap": 0,
"pretty_formula": "NbCr3(AgS4)2",
"e_above_hull": 0.0295966473447277,
"elements": "['Ag', 'Cr', 'Nb', 'S']",
"spacegroup.number": 166
}
} |
[
[
0.184211,
0.184211,
0.344505
],
[
0.315789,
0.684211,
0.844505
],
[
0.684211,
0.315789,
0.844505
],
[
0.684211,
0.315789,
0.155495
],
[
0.315789,
0.684211,
0.155495
],
[
0.184211,
0.184211,
0.655495
],
[
0.815789,
... | [
58,
58,
58,
58,
58,
58,
58,
58,
74,
74,
74,
74,
6,
6,
6,
6,
6,
6,
6,
6
] | [
[
5.677298,
0,
3.4763424117528355e-16
],
[
-3.4763424117528355e-16,
5.677298,
3.4763424117528355e-16
],
[
0,
0,
10.413546
]
] | {
"object": {
"material_id": "mp-567492",
"formation_energy_per_atom": -0.2751345109999988,
"band_gap": 0,
"pretty_formula": "Ce2WC2",
"e_above_hull": 0,
"elements": "['C', 'Ce', 'W']",
"spacegroup.number": 136
}
} |
[
[
0,
0,
0.996048
],
[
0.5,
0.5,
0.503952
],
[
0.5,
0,
0.75
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.125109
],
[
0,
0,
0.636118
],
[
0,
0,
0.374891
],
[
0.5,
0.5,
0.... | [
58,
58,
27,
27,
27,
32,
32,
32,
32,
44
] | [
[
4.121101,
0,
2.5234465743064786e-16
],
[
-2.5234465743064786e-16,
4.121101,
2.5234465743064786e-16
],
[
0,
0,
10.043661
]
] | {
"object": {
"material_id": "mp-1227098",
"formation_energy_per_atom": -0.5947558919999991,
"band_gap": 0,
"pretty_formula": "Ce2Co3Ge4Ru",
"e_above_hull": 0.0033879920000021,
"elements": "['Ce', 'Co', 'Ge', 'Ru']",
"spacegroup.number": 115
}
} |
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0.747267
],
[
0.5,
0.5,
0
],
[
0,
0,
0.252733
]
] | [
25,
26,
26,
26
] | [
[
2.827695,
0,
1.7314638153574874e-16
],
[
-1.7314638153574874e-16,
2.827695,
1.7314638153574874e-16
],
[
0,
0,
5.693852
]
] | {
"object": {
"material_id": "mp-999542",
"formation_energy_per_atom": 0.051211293017241,
"band_gap": 0,
"pretty_formula": "MnFe3",
"e_above_hull": 0.051211293017241,
"elements": "['Mn', 'Fe']",
"spacegroup.number": 123
}
} |
[
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0.625,
0.125,
0.625
],
[
0.625,
0.625,
0.125
],
[
0.125,
0.625,
0.625
],
[
0.625,
0.625,
0.625
],
[
0.848831,
0.383723,
0.383723
],
[
0.383723,
0.383723,
0... | [
27,
27,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.06116510364053,
0,
2.9220650350000006
],
[
1.6870550345468436,
4.771712220651913,
2.9220650350000006
],
[
0,
0,
5.84413007
]
] | {
"object": {
"material_id": "mp-754168",
"formation_energy_per_atom": -1.164579169285714,
"band_gap": 0,
"pretty_formula": "Co(NiO2)2",
"e_above_hull": 0,
"elements": "['Co', 'Ni', 'O']",
"spacegroup.number": 227
}
} |
[
[
0.3333333333333333,
0.6666666666666666,
0.080836
],
[
0.3333333333333333,
0.6666666666666666,
0.419164
],
[
0.6666666666666666,
0.3333333333333333,
0.580836
],
[
0.6666666666666666,
0.3333333333333333,
0.919164
],
[
0.3333333333333333,
0.6666... | [
22,
22,
22,
22,
50,
50,
6,
6
] | [
[
3.17442278,
0,
1.9437733483337214e-16
],
[
-1.5872121744955556,
2.749130316903151,
1.9437733483337214e-16
],
[
0,
0,
13.800438
]
] | {
"object": {
"material_id": "mp-3871",
"formation_energy_per_atom": -0.7226938504166665,
"band_gap": 0,
"pretty_formula": "Ti2SnC",
"e_above_hull": 0,
"elements": "['Ti', 'Sn', 'C']",
"spacegroup.number": 194
}
} |
[
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.6666666666666666,
0.3333333333333333,
0.877879
],
[
0.3333333333333333,
0.6666666666666666,
0.122121
],
[
0.3333333333333333,
0.6666666666666666,
0.377879
],
[
0.6666666666666666,
0.3333333333... | [
13,
13,
13,
13,
13,
13,
5,
5,
6,
6,
6,
6,
6,
6
] | [
[
3.42745466,
0,
2.09871068929584e-16
],
[
-1.7137279931162328,
2.9682624230289214,
2.09871068929584e-16
],
[
0,
0,
15.887664
]
] | {
"object": {
"material_id": "mp-1214836",
"formation_energy_per_atom": -0.09001283845238,
"band_gap": 1.7548000000000004,
"pretty_formula": "Al3BC3",
"e_above_hull": 0.0030088402380945,
"elements": "['Al', 'B', 'C']",
"spacegroup.number": 194
}
} |
[
[
0.3333333333333333,
0.6666666666666666,
0.25
],
[
0.6666666666666666,
0.3333333333333333,
0.75
],
[
0.348673,
0.049597,
0.25
],
[
0.950403,
0.299077,
0.25
],
[
0.700923,
0.651327,
0.25
],
[
0.651327,
0.950403,
0.75
],
... | [
37,
37,
52,
52,
52,
52,
52,
52,
42,
42,
42,
42,
42,
42
] | [
[
10.01834724,
0,
6.13446844010636e-16
],
[
-5.00917286437793,
8.676143650032278,
6.13446844010636e-16
],
[
0,
0,
4.628521
]
] | {
"object": {
"material_id": "mp-975237",
"formation_energy_per_atom": -0.4909666067857147,
"band_gap": 0.2053000000000002,
"pretty_formula": "Rb(TeMo)3",
"e_above_hull": 0.0616511382142865,
"elements": "['Mo', 'Rb', 'Te']",
"spacegroup.number": 176
}
} |
[
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.76578746,
0.23421254,
0.23421254
],
[
0.23421254,
0.76578746,
0.76578746
],
[
0.76578746,
0.23421254,
0.76578746
],
[
0.... | [
56,
38,
62,
51,
8,
8,
8,
8,
8,
8
] | [
[
5.24660870817938,
0,
3.0291309500000008
],
[
1.7488695693931269,
4.946550127714709,
3.0291309500000008
],
[
0,
0,
6.0582619
]
] | {
"object": {
"material_id": "mp-1523049",
"formation_energy_per_atom": -3.012344895166668,
"band_gap": 3.5020999999999995,
"pretty_formula": "BaSrSmSbO6",
"e_above_hull": 0.0375071609999482,
"elements": "['Ba', 'O', 'Sb', 'Sm', 'Sr']",
"spacegroup.number": 216
}
} |
[
[
0.6666666666666666,
0.3333333333333333,
0
],
[
0.3333333333333333,
0.6666666666666666,
0
],
[
0.713869,
0,
0.5
],
[
0,
0.713869,
0.5
],
[
0.190494,
0,
0
],
[
0.809506,
0.809506,
0
],
[
0.286131,
0.286131,
0... | [
62,
62,
30,
30,
30,
30,
30,
30,
32,
32,
32
] | [
[
7.64938275,
0,
4.683896050120239e-16
],
[
-3.824692124220034,
6.624559352208025,
4.683896050120239e-16
],
[
0,
0,
4.076009
]
] | {
"object": {
"material_id": "mp-11668",
"formation_energy_per_atom": -0.4090075113636366,
"band_gap": 0,
"pretty_formula": "Sm2(Zn2Ge)3",
"e_above_hull": 0,
"elements": "['Ge', 'Sm', 'Zn']",
"spacegroup.number": 189
}
} |
[
[
0.25,
0.75,
0.5
],
[
0.75,
0.25,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.770903,
0.229097,
0
],
[
0.770903,
0.770903,
0.541806
],
[
0.229097,
0.229097,
0.458194
],
[
0.229097,
0.770903,
0
... | [
19,
19,
11,
25,
9,
9,
9,
9,
9,
9
] | [
[
5.133126894537225,
0,
-3.160338945777153
],
[
-1.6020363979848136,
4.876727498533541,
-3.160338945777153
],
[
0,
0,
6.02799585
]
] | {
"object": {
"material_id": "mp-1079339",
"formation_energy_per_atom": -2.990997220548276,
"band_gap": 1.5447000000000002,
"pretty_formula": "K2NaMnF6",
"e_above_hull": 0,
"elements": "['F', 'K', 'Mn', 'Na']",
"spacegroup.number": 139
}
} |
[
[
0.5,
0.997126,
0.000119
],
[
0,
0.479001,
0.489651
],
[
0.5,
0.488938,
0.496859
],
[
0,
0.984054,
0.507732
],
[
0,
0.490878,
0.995642
]
] | [
55,
49,
53,
53,
53
] | [
[
6.176852,
0,
3.7822310153034637e-16
],
[
-3.784230212918503e-16,
6.180116937476555,
0.0036239535614009497
],
[
0,
0,
6.18701806
]
] | {
"object": {
"material_id": "mp-998314",
"formation_energy_per_atom": -1.1618293125862071,
"band_gap": 0,
"pretty_formula": "CsInI3",
"e_above_hull": 0.0136545062499999,
"elements": "['Cs', 'I', 'In']",
"spacegroup.number": 6
}
} |
[
[
0.677644,
0.677644,
0.836784
],
[
0.322356,
0.322356,
0.163216
],
[
0.22799,
0.77201,
0.5
],
[
0.77201,
0.22799,
0.5
],
[
0,
0,
0
],
[
0.865398,
0.865398,
0.553802
],
[
0.134602,
0.134602,
0.446198
],
[... | [
38,
38,
44,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
6.227680700888292,
0,
1.24974881299879
],
[
3.715669849466123,
4.997779955338659,
1.24974881299879
],
[
0,
0,
6.66170619
]
] | {
"object": {
"material_id": "mp-29683",
"formation_energy_per_atom": -1.9113767338888887,
"band_gap": 0,
"pretty_formula": "Sr2Ru3O10",
"e_above_hull": 0.0395193184166666,
"elements": "['O', 'Ru', 'Sr']",
"spacegroup.number": 12
}
} |
[
[
0.722365,
0.861696,
0.693574
],
[
0.277635,
0.138304,
0.306426
],
[
0.777635,
0.306426,
0.138304
],
[
0.222365,
0.693574,
0.861696
],
[
0.584061,
0.693574,
0.138304
],
[
0.415939,
0.306426,
0.861696
],
[
0.084061,
... | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
31,
31,
31,
31,
31,
31
] | [
[
5.524979851650736,
0,
1.824846173209792
],
[
2.762490400255448,
8.808235423727547,
0.9124232431693
],
[
0,
0,
9.27625359
]
] | {
"object": {
"material_id": "mp-1105805",
"formation_energy_per_atom": -0.4217516278125002,
"band_gap": 0,
"pretty_formula": "Pr5Ga3",
"e_above_hull": 0.0157363046874996,
"elements": "['Ga', 'Pr']",
"spacegroup.number": 140
}
} |
[
[
0.87807,
0.12193,
0.25
],
[
0.12193,
0.87807,
0.75
],
[
0.309692,
0.690308,
0.951329
],
[
0.690308,
0.309692,
0.451329
],
[
0.072792,
0.927208,
0.25
],
[
0.309692,
0.690308,
0.548671
],
[
0.927208,
0.072792,
... | [
63,
63,
49,
49,
49,
49,
49,
49,
49,
49,
28,
28
] | [
[
8.81776087,
0,
5.39932131254614e-16
],
[
-7.649366490712067,
4.386353730751149,
5.39932131254614e-16
],
[
0,
0,
7.259536
]
] | {
"object": {
"material_id": "mp-1103002",
"formation_energy_per_atom": -0.3207332841666671,
"band_gap": 0,
"pretty_formula": "EuIn4Ni",
"e_above_hull": 0,
"elements": "['Eu', 'In', 'Ni']",
"spacegroup.number": 63
}
} |
[
[
0.863176,
0.136824,
0.75
],
[
0.136824,
0.863176,
0.25
],
[
0.585452,
0.414548,
0.75
],
[
0.414548,
0.585452,
0.25
]
] | [
39,
39,
46,
46
] | [
[
5.61692114,
0,
3.439372247582051e-16
],
[
-4.395846130423602,
3.4966183507238435,
3.439372247582051e-16
],
[
0,
0,
4.624314
]
] | {
"object": {
"material_id": "mp-1066136",
"formation_energy_per_atom": -0.9104060608333332,
"band_gap": 0,
"pretty_formula": "YPd",
"e_above_hull": 0,
"elements": "['Pd', 'Y']",
"spacegroup.number": 63
}
} |
[
[
0.465179,
0.015602,
0.365388
],
[
0.965179,
0.984398,
0.634612
],
[
0.02261,
0.513172,
0.364865
],
[
0.52261,
0.486828,
0.635135
],
[
0.064368,
0.26003,
0.977718
],
[
0.564368,
0.73997,
0.022282
],
[
0.155497,
... | [
65,
65,
65,
65,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.422587,
0,
3.320376906324024e-16
],
[
-3.449809925818295e-16,
5.6339671621567735,
0.531701357662507
],
[
0,
0,
8.26117312
]
] | {
"object": {
"material_id": "mp-755161",
"formation_energy_per_atom": -3.2310778350000007,
"band_gap": 2.4637,
"pretty_formula": "Tb2WO6",
"e_above_hull": 0.0745599444444433,
"elements": "['O', 'Tb', 'W']",
"spacegroup.number": 4
}
} |
[
[
0.999865,
0.999865,
0
],
[
0.328607,
0.328607,
0
],
[
0.493117,
0.993117,
0.5
],
[
0.159364,
0.659364,
0.5
],
[
0.84611,
0.34611,
0.5
],
[
0.672939,
0.672939,
0
]
] | [
47,
83,
52,
52,
52,
82
] | [
[
5.8126972384475915,
0,
-5.129985783179164
],
[
-0.5854455743860356,
4.2535007589067435,
-6.455167549714583
],
[
0,
0,
7.75269007
]
] | {
"object": {
"material_id": "mp-1229113",
"formation_energy_per_atom": -0.4148039794444447,
"band_gap": 0,
"pretty_formula": "AgBiTe3Pb",
"e_above_hull": 0.0448075616666656,
"elements": "['Ag', 'Bi', 'Pb', 'Te']",
"spacegroup.number": 44
}
} |
[
[
0.75,
0.25,
0.5
],
[
0.25,
0.75,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | [
62,
62,
62,
67
] | [
[
4.646964870346038,
0,
-4.169301522960152
],
[
-0.92554869268341,
4.553860134402702,
-4.169301522960152
],
[
0,
0,
6.2431849
]
] | {
"object": {
"material_id": "mp-972471",
"formation_energy_per_atom": 0.0170782137500005,
"band_gap": 0,
"pretty_formula": "Sm3Ho",
"e_above_hull": 0.0170782137500005,
"elements": "['Ho', 'Sm']",
"spacegroup.number": 139
}
} |
[
[
0.997291,
0.997291,
0.0056
],
[
0.601005,
0.601005,
0.428189
],
[
0.299789,
0.299789,
0.944181
],
[
0.291935,
0.291935,
0.364118
],
[
0.912177,
0.912177,
0.62525
],
[
0.669778,
0.669778,
0.889805
],
[
0.083389,
... | [
56,
56,
48,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
6.658568675731815,
0,
3.592354587508291
],
[
4.238876066802479,
5.135023515011989,
3.592354587508291
],
[
0,
0,
7.39157376
]
] | {
"object": {
"material_id": "mp-1188260",
"formation_energy_per_atom": -2.817363998529412,
"band_gap": 0,
"pretty_formula": "Ba2CdP3O11",
"e_above_hull": 0.0348695455882355,
"elements": "['Ba', 'Cd', 'O', 'P']",
"spacegroup.number": 8
}
} |
[
[
0.548925,
0.548925,
0.699697
],
[
0.451075,
0.451075,
0.300303
],
[
0.829916,
0.829916,
0.110068
],
[
0.170084,
0.170084,
0.889932
],
[
0.158799,
0.158799,
0.294324
],
[
0.841201,
0.841201,
0.705676
]
] | [
63,
63,
48,
48,
47,
47
] | [
[
4.939859663820566,
0,
3.593644510962772
],
[
2.469867491801039,
4.2780799514719074,
3.593644510962772
],
[
0,
0,
7.64018676
]
] | {
"object": {
"material_id": "mp-1225230",
"formation_energy_per_atom": -0.323501932222222,
"band_gap": 0,
"pretty_formula": "EuCdAg",
"e_above_hull": 0,
"elements": "['Ag', 'Cd', 'Eu']",
"spacegroup.number": 12
}
} |
[
[
0.704348,
0.204348,
0.5
],
[
0.295652,
0.795652,
0.5
],
[
0,
0,
0
],
[
0.273549,
0.5,
0.773549
],
[
0.726451,
0.5,
0.226451
]
] | [
69,
69,
13,
28,
28
] | [
[
4.658304956616853,
0,
-2.5974255589927346
],
[
-0.9094189480419668,
3.645772599188345,
-3.7851980047679894
],
[
0,
0,
5.33351897
]
] | {
"object": {
"material_id": "mp-1069611",
"formation_energy_per_atom": -0.5833120286666663,
"band_gap": 0,
"pretty_formula": "Tm2AlNi2",
"e_above_hull": 0,
"elements": "['Al', 'Ni', 'Tm']",
"spacegroup.number": 71
}
} |
[
[
0.2461792,
0.75008933,
0.633491
],
[
0.7461792,
0.74991067,
0.366509
],
[
0.7538208,
0.25008933,
0.866509
],
[
0.2538208,
0.24991067,
0.133491
],
[
0.75646571,
0.62423263,
0.0445554
],
[
0.24353429,
0.12423263,
0.4554446
... | [
39,
39,
39,
39,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
[
3.96166381,
0,
2.425819452107204e-16
],
[
-3.8359633243476207e-16,
6.26460352,
3.8359633243476207e-16
],
[
0,
0,
13.48432169
]
] | {
"object": {
"material_id": "mp-12843",
"formation_energy_per_atom": -1.6235419701041671,
"band_gap": 1.7908,
"pretty_formula": "YCuS2",
"e_above_hull": 0.0002749268749999,
"elements": "['Cu', 'S', 'Y']",
"spacegroup.number": 19
}
} |
[
[
0.25,
0.009849,
0.154178
],
[
0.25,
0.134991,
0.588902
],
[
0.75,
0.365009,
0.088902
],
[
0.75,
0.490151,
0.654178
],
[
0.25,
0.509849,
0.345822
],
[
0.25,
0.634991,
0.911098
],
[
0.75,
0.865009,
0.411098
... | [
37,
37,
37,
37,
37,
37,
37,
37,
8,
8,
8,
8
] | [
[
4.736416,
0,
2.900218346915155e-16
],
[
-4.472189061738888e-16,
7.303639,
4.472189061738888e-16
],
[
0,
0,
8.813853
]
] | {
"object": {
"material_id": "mp-755738",
"formation_energy_per_atom": -1.1012167149999996,
"band_gap": 1.6441,
"pretty_formula": "Rb2O",
"e_above_hull": 0.0319516583333334,
"elements": "['O', 'Rb']",
"spacegroup.number": 62
}
} |
[
[
0.120132,
0.370134,
0.370139
],
[
0.879867,
0.629868,
0.629869
],
[
0.000018,
0.000005,
0.000029
],
[
0.49999,
0.000005,
0.99998
],
[
0.499938,
0.499946,
0.999946
],
[
0.500023,
0.000008,
0.500012
],
[
0.774213,
... | [
55,
55,
22,
22,
25,
25,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
[
6.449939339814798,
0,
-3.6175035776828626
],
[
-2.163098900914637,
6.225185537987756,
3.702160112083278
],
[
0,
0,
7.55888633
]
] | {
"object": {
"material_id": "mp-684782",
"formation_energy_per_atom": -3.329928629077268,
"band_gap": 2.0245,
"pretty_formula": "CsTiMnOF5",
"e_above_hull": 0,
"elements": "['Cs', 'F', 'Mn', 'O', 'Ti']",
"spacegroup.number": 74
}
} |
[
[
0,
0.5,
0.897998
],
[
0.5,
0,
0.102002
],
[
0,
0.5,
0.62053
],
[
0.5,
0,
0.37947
],
[
0.5,
0,
0.768019
],
[
0,
0.5,
0.231981
],
[
0.5,
0.5,
0.258374
],
[
0,
0,
0.258374
],
[
0.5,
... | [
56,
56,
56,
56,
49,
49,
8,
8,
8,
8,
8,
8,
9,
9
] | [
[
4.229099,
0,
2.589576276813636e-16
],
[
-2.589576276813636e-16,
4.229099,
2.589576276813636e-16
],
[
0,
0,
14.176522
]
] | {
"object": {
"material_id": "mp-19956",
"formation_energy_per_atom": -2.867512523928572,
"band_gap": 2.5991000000000004,
"pretty_formula": "Ba2InO3F",
"e_above_hull": 0,
"elements": "['Ba', 'F', 'In', 'O']",
"spacegroup.number": 129
}
} |
[
[
0.62147,
0.229241,
0.011382
],
[
0.12147,
0.270759,
0.988618
],
[
0.37853,
0.770759,
0.988618
],
[
0.87853,
0.729241,
0.011382
],
[
0.640527,
0.005968,
0.698653
],
[
0.140527,
0.494032,
0.301347
],
[
0.359473,
... | [
29,
29,
29,
29,
1,
1,
1,
1,
17,
17,
17,
17,
8,
8,
8,
8
] | [
[
6.827275,
0,
4.180500237824373e-16
],
[
-3.164507612341501e-16,
5.168033125215784,
2.341706124952783
],
[
0,
0,
6.00858545
]
] | {
"object": {
"material_id": "mp-643743",
"formation_energy_per_atom": -0.9985847274999996,
"band_gap": 0,
"pretty_formula": "CuHClO",
"e_above_hull": 0.0615003478125011,
"elements": "['Cl', 'Cu', 'H', 'O']",
"spacegroup.number": 14
}
} |
[
[
0.333424,
0.666576,
0.187574
],
[
0.6666666666666666,
0.3333333333333333,
0.314833
],
[
0.6666666666666666,
0.3333333333333333,
0.685167
],
[
0.333424,
0.666576,
0.812426
],
[
0.005213,
0.994787,
0.245085
],
[
0.005213,
0.9947... | [
12,
12,
12,
12,
27,
27,
27,
27,
28,
28,
28,
28
] | [
[
4.8761518,
0,
2.985781847013302e-16
],
[
-2.5195926897822734,
4.174746585631152,
2.985781847013302e-16
],
[
0,
0,
7.752236
]
] | {
"object": {
"material_id": "mp-1222071",
"formation_energy_per_atom": -0.1229941099999998,
"band_gap": 0,
"pretty_formula": "MgCoNi",
"e_above_hull": 0.0082413805092587,
"elements": "['Co', 'Mg', 'Ni']",
"spacegroup.number": 38
}
} |
[
[
0.6666666666666666,
0.3333333333333333,
0.5
],
[
0.6666666666666666,
0.3333333333333333,
0
],
[
0.3333333333333333,
0.6666666666666666,
0.625958
],
[
0,
0,
0.878118
],
[
0,
0,
0.121882
],
[
0.3333333333333333,
0.66666666666666... | [
73,
74,
34,
34,
34,
34
] | [
[
3.40252158,
0,
2.0834435809883975e-16
],
[
-1.7012603667385255,
2.9466703695748517,
2.0834435809883975e-16
],
[
0,
0,
13.575497
]
] | {
"object": {
"material_id": "mp-1217821",
"formation_energy_per_atom": -0.9820927332291672,
"band_gap": 0,
"pretty_formula": "TaWSe4",
"e_above_hull": 0.0205824841666659,
"elements": "['Se', 'Ta', 'W']",
"spacegroup.number": 187
}
} |
[
[
0,
0.00006,
0.028901
],
[
0,
0.499769,
0.485399
],
[
0.5,
0.500047,
0.835048
],
[
0.5,
0.499952,
0.182703
],
[
0.5,
0.999864,
0.643806
],
[
0.5,
0.000109,
0.324144
]
] | [
62,
62,
49,
49,
49,
28
] | [
[
3.765667,
0,
2.305806019102408e-16
],
[
-2.922574960481735e-16,
4.772927120728271,
-0.0017729015863426406
],
[
0,
0,
8.24238123
]
] | {
"object": {
"material_id": "mp-1219354",
"formation_energy_per_atom": -0.4093131266666668,
"band_gap": 0,
"pretty_formula": "Sm2In3Ni",
"e_above_hull": 0.067841476111111,
"elements": "['In', 'Ni', 'Sm']",
"spacegroup.number": 25
}
} |
[
[
0,
0,
0
],
[
0.5,
0.837384,
0.5
],
[
0.837384,
0.162616,
0.5
],
[
0.5,
0.837384,
0.162616
],
[
0.837384,
0.5,
0.5
],
[
0.5,
0.5,
0.162616
],
[
0.5,
0.162616,
0.837384
],
[
0.162616,
0.5,
0.5... | [
90,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | [
[
4.654540005276033,
0,
2.6872999250000005
],
[
1.5515133350920112,
4.388342401379669,
2.6872999250000005
],
[
0,
0,
5.37459985
]
] | {
"object": {
"material_id": "mp-12570",
"formation_energy_per_atom": -0.2534662107692294,
"band_gap": 0,
"pretty_formula": "ThB12",
"e_above_hull": 0.0096971426923211,
"elements": "['B', 'Th']",
"spacegroup.number": 225
}
} |
[
[
0.6666666666666666,
0.3333333333333333,
0.631112
],
[
0.3333333333333333,
0.6666666666666666,
0.368888
],
[
0.6666666666666666,
0.3333333333333333,
0.180734
],
[
0.3333333333333333,
0.6666666666666666,
0.819266
]
] | [
40,
40,
17,
17
] | [
[
3.36166723,
0,
2.0584275065090248e-16
],
[
-1.680832846728816,
2.911289663811105,
2.0584275065090248e-16
],
[
0,
0,
9.615563
]
] | {
"object": {
"material_id": "mp-1067974",
"formation_energy_per_atom": -1.5314357775000005,
"band_gap": 0,
"pretty_formula": "ZrCl",
"e_above_hull": 0.0586195624999996,
"elements": "['Cl', 'Zr']",
"spacegroup.number": 164
}
} |
[
[
0.893966,
0.106034,
0.25
],
[
0.106034,
0.893966,
0.75
],
[
0.684527,
0.315473,
0.25
],
[
0.315473,
0.684527,
0.75
],
[
0.543795,
0.456205,
0.25
],
[
0.456205,
0.543795,
0.75
],
[
0.25268,
0.74732,
0.25
]... | [
66,
66,
26,
26,
32,
32,
32,
32
] | [
[
8.40548571,
0,
5.146875585015159e-16
],
[
-7.374583411969175,
4.033324871730928,
5.146875585015159e-16
],
[
0,
0,
4.323325
]
] | {
"object": {
"material_id": "mp-1080645",
"formation_energy_per_atom": -0.4564175287500003,
"band_gap": 0,
"pretty_formula": "DyFeGe2",
"e_above_hull": 0.0726368366874972,
"elements": "['Dy', 'Fe', 'Ge']",
"spacegroup.number": 63
}
} |
[
[
0.901193,
0.578698,
0.756018
],
[
0.578698,
0.901193,
0.756018
],
[
0.098807,
0.421302,
0.243982
],
[
0.421302,
0.098807,
0.243982
],
[
0.633135,
0.633135,
0.134355
],
[
0.366865,
0.366865,
0.865645
],
[
0,
0,
... | [
66,
66,
66,
66,
52,
52,
52,
16,
16,
16,
16
] | [
[
7.673024334746444,
0,
0.7782270406328287
],
[
-4.860629390571195,
5.9371360409819305,
0.7782270406328287
],
[
0,
0,
6.74164014
]
] | {
"object": {
"material_id": "mp-1095296",
"formation_energy_per_atom": -1.998105978409091,
"band_gap": 1.6716000000000002,
"pretty_formula": "Dy4Te3S4",
"e_above_hull": 0,
"elements": "['Dy', 'S', 'Te']",
"spacegroup.number": 12
}
} |
[
[
0.169692,
0.339383,
0.25
],
[
0.830308,
0.169692,
0.75
],
[
0.339383,
0.169692,
0.75
],
[
0.660617,
0.830308,
0.25
],
[
0.169692,
0.830308,
0.25
],
[
0.830308,
0.660617,
0.75
],
[
0.6666666666666666,
0.33333333... | [
61,
61,
61,
61,
61,
61,
21,
21
] | [
[
7.21859282,
0,
4.4201132956805326e-16
],
[
-3.609297231590683,
6.251484287350276,
4.4201132956805326e-16
],
[
0,
0,
5.71821
]
] | {
"object": {
"material_id": "mp-976797",
"formation_energy_per_atom": 0.041617280625001,
"band_gap": 0,
"pretty_formula": "Pm3Sc",
"e_above_hull": 0.041617280625001,
"elements": "['Pm', 'Sc']",
"spacegroup.number": 194
}
} |
[
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
]
] | [
3,
69,
69,
79
] | [
[
4.3607224840023315,
0,
2.5176643000000003
],
[
1.4535741613341107,
4.111328585747593,
2.5176643000000003
],
[
0,
0,
5.0353286
]
] | {
"object": {
"material_id": "mp-976260",
"formation_energy_per_atom": -0.4327229841666669,
"band_gap": 0,
"pretty_formula": "LiTm2Au",
"e_above_hull": 0.0641514722916669,
"elements": "['Li', 'Tm', 'Au']",
"spacegroup.number": 225
}
} |
[
[
0.998595,
0.001405,
0
],
[
0.665244,
0.334756,
0
],
[
0.111614,
0.888386,
0.5
],
[
0.332475,
0.667525,
0
],
[
0.449959,
0.550041,
0.5
],
[
0.775446,
0.224554,
0.5
]
] | [
3,
3,
3,
12,
12,
12
] | [
[
8.10771355,
0,
4.964542723705561e-16
],
[
-7.47643400073215,
3.136551233688024,
4.964542723705561e-16
],
[
0,
0,
5.036497
]
] | {
"object": {
"material_id": "mp-1094575",
"formation_energy_per_atom": -0.0354643550000002,
"band_gap": 0,
"pretty_formula": "LiMg",
"e_above_hull": 0.0245213766666665,
"elements": "['Li', 'Mg']",
"spacegroup.number": 38
}
} |
[
[
0.562071,
0.437929,
0.25
],
[
0.437929,
0.562071,
0.75
],
[
0.844355,
0.155645,
0.054154
],
[
0.155645,
0.844355,
0.945846
],
[
0.155645,
0.844355,
0.554154
],
[
0.844355,
0.155645,
0.445846
],
[
0.28555,
0.714... | [
58,
58,
13,
13,
13,
13,
28,
28
] | [
[
5.51597038,
0,
3.3775577350293045e-16
],
[
-3.955864273539366,
3.8440950927848037,
3.3775577350293045e-16
],
[
0,
0,
6.869756
]
] | {
"object": {
"material_id": "mp-1206482",
"formation_energy_per_atom": -0.523507606249999,
"band_gap": 0,
"pretty_formula": "CeAl2Ni",
"e_above_hull": 0.0393632215277781,
"elements": "['Al', 'Ce', 'Ni']",
"spacegroup.number": 63
}
} |
[
[
0,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
]
] | [
25,
25,
27,
32
] | [
[
3.5113110030861816,
0,
2.027256001479072
],
[
1.1704369990294272,
3.3104959967949883,
2.027255998424754
],
[
0,
0,
4.054513
]
] | {
"object": {
"material_id": "mp-22289",
"formation_energy_per_atom": -0.156239133965518,
"band_gap": 0,
"pretty_formula": "Mn2CoGe",
"e_above_hull": 0.0124102312500005,
"elements": "['Mn', 'Co', 'Ge']",
"spacegroup.number": 216
}
} |
[
[
0.6666666666666666,
0.3333333333333333,
0.25
],
[
0.3333333333333333,
0.6666666666666666,
0.75
],
[
0.164327,
0.328653,
0.25
],
[
0.164327,
0.835673,
0.25
],
[
0.671347,
0.835673,
0.25
],
[
0.328653,
0.164327,
0.75
],
... | [
71,
71,
12,
12,
12,
12,
12,
12
] | [
[
6.60003837,
0,
4.041357932035107e-16
],
[
-3.300019554110309,
5.715800681266087,
4.041357932035107e-16
],
[
0,
0,
5.167707
]
] | {
"object": {
"material_id": "mp-973684",
"formation_energy_per_atom": -0.0234127749999997,
"band_gap": 0,
"pretty_formula": "LuMg3",
"e_above_hull": 0.0124952985135138,
"elements": "['Lu', 'Mg']",
"spacegroup.number": 194
}
} |
[
[
0.202995,
0.405989,
0.598172
],
[
0.797006,
0.594012,
0.401828
],
[
0.797006,
0.594012,
0.098172
],
[
0.202995,
0.405989,
0.901828
],
[
0.898512,
0.797021,
0.75
],
[
0.101489,
0.20298,
0.25
],
[
0.696581,
0.393... | [
23,
23,
23,
23,
30,
30,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
3.695911,
0,
2.263092788041747e-16
],
[
-1.8479549984728083,
5.101673996049577,
3.322497192436494e-16
],
[
0,
0,
11.406736
]
] | {
"object": {
"material_id": "mp-1239365",
"formation_energy_per_atom": -2.27697722125,
"band_gap": 1.9746,
"pretty_formula": "V2ZnO5",
"e_above_hull": 0.0309535756250003,
"elements": "['O', 'V', 'Zn']",
"spacegroup.number": 63
}
} |
[
[
0.25,
0.89623,
0.20754
],
[
0.75,
0.101536,
0.796928
],
[
0.25,
0.695467,
0.609066
],
[
0.25,
0.549467,
0.901065
],
[
0.75,
0.446401,
0.107198
],
[
0.25,
0.254354,
0.491291
],
[
0.75,
0.751544,
0.496912
]... | [
60,
60,
26,
32,
32,
32,
32
] | [
[
4.259739,
0,
2.608337865776573e-16
],
[
-2.5535492072304905e-16,
4.170262330344342,
1.1162577585127802
],
[
0,
0,
8.34803766
]
] | {
"object": {
"material_id": "mp-1220434",
"formation_energy_per_atom": -0.5911742042857142,
"band_gap": 0,
"pretty_formula": "Nd2FeGe4",
"e_above_hull": 0.002924945952377,
"elements": "['Fe', 'Ge', 'Nd']",
"spacegroup.number": 38
}
} |
[
[
0.6666666666666666,
0.6666666666666666,
0.490227
],
[
0.3333333333333333,
0.3333333333333333,
0.009644
],
[
0.3333333333333333,
0.3333333333333333,
0.625746
],
[
0.6666666666666666,
0.6666666666666666,
0.122382
]
] | [
48,
48,
34,
16
] | [
[
4.297651909853838,
0,
0.000035444363455946574
],
[
2.148871046720388,
3.721902917025895,
-0.000002226266536393702
],
[
0,
0,
7.007873
]
] | {
"object": {
"material_id": "mp-1226934",
"formation_energy_per_atom": -0.8613946163671873,
"band_gap": 0.7074,
"pretty_formula": "Cd2SeS",
"e_above_hull": 0.0083276150000002,
"elements": "['Cd', 'S', 'Se']",
"spacegroup.number": 156
}
} |
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
30,
78
] | [
[
2.876179,
0,
1.7611517030624177e-16
],
[
-1.7611517030624177e-16,
2.876179,
1.7611517030624177e-16
],
[
0,
0,
3.546837
]
] | {
"object": {
"material_id": "mp-894",
"formation_energy_per_atom": -0.5653964449999997,
"band_gap": 0,
"pretty_formula": "ZnPt",
"e_above_hull": 0,
"elements": "['Zn', 'Pt']",
"spacegroup.number": 123
}
} |
[
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0.798677,
0.248729,
0.549949
],
[
0.235788,
0.745321,
0.009534
],
[
0.19878,
0.24872... | [
3,
3,
27,
27,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.377706296893811,
0,
-2.634219352859057
],
[
-1.8444353952071932,
4.823945085949126,
-3.0309154549875994
],
[
0,
0,
5.98822483
]
] | {
"object": {
"material_id": "mp-780098",
"formation_energy_per_atom": -1.8350569290476195,
"band_gap": 0.3744000000000005,
"pretty_formula": "LiCoSnO4",
"e_above_hull": 0.0692496435714256,
"elements": "['Co', 'Li', 'O', 'Sn']",
"spacegroup.number": 74
}
} |
[
[
0.992699,
0.002711,
0.000742
],
[
0.24615,
0.760563,
0.500681
],
[
0.739839,
0.243211,
0.499827
],
[
0.372967,
0.388552,
0.763443
],
[
0.612689,
0.615553,
0.237033
]
] | [
64,
26,
26,
32,
32
] | [
[
3.750221232021151,
0,
-1.3179244690929661
],
[
-0.4498841336269924,
3.7446656135527894,
-1.2874202105054662
],
[
0,
0,
6.03221652
]
] | {
"object": {
"material_id": "mp-637965",
"formation_energy_per_atom": -0.4481991260000001,
"band_gap": 0,
"pretty_formula": "Gd(FeGe)2",
"e_above_hull": 0,
"elements": "['Fe', 'Gd', 'Ge']",
"spacegroup.number": 139
}
} |
[
[
0.50865,
0.3245,
0.74849
],
[
0.50865,
0.3245,
0.25151
],
[
0.00865,
0.6755,
0.75151
],
[
0.00865,
0.6755,
0.24849
],
[
0.501715,
0.819497,
0.5
],
[
0.001715,
0.180503,
0
],
[
0.005955,
0.154072,
0.5
],
... | [
29,
29,
29,
29,
14,
14,
80,
80,
16,
16,
16,
16,
16,
16,
16,
16
] | [
[
6.314926,
0,
3.8667769563761993e-16
],
[
-3.987315266875876e-16,
6.51178,
3.987315266875876e-16
],
[
0,
0,
7.696113
]
] | {
"object": {
"material_id": "mp-1106310",
"formation_energy_per_atom": -0.6342351915625004,
"band_gap": 0.4010999999999995,
"pretty_formula": "Cu2SiHgS4",
"e_above_hull": 0,
"elements": "['Cu', 'Hg', 'S', 'Si']",
"spacegroup.number": 31
}
} |
[
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
]
] | [
3,
57,
57,
44
] | [
[
4.4662734523694825,
0,
2.5786041800000006
],
[
1.4887578174564944,
4.210842993071885,
2.5786041800000006
],
[
0,
0,
5.15720836
]
] | {
"object": {
"material_id": "mp-867905",
"formation_energy_per_atom": -0.1224646120833332,
"band_gap": 0,
"pretty_formula": "LiLa2Ru",
"e_above_hull": 0.0781109243452382,
"elements": "['La', 'Li', 'Ru']",
"spacegroup.number": 225
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.749086
],
[
0.5,
0,
0.749086
],
[
0,
0.5,
0.749086
],
[
0.5,
0.5,
0.250914
],
[
0.5,
0,
0.250914
],
[
0,
0.5,
0.250914
],
[
0.6666666666666666,
0.3333333333333333,
0... | [
65,
27,
27,
27,
27,
27,
27,
32,
32,
32,
32,
32,
32
] | [
[
5.098909,
0,
3.122181292996816e-16
],
[
-2.549455000872363,
4.415785002209568,
3.1221815930352813e-16
],
[
0,
0,
7.878338
]
] | {
"object": {
"material_id": "mp-1104200",
"formation_energy_per_atom": -0.3434069984615385,
"band_gap": 0,
"pretty_formula": "Tb(CoGe)6",
"e_above_hull": 0.0272597984615359,
"elements": "['Co', 'Ge', 'Tb']",
"spacegroup.number": 191
}
} |
[
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.875492,
0.875492,
0.373525
],
[
0.875492,
0.373525,
0.875492
],
[
0.875492,
0.875492,
0.875492
],
[
0.373525,
0.875492,
0.875492
]
] | [
65,
60,
27,
27,
27,
27
] | [
[
4.449528738604008,
0,
2.5689366150000006
],
[
1.4831762462013363,
4.195055925535092,
2.5689366150000006
],
[
0,
0,
5.13787323
]
] | {
"object": {
"material_id": "mp-1217492",
"formation_energy_per_atom": -0.0718545300000007,
"band_gap": 0,
"pretty_formula": "TbNdCo4",
"e_above_hull": 0.0570242462878773,
"elements": "['Co', 'Nd', 'Tb']",
"spacegroup.number": 216
}
} |
[
[
0.99194,
0.250006,
0.037492
],
[
0.508064,
0.249995,
0.537495
],
[
0.491923,
0.750009,
0.462515
],
[
0.008071,
0.749997,
0.962504
],
[
0.000007,
0.499996,
0.5
],
[
0.500006,
0.999998,
0.000004
],
[
0.499986,
0.... | [
57,
57,
57,
57,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.561332999999643,
0,
-0.000001991744490577362
],
[
-0.00002575150210501024,
7.879165999949349,
0.000011620219372382634
],
[
0,
0,
5.608065
]
] | {
"object": {
"material_id": "mp-19281",
"formation_energy_per_atom": -3.1966233445,
"band_gap": 2.3706000000000005,
"pretty_formula": "LaCrO3",
"e_above_hull": 0,
"elements": "['La', 'Cr', 'O']",
"spacegroup.number": 62
}
} |
[
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0.797555,
0.797555,
0.202445
],
[
0.797555,
0.202445,
0.797555
],
[
0.202445,
0.797555,
0.202445
],
[
0.202445,
0.202445,
0.797555
],
[
0.202... | [
55,
55,
25,
9,
9,
9,
9,
9,
9
] | [
[
5.603079192360282,
0,
3.2349392800000007
],
[
1.8676930641200942,
5.282633723257598,
3.2349392800000007
],
[
0,
0,
6.46987856
]
] | {
"object": {
"material_id": "mp-557912",
"formation_energy_per_atom": -2.913648065421456,
"band_gap": 3.4023000000000003,
"pretty_formula": "Cs2MnF6",
"e_above_hull": 0,
"elements": "['Cs', 'F', 'Mn']",
"spacegroup.number": 225
}
} |
[
[
0.666577,
0.333284,
0.56512
],
[
0.32706,
0.663547,
0.448085
],
[
0.32706,
0.663547,
0.051915
],
[
0.666577,
0.333284,
0.93488
],
[
0.67065,
0.835318,
0.75
],
[
0.835798,
0.6725,
0.25
],
[
0.835802,
0.163314,
... | [
69,
69,
69,
69,
13,
13,
13,
13,
26,
26,
26,
26
] | [
[
5.34470252,
0,
3.2726864167563965e-16
],
[
-2.655262810070987,
4.618781150224965,
3.2622278289967e-16
],
[
0,
0,
8.508553
]
] | {
"object": {
"material_id": "mp-1216664",
"formation_energy_per_atom": -0.3239456888888898,
"band_gap": 0,
"pretty_formula": "TmAlFe",
"e_above_hull": 0.0090486108333314,
"elements": "['Al', 'Fe', 'Tm']",
"spacegroup.number": 38
}
} |
[
[
0,
0,
0.800679
],
[
0.6666666666666666,
0.3333333333333333,
0.178032
],
[
0.3333333333333333,
0.6666666666666666,
0.07223
],
[
0.6666666666666666,
0.3333333333333333,
0.568259
]
] | [
71,
29,
34,
34
] | [
[
4.06504368,
0,
2.4891213655530884e-16
],
[
-2.0325215180380756,
3.520431280258164,
2.4891213655530884e-16
],
[
0,
0,
6.375557
]
] | {
"object": {
"material_id": "mp-677241",
"formation_energy_per_atom": -1.4184429136718748,
"band_gap": 1.1134999999999995,
"pretty_formula": "LuCuSe2",
"e_above_hull": 0.0148528390624997,
"elements": "['Cu', 'Lu', 'Se']",
"spacegroup.number": 156
}
} |
[
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
71,
71,
47,
80
] | [
[
4.422191209131382,
0,
2.5531532850000005
],
[
1.4740637363771276,
4.169281855573784,
2.5531532850000005
],
[
0,
0,
5.10630657
]
] | {
"object": {
"material_id": "mp-865446",
"formation_energy_per_atom": -0.4151211629166664,
"band_gap": 0,
"pretty_formula": "Lu2AgHg",
"e_above_hull": 0,
"elements": "['Lu', 'Ag', 'Hg']",
"spacegroup.number": 225
}
} |
[
[
0.370689,
0.629311,
0.25
],
[
0.629311,
0.370689,
0.75
],
[
0.103906,
0.896094,
0.25
],
[
0.896094,
0.103906,
0.75
],
[
0.69,
0.31,
0.25
],
[
0.31,
0.69,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
]... | [
37,
37,
3,
3,
17,
17,
17,
17
] | [
[
7.58950964,
0,
4.64723434386199e-16
],
[
-6.438165214040657,
4.018791516410095,
4.64723434386199e-16
],
[
0,
0,
7.318562
]
] | {
"object": {
"material_id": "mp-28243",
"formation_energy_per_atom": -2.1881131614583333,
"band_gap": 5.3916,
"pretty_formula": "RbLiCl2",
"e_above_hull": 0.0027842000000002,
"elements": "['Cl', 'Li', 'Rb']",
"spacegroup.number": 63
}
} |
[
[
0.00035,
0.00035,
0
],
[
0.754856,
0.254856,
0.5
],
[
0.254856,
0.754856,
0.5
],
[
0.606933,
0.606933,
0
],
[
0.383005,
0.383005,
0
]
] | [
20,
31,
31,
31,
78
] | [
[
3.9892262818035196,
0,
-4.898214552816414
],
[
-0.5047065382531516,
3.9571704079653247,
-4.898214552816414
],
[
0,
0,
6.3171538
]
] | {
"object": {
"material_id": "mp-1227072",
"formation_energy_per_atom": -0.6547718684999992,
"band_gap": 0,
"pretty_formula": "CaGa3Pt",
"e_above_hull": 0,
"elements": "['Ca', 'Ga', 'Pt']",
"spacegroup.number": 107
}
} |
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
]
] | [
25,
13,
26,
27
] | [
[
3.48526260812932,
0,
2.0122173050000005
],
[
1.1617542027097734,
3.2859370992322066,
2.0122173050000005
],
[
0,
0,
4.02443461
]
] | {
"object": {
"material_id": "mp-1221633",
"formation_energy_per_atom": -0.2546460532327588,
"band_gap": 0,
"pretty_formula": "MnAlFeCo",
"e_above_hull": 0.0510913655172418,
"elements": "['Al', 'Co', 'Fe', 'Mn']",
"spacegroup.number": 216
}
} |
[
[
0.60374,
0.061491,
0.667001
],
[
0.918587,
0.410286,
0.83591
],
[
0.410286,
0.918587,
0.33591
],
[
0.061491,
0.60374,
0.167001
],
[
0.021725,
0.976754,
0.751589
],
[
0.976754,
0.021725,
0.251589
],
[
0.654113,
... | [
15,
15,
15,
15,
15,
15,
7,
7,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8
] | [
[
5.808741853039047,
0,
4.084004906658856
],
[
3.807659876737482,
4.386708125500374,
4.084004906658856
],
[
0,
0,
8.64067673
]
] | {
"object": {
"material_id": "mp-1220011",
"formation_energy_per_atom": -1.4490764516666683,
"band_gap": 4.7263,
"pretty_formula": "PNO",
"e_above_hull": 0.0320218877777751,
"elements": "['N', 'O', 'P']",
"spacegroup.number": 9
}
} |
[
[
0.643022,
0.356978,
0.25
],
[
0.356978,
0.643022,
0.75
],
[
0.182195,
0.817805,
0.25
],
[
0.817805,
0.182195,
0.75
],
[
0.189078,
0.06947,
0.100842
],
[
0.93053,
0.810922,
0.399158
],
[
0.810922,
0.93053,
0... | [
19,
19,
15,
15,
1,
1,
1,
1,
8,
8,
8,
8
] | [
[
5.012386258931563,
0,
1.5812545971738752
],
[
-0.5275674045028426,
4.9845449784741716,
1.5812545971738752
],
[
0,
0,
7.28888936
]
] | {
"object": {
"material_id": "mp-642648",
"formation_energy_per_atom": -1.6268331202222228,
"band_gap": 5.1394,
"pretty_formula": "KP(HO)2",
"e_above_hull": 0,
"elements": "['H', 'K', 'O', 'P']",
"spacegroup.number": 15
}
} |
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | [
92,
92,
92,
32
] | [
[
4.296704,
0,
2.630972400241815e-16
],
[
-2.630972400241815e-16,
4.296704,
2.630972400241815e-16
],
[
0,
0,
4.296704
]
] | {
"object": {
"material_id": "mp-972422",
"formation_energy_per_atom": -0.1625740937500008,
"band_gap": 0,
"pretty_formula": "U3Ge",
"e_above_hull": 0,
"elements": "['Ge', 'U']",
"spacegroup.number": 221
}
} |
[
[
0.623124,
0.623124,
0.623124
],
[
0.376876,
0.376876,
0.376876
],
[
0.791401,
0.791401,
0.791401
],
[
0.208599,
0.208599,
0.208599
],
[
0,
0,
0
],
[
0.92109,
0.92109,
0.92109
],
[
0.07891,
0.07891,
0.07891
... | [
19,
19,
19,
19,
4,
15,
15
] | [
[
5.323089464131143,
0,
7.29189172987268
],
[
2.378391026498984,
4.762198816535602,
7.29189172987268
],
[
0,
0,
9.02812104
]
] | {
"object": {
"material_id": "mp-9872",
"formation_energy_per_atom": -0.3724857105238094,
"band_gap": 1.2316,
"pretty_formula": "K4BeP2",
"e_above_hull": 0,
"elements": "['K', 'Be', 'P']",
"spacegroup.number": 166
}
} |
[
[
0.73974,
0.239361,
0.505785
],
[
0.01026,
0.995146,
0.994215
],
[
0.254757,
0.754328,
0.505655
],
[
0.495243,
0.509983,
0.994345
],
[
0.875,
0.390769,
0.75
],
[
0.137826,
0.125804,
0.25012
],
[
0.612174,
0.6259... | [
30,
30,
14,
14,
33,
33,
33,
15
] | [
[
5.107204327390673,
0,
2.302039197061421
],
[
-1.0565769293160479,
4.997334695006143,
2.344075753580703
],
[
0,
0,
6.73706896
]
] | {
"object": {
"material_id": "mp-1215555",
"formation_energy_per_atom": -0.2211944035416664,
"band_gap": 1.1822999999999997,
"pretty_formula": "Zn2Si2As3P",
"e_above_hull": 0.0047620918749995,
"elements": "['As', 'P', 'Si', 'Zn']",
"spacegroup.number": 5
}
} |
[
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
]
] | [
12,
21,
21,
76
] | [
[
4.090674813947826,
0,
2.3617522050000006
],
[
1.3635582713159422,
3.8567252007620354,
2.3617522050000006
],
[
0,
0,
4.72350441
]
] | {
"object": {
"material_id": "mp-866081",
"formation_energy_per_atom": -0.2790165662500001,
"band_gap": 0,
"pretty_formula": "MgSc2Os",
"e_above_hull": 0.006196116785281,
"elements": "['Mg', 'Sc', 'Os']",
"spacegroup.number": 225
}
} |
[
[
0.372288,
0.627712,
0.25
],
[
0.627712,
0.372288,
0.75
],
[
0,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0.314595,
0.405809,
0.632328
],
[
0.405809,
0.314595,
0.132328
],
[
0.594191,
0.685405,
0.867672
],
[
0.68... | [
3,
3,
79,
79,
8,
8,
8,
8
] | [
[
5.394783227438483,
0,
2.265241199266512
],
[
3.852234697476525,
3.7767676532465586,
2.265241199266512
],
[
0,
0,
5.40146728
]
] | {
"object": {
"material_id": "mp-996961",
"formation_energy_per_atom": -1.2030509370833338,
"band_gap": 1.1961999999999997,
"pretty_formula": "LiAuO2",
"e_above_hull": 0.0340684074999995,
"elements": "['Li', 'Au', 'O']",
"spacegroup.number": 15
}
} |
[
[
0.493457,
0.506543,
0.691216
],
[
0.506543,
0.493457,
0.191216
],
[
0.105995,
0.894005,
0.935349
],
[
0.894005,
0.105995,
0.435349
],
[
0.28329,
0.71671,
0.436182
],
[
0.71671,
0.28329,
0.936182
]
] | [
47,
47,
47,
47,
16,
16
] | [
[
4.26464057,
0,
2.611339211782222e-16
],
[
-1.5857521160834036,
3.9588570847691553,
2.611339211782222e-16
],
[
0,
0,
7.589422
]
] | {
"object": {
"material_id": "mp-32669",
"formation_energy_per_atom": -0.2176135204861111,
"band_gap": 1.3544,
"pretty_formula": "Ag2S",
"e_above_hull": 0.0050671649999998,
"elements": "['Ag', 'S']",
"spacegroup.number": 36
}
} |
[
[
0.67048,
0.32952,
0
],
[
0.329672,
0.670328,
0.5
],
[
0.860551,
0.862625,
0.249511
],
[
0.860551,
0.862625,
0.750489
],
[
0.137375,
0.139449,
0.249511
],
[
0.137375,
0.139449,
0.750489
],
[
0.624227,
0.830586,
... | [
55,
19,
26,
26,
26,
26,
16,
16,
16,
16,
16,
16
] | [
[
7.34902065,
0,
4.499977307945151e-16
],
[
-1.5989372735575191,
7.172970382578955,
4.499977307945151e-16
],
[
0,
0,
5.181824
]
] | {
"object": {
"material_id": "mp-1225963",
"formation_energy_per_atom": -0.934181939140086,
"band_gap": 0.0106999999999999,
"pretty_formula": "CsK(Fe2S3)2",
"e_above_hull": 0.0064086695833305,
"elements": "['Cs', 'Fe', 'K', 'S']",
"spacegroup.number": 38
}
} |
[
[
0.250265,
0.249772,
0.266296
],
[
0.579931,
0.591232,
0.26191
],
[
0.750228,
0.749735,
0.733704
],
[
0.408768,
0.420069,
0.73809
],
[
0.931018,
0.907214,
0.26143
],
[
0.092786,
0.068982,
0.73857
],
[
0.246353,
... | [
59,
59,
59,
59,
92,
92,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | [
[
9.864391213440499,
0,
0.14710090789269703
],
[
7.869574921283473,
5.947773076547922,
0.14710090789269703
],
[
0,
0,
8.90381916
]
] | {
"object": {
"material_id": "mp-1220033",
"formation_energy_per_atom": -1.3842448818750004,
"band_gap": 0,
"pretty_formula": "Pr2UTe5",
"e_above_hull": 0.0451946464062489,
"elements": "['Pr', 'Te', 'U']",
"spacegroup.number": 5
}
} |
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
]
] | [
71,
12,
79,
79
] | [
[
4.195359886815003,
0,
2.4221921600000003
],
[
1.398453295605001,
3.9554232339798863,
2.4221921600000003
],
[
0,
0,
4.84438432
]
] | {
"object": {
"material_id": "mp-865861",
"formation_energy_per_atom": -0.7921068425,
"band_gap": 0,
"pretty_formula": "LuMgAu2",
"e_above_hull": 0,
"elements": "['Au', 'Lu', 'Mg']",
"spacegroup.number": 225
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.754151,
0.754151,
0.41597
],
[
0.41597,
0.754151,
0.754151
],
[
0.58403,
0.245849,
0.245849
],
[
0.245849,
0.245849,
0.58403
],
[
0.245849,
0.58403,
0.245849
],
[
0... | [
81,
51,
9,
9,
9,
9,
9,
9
] | [
[
5.274983165670595,
0,
-0.638621985208712
],
[
-0.7205998800505117,
5.225531859148824,
-0.638621985208712
],
[
0,
0,
5.31350053
]
] | {
"object": {
"material_id": "mp-8348",
"formation_energy_per_atom": -2.628910261041667,
"band_gap": 4.3934,
"pretty_formula": "TlSbF6",
"e_above_hull": 0,
"elements": "['Tl', 'Sb', 'F']",
"spacegroup.number": 166
}
} |
[
[
0.730938,
0.532834,
0.708225
],
[
0.274451,
0.035183,
0.796112
],
[
0.277116,
0.451282,
0.283067
],
[
0.722176,
0.95795,
0.212212
],
[
0.530925,
0.242004,
0.986741
],
[
0.445271,
0.763847,
0.522574
],
[
0.448932,
... | [
58,
40,
40,
40,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.261689060546457,
0,
0.8352873284413824
],
[
0.050622123932302227,
5.352798020443665,
0.03145656709809917
],
[
0,
0,
5.50218916
]
] | {
"object": {
"material_id": "mp-1226592",
"formation_energy_per_atom": -3.80081746125,
"band_gap": 2.136,
"pretty_formula": "CeZr3O8",
"e_above_hull": 0.0415110166666643,
"elements": "['Ce', 'O', 'Zr']",
"spacegroup.number": 1
}
} |
[
[
0.499936,
0.999936,
0.5
],
[
0.749936,
0.749936,
0
],
[
0.917764,
0.417764,
0.5
],
[
0.167764,
0.167764,
0
]
] | [
73,
73,
33,
33
] | [
[
3.338033419255324,
0,
-5.4132757482218485
],
[
-0.2683478791483903,
3.327229556826813,
-5.4132757482218485
],
[
0,
0,
6.35971866
]
] | {
"object": {
"material_id": "mp-1936",
"formation_energy_per_atom": -0.5357579875000003,
"band_gap": 0,
"pretty_formula": "TaAs",
"e_above_hull": 0,
"elements": "['Ta', 'As']",
"spacegroup.number": 109
}
} |
[
[
0.621606,
0.734666,
0.356272
],
[
0.378394,
0.265334,
0.643728
],
[
0.121606,
0.765334,
0.88694
],
[
0.878394,
0.234666,
0.11306
],
[
0.75,
0.25,
0.5
],
[
0.25,
0.75,
0.5
],
[
0.973253,
0.75,
0.223253
],
... | [
19,
19,
19,
19,
30,
30,
30,
30,
30,
30,
16,
16,
16,
16,
16,
16,
16,
16
] | [
[
8.794369902409747,
0,
-2.5141217722528966
],
[
-1.3779856245526068,
5.309145930678391,
-7.319554315080523
],
[
0,
0,
9.14667974
]
] | {
"object": {
"material_id": "mp-1147664",
"formation_energy_per_atom": -1.178432215944444,
"band_gap": 2.5684,
"pretty_formula": "K2Zn3S4",
"e_above_hull": 0,
"elements": "['K', 'S', 'Zn']",
"spacegroup.number": 72
}
} |
[
[
0,
0,
0
],
[
0.25,
0.75,
0.5
],
[
0.652579,
0.652579,
0
],
[
0.347421,
0.347421,
0
]
] | [
37,
25,
34,
34
] | [
[
3.898788672806078,
0,
-6.551203829352795
],
[
-0.2949556979190573,
3.8876154968651493,
-6.551203829352795
],
[
0,
0,
7.62357034
]
] | {
"object": {
"material_id": "mp-29744",
"formation_energy_per_atom": -0.9136949650296337,
"band_gap": 0,
"pretty_formula": "RbMnSe2",
"e_above_hull": 0.0242562940624999,
"elements": "['Mn', 'Rb', 'Se']",
"spacegroup.number": 119
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | [
12,
28
] | [
[
2.984872,
0,
1.8277069703322793e-16
],
[
-1.8277069703322793e-16,
2.984872,
1.8277069703322793e-16
],
[
0,
0,
3.160043
]
] | {
"object": {
"material_id": "mp-1018140",
"formation_energy_per_atom": -0.1511823799999998,
"band_gap": 0,
"pretty_formula": "MgNi",
"e_above_hull": 0.0456708557638885,
"elements": "['Mg', 'Ni']",
"spacegroup.number": 123
}
} |
[
[
0.621594,
0.621594,
0
],
[
0.878101,
0.378101,
0.5
],
[
0.291883,
0.791883,
0.5
],
[
0.040858,
0.040858,
0
],
[
0.209528,
0.209528,
0
],
[
0.458036,
0.958036,
0.5
]
] | [
57,
57,
13,
32,
32,
32
] | [
[
4.284459849270469,
0,
-6.881052374634893
],
[
-0.3301776552836779,
4.157033515367676,
-6.950937566295678
],
[
0,
0,
8.10589156
]
] | {
"object": {
"material_id": "mp-1223261",
"formation_energy_per_atom": -0.6829523425000001,
"band_gap": 0,
"pretty_formula": "La2AlGe3",
"e_above_hull": 0.0255039818181828,
"elements": "['Al', 'Ge', 'La']",
"spacegroup.number": 44
}
} |
[
[
0.5,
0.407608,
0.001266
],
[
0.5,
0.909882,
0.493915
],
[
0.5,
0.798247,
0.797127
],
[
0.5,
0.287978,
0.299042
],
[
0.5,
0.297376,
0.701871
],
[
0.5,
0.805033,
0.207043
],
[
0,
0.749599,
0.001403
],
[
... | [
58,
58,
58,
58,
58,
58,
49,
49,
49,
49,
49,
49,
46,
46,
46,
45,
45,
45
] | [
[
4.09667,
0,
2.5084869013314933e-16
],
[
-4.705575428794996e-16,
7.684787862216601,
0.0014552224554965102
],
[
0,
0,
13.13872024
]
] | {
"object": {
"material_id": "mp-1226938",
"formation_energy_per_atom": -0.7029573622222224,
"band_gap": 0,
"pretty_formula": "Ce2In2PdRh",
"e_above_hull": 0.0086096894444409,
"elements": "['Ce', 'In', 'Pd', 'Rh']",
"spacegroup.number": 6
}
} |
[
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | [
3,
3,
61,
82
] | [
[
4.282913219163754,
0,
2.4727411000000004
],
[
1.4276377397212514,
4.037969307338928,
2.4727411000000004
],
[
0,
0,
4.9454822
]
] | {
"object": {
"material_id": "mp-862948",
"formation_energy_per_atom": -0.3380302435416666,
"band_gap": 0,
"pretty_formula": "Li2PmPb",
"e_above_hull": 0,
"elements": "['Li', 'Pm', 'Pb']",
"spacegroup.number": 225
}
} |
[
[
0.657879,
0.342121,
0.5
],
[
0.342121,
0.657879,
0.5
],
[
0.157879,
0.157879,
0
],
[
0.842121,
0.842121,
0
],
[
0.112597,
0.887403,
0.5
],
[
0.887403,
0.112597,
0.5
],
[
0.612597,
0.612597,
0
],
[
0... | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
7,
7
] | [
[
8.698338,
0,
5.326195894800895e-16
],
[
-5.326195894800895e-16,
8.698338,
5.326195894800895e-16
],
[
0,
0,
2.98975
]
] | {
"object": {
"material_id": "mp-1188283",
"formation_energy_per_atom": -0.3700965405555571,
"band_gap": 0,
"pretty_formula": "V8N",
"e_above_hull": 0,
"elements": "['N', 'V']",
"spacegroup.number": 136
}
} |
[
[
0.140362,
0.859638,
0.5
],
[
0.857981,
0.142019,
0
],
[
0.418648,
0.581352,
0.5
],
[
0.583009,
0.416991,
0
]
] | [
72,
21,
14,
14
] | [
[
5.2843573,
0,
3.235735626497975e-16
],
[
-3.8843696444654903,
3.5827509736539502,
3.235735626497975e-16
],
[
0,
0,
3.710222
]
] | {
"object": {
"material_id": "mp-1224306",
"formation_energy_per_atom": -0.7799298987500007,
"band_gap": 0,
"pretty_formula": "HfScSi2",
"e_above_hull": 0.0119031024999989,
"elements": "['Hf', 'Sc', 'Si']",
"spacegroup.number": 38
}
} |
[
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0.452573,
0.236605,
0.752043
],
[
0.547427,
0.763395,
0.247957
],
[
0.952573,
0.763395,
0.747957
],
[
0.047427,
0.236605,
0.252043
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
... | [
3,
3,
57,
57,
57,
57,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.680319,
0,
3.478192240742947e-16
],
[
-2.8061314680624936e-16,
4.582760466146209,
3.2245079497441758
],
[
0,
0,
9.62973666
]
] | {
"object": {
"material_id": "mp-1210901",
"formation_energy_per_atom": -3.3508225361666675,
"band_gap": 0,
"pretty_formula": "LiLa2TiO6",
"e_above_hull": 0.0627550397499963,
"elements": "['La', 'Li', 'O', 'Ti']",
"spacegroup.number": 14
}
} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.