position listlengths 1 20 | node_class listlengths 1 20 | unitcell listlengths 3 3 | labels dict |
|---|---|---|---|
[
[
0,
0,
0
],
[
0.710024,
0.789976,
0.210024
],
[
0.289976,
0.210024,
0.789976
],
[
0.5,
0.77838,
0.77838
],
[
0.5,
0.22162,
0.22162
],
[
0.5,
0,
0.5
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
... | [
66,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
42,
42
] | [
[
4.358642511262136,
0,
-1.7064206212266368
],
[
2.1828935562561376,
5.9779496611635965,
-0.8440870990754765
],
[
0,
0,
6.41976553
]
] | {
"object": {
"material_id": "mp-1225767",
"formation_energy_per_atom": -0.0337919069230784,
"band_gap": 0,
"pretty_formula": "Dy(Co5Mo)2",
"e_above_hull": 0.0561213760139827,
"elements": "['Co', 'Dy', 'Mo']",
"spacegroup.number": 71
}
} |
[
[
0.632572,
0.632572,
0.632572
],
[
0.367428,
0.367428,
0.367428
],
[
0.840468,
0.840468,
0.840468
],
[
0.159532,
0.159532,
0.159532
],
[
0.812245,
0.034953,
0.439688
],
[
0.439688,
0.812245,
0.034953
],
[
0.034953,
... | [
48,
48,
32,
32,
8,
8,
8,
8,
8,
8
] | [
[
4.6648167662524616,
0,
3.619006320537139
],
[
1.7727507555063353,
4.3148430123889545,
3.619006320537139
],
[
0,
0,
5.90404356
]
] | {
"object": {
"material_id": "mp-8275",
"formation_energy_per_atom": -1.843590718,
"band_gap": 1.3882,
"pretty_formula": "CdGeO3",
"e_above_hull": 0.022097247625,
"elements": "['Cd', 'Ge', 'O']",
"spacegroup.number": 148
}
} |
[
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
]
] | [
11,
11,
11,
33
] | [
[
4.393355810780624,
0,
2.5365051600000004
],
[
1.4644519369268747,
4.142095581291069,
2.5365051600000004
],
[
0,
0,
5.07301032
]
] | {
"object": {
"material_id": "mp-8860",
"formation_energy_per_atom": -0.3698762861637932,
"band_gap": 0.1166,
"pretty_formula": "Na3As",
"e_above_hull": 0.0442272891666664,
"elements": "['Na', 'As']",
"spacegroup.number": 225
}
} |
[
[
0.714238,
0.285762,
0.5
],
[
0.285762,
0.714238,
0.5
],
[
0.742228,
0.742228,
0.025793
],
[
0.257772,
0.257772,
0.974207
],
[
0,
0,
0
],
[
0.445498,
0.445498,
0.326583
],
[
0.554502,
0.554502,
0.673417
],... | [
22,
22,
22,
22,
22,
52,
52,
52,
52,
52,
52,
52,
52
] | [
[
6.110296456336373,
0,
4.3524693609836085
],
[
1.0261242221737286,
6.023519889980044,
4.3524693609836085
],
[
0,
0,
9.23279485
]
] | {
"object": {
"material_id": "mp-1208221",
"formation_energy_per_atom": -0.9778741489743598,
"band_gap": 0,
"pretty_formula": "Ti5Te8",
"e_above_hull": 0,
"elements": "['Te', 'Ti']",
"spacegroup.number": 12
}
} |
[
[
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
]
] | [
39,
39,
78,
78,
78,
78
] | [
[
4.719567835007016,
0,
2.7248437600000006
],
[
1.5731892783356722,
4.449651227204498,
2.7248437600000006
],
[
0,
0,
5.44968752
]
] | {
"object": {
"material_id": "mp-2674",
"formation_energy_per_atom": -1.084260490555555,
"band_gap": 0,
"pretty_formula": "YPt2",
"e_above_hull": 0,
"elements": "['Y', 'Pt']",
"spacegroup.number": 227
}
} |
[
[
0.353507,
0.353507,
0
],
[
0.646493,
0.646493,
0
],
[
0.853507,
0.146493,
0.5
],
[
0.146493,
0.853507,
0.5
],
[
0.643314,
0.028084,
0
],
[
0.356686,
0.971916,
0
],
[
0.528084,
0.856686,
0.5
],
[
0.1... | [
38,
38,
38,
38,
81,
81,
81,
81,
81,
81,
81,
81,
80,
80,
80,
80,
80,
80,
80,
80
] | [
[
10.946892,
0,
6.703038124205884e-16
],
[
-6.703038124205884e-16,
10.946892,
6.703038124205884e-16
],
[
0,
0,
5.031293
]
] | {
"object": {
"material_id": "mp-1208923",
"formation_energy_per_atom": -0.2689110471666668,
"band_gap": 0,
"pretty_formula": "Sr(TlHg)2",
"e_above_hull": 0.0367146248333318,
"elements": "['Hg', 'Sr', 'Tl']",
"spacegroup.number": 136
}
} |
[
[
0.000607,
0.999393,
0
],
[
0.33373,
0.66627,
0
],
[
0.665408,
0.334592,
0
],
[
0.445387,
0.554613,
0.5
],
[
0.110808,
0.889192,
0.5
],
[
0.777398,
0.222602,
0.5
]
] | [
12,
12,
12,
12,
12,
49
] | [
[
8.4937992,
0,
5.200952001440175e-16
],
[
-7.884101456477295,
3.1599951066248866,
5.200952001440175e-16
],
[
0,
0,
5.17881
]
] | {
"object": {
"material_id": "mp-1185830",
"formation_energy_per_atom": -0.0304672866666667,
"band_gap": 0,
"pretty_formula": "Mg5In",
"e_above_hull": 0.0339391728767124,
"elements": "['In', 'Mg']",
"spacegroup.number": 38
}
} |
[
[
0,
0,
0
],
[
0.857216,
0.857216,
0.857216
],
[
0.142784,
0.142784,
0.142784
],
[
0.54833,
0.54833,
0.54833
],
[
0.45167,
0.45167,
0.45167
],
[
0.757318,
0.757318,
0.757318
],
[
0.242682,
0.242682,
0.242682
... | [
19,
29,
29,
29,
29,
51,
51
] | [
[
4.197166894126515,
0,
8.37915702919579
],
[
1.981254720401143,
3.7001134671844604,
8.37915702919579
],
[
0,
0,
9.37157889
]
] | {
"object": {
"material_id": "mp-1078005",
"formation_energy_per_atom": -0.1908533975714285,
"band_gap": 0,
"pretty_formula": "K(Cu2Sb)2",
"e_above_hull": 0,
"elements": "['Cu', 'K', 'Sb']",
"spacegroup.number": 166
}
} |
[
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.74234255,
0.25765745,
0.25765745
],
[
0.25765745,
0.74234255,
0.74234255
],
[
0.74234255,
0.25765745,
0.74234255
],
[
0.... | [
38,
63,
23,
74,
8,
8,
8,
8,
8,
8
] | [
[
4.940083372617659,
0,
2.8521584650000005
],
[
1.6466944575392197,
4.657555269873142,
2.8521584650000005
],
[
0,
0,
5.70431693
]
] | {
"object": {
"material_id": "mp-1516972",
"formation_energy_per_atom": -2.759601185166667,
"band_gap": 0.4069000000000002,
"pretty_formula": "SrEuVWO6",
"e_above_hull": 0.0453003502500024,
"elements": "['Eu', 'O', 'Sr', 'V', 'W']",
"spacegroup.number": 216
}
} |
[
[
0.3333333333333333,
0.6666666666666666,
0.718643
],
[
0.6666666666666666,
0.3333333333333333,
0.281357
],
[
0,
0,
0
],
[
0.6666666666666666,
0.3333333333333333,
0.630227
],
[
0.3333333333333333,
0.6666666666666666,
0.369773
]
] | [
64,
64,
16,
8,
8
] | [
[
3.86870405,
0,
2.368898015840451e-16
],
[
-1.934352073534616,
3.350395959002269,
2.368898015840451e-16
],
[
0,
0,
6.695023
]
] | {
"object": {
"material_id": "mp-4805",
"formation_energy_per_atom": -3.531181794625001,
"band_gap": 2.0423,
"pretty_formula": "Gd2SO2",
"e_above_hull": 0,
"elements": "['Gd', 'O', 'S']",
"spacegroup.number": 164
}
} |
[
[
0,
0,
0
],
[
0.6666666666666666,
0.3333333333333333,
0.353317
],
[
0.3333333333333333,
0.6666666666666666,
0.646683
],
[
0.6666666666666666,
0.3333333333333333,
0.741368
],
[
0.3333333333333333,
0.6666666666666666,
0.258632
]
] | [
39,
13,
13,
32,
32
] | [
[
4.29085574,
0,
2.6273913737970237e-16
],
[
-2.1454276099263856,
3.715990224967835,
2.6273913737970237e-16
],
[
0,
0,
6.621461
]
] | {
"object": {
"material_id": "mp-10521",
"formation_energy_per_atom": -0.418217383333333,
"band_gap": 0,
"pretty_formula": "Y(AlGe)2",
"e_above_hull": 0,
"elements": "['Y', 'Al', 'Ge']",
"spacegroup.number": 164
}
} |
[
[
0,
0,
0
]
] | [
70
] | [
[
3.513357029188826,
0,
-1.2421592897246327
],
[
-1.7566785140102708,
3.0426564401794036,
-1.2421592897246327
],
[
0,
0,
3.72647787
]
] | {
"object": {
"material_id": "mp-71",
"formation_energy_per_atom": 0.0171930000000002,
"band_gap": 0,
"pretty_formula": "Yb",
"e_above_hull": 0.0171930000000002,
"elements": "['Yb']",
"spacegroup.number": 229
}
} |
[
[
0.25,
0.022155,
0.594598
],
[
0.25,
0.173152,
0.99986
],
[
0.75,
0.210048,
0.79127
],
[
0.25,
0.289952,
0.29127
],
[
0.75,
0.326848,
0.49986
],
[
0.75,
0.477845,
0.094598
],
[
0.25,
0.522155,
0.905402
],
... | [
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
17,
17,
17,
17,
8,
8,
8,
8
] | [
[
4.355994,
0,
2.6672770546025376e-16
],
[
-5.5536966937083e-16,
9.069875,
5.5536966937083e-16
],
[
0,
0,
15.941752
]
] | {
"object": {
"material_id": "mp-755428",
"formation_energy_per_atom": -1.5942042875000006,
"band_gap": 1.2271999999999998,
"pretty_formula": "Rb3ClO",
"e_above_hull": 0,
"elements": "['Cl', 'O', 'Rb']",
"spacegroup.number": 62
}
} |
[
[
0.601851,
0.398149,
0.75
],
[
0.398149,
0.601851,
0.25
],
[
0.194831,
0.805169,
0.75
],
[
0.805169,
0.194831,
0.25
],
[
0.714591,
0.915285,
0.75
],
[
0.915285,
0.714591,
0.25
],
[
0.285409,
0.084715,
0.25
... | [
55,
55,
55,
55,
83,
83,
83,
83,
46,
46
] | [
[
8.58962228,
0,
5.259626715543396e-16
],
[
-4.801718421016991,
7.122156353123575,
5.259626715543396e-16
],
[
0,
0,
7.170074
]
] | {
"object": {
"material_id": "mp-1080693",
"formation_energy_per_atom": -0.3840957411724133,
"band_gap": 0.8429000000000002,
"pretty_formula": "Cs2Bi2Pd",
"e_above_hull": 0,
"elements": "['Bi', 'Cs', 'Pd']",
"spacegroup.number": 63
}
} |
[
[
0.628301,
0.371699,
0.75
],
[
0.371699,
0.628301,
0.25
],
[
0.108016,
0.891984,
0.75
],
[
0.891984,
0.108016,
0.25
],
[
0.949934,
0.370117,
0.34125
],
[
0.629883,
0.050066,
0.15875
],
[
0.050066,
0.629883,
... | [
66,
66,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
6.170737456896519,
0,
2.3812336565316206
],
[
-3.863225127712991,
4.811807599494462,
2.3812336565316206
],
[
0,
0,
5.1467575
]
] | {
"object": {
"material_id": "mp-556639",
"formation_energy_per_atom": -3.571248011666667,
"band_gap": 3.5081,
"pretty_formula": "DyNbO4",
"e_above_hull": 0,
"elements": "['Dy', 'Nb', 'O']",
"spacegroup.number": 15
}
} |
[
[
0,
0.346636,
0
],
[
0.653364,
0.653364,
0
],
[
0.346636,
0,
0
],
[
0.6666666666666666,
0.3333333333333333,
0.5
],
[
0.3333333333333333,
0.6666666666666666,
0.5
],
[
0,
0,
0.5
]
] | [
12,
12,
12,
12,
12,
83
] | [
[
5.81842177,
0,
3.5627557983598887e-16
],
[
-2.9092106581008292,
5.038901193752708,
3.5627557983598887e-16
],
[
0,
0,
5.055779
]
] | {
"object": {
"material_id": "mp-1094983",
"formation_energy_per_atom": -0.0201085116666665,
"band_gap": 0,
"pretty_formula": "Mg5Bi",
"e_above_hull": 0.0762158747740109,
"elements": "['Bi', 'Mg']",
"spacegroup.number": 189
}
} |
[
[
0,
0,
0
],
[
0.308342,
0.308342,
0
],
[
0.691658,
0.691658,
0
],
[
0.5,
0,
0.5
],
[
0.971444,
0.342018,
0.629425
],
[
0.028556,
0.657982,
0.370575
],
[
0.712593,
0.342018,
0.370575
],
[
0.287407,
... | [
66,
66,
66,
31,
31,
31,
31,
31,
31,
31,
31,
31,
78,
78
] | [
[
7.873892241289343,
0,
-2.285042655236169
],
[
-0.8286980879501477,
4.023495278152566,
-7.095374844882902
],
[
0,
0,
8.19875594
]
] | {
"object": {
"material_id": "mp-1104450",
"formation_energy_per_atom": -0.6766284898214282,
"band_gap": 0,
"pretty_formula": "Dy3Ga9Pt2",
"e_above_hull": 0.0172996776530602,
"elements": "['Dy', 'Ga', 'Pt']",
"spacegroup.number": 71
}
} |
[
[
0.75,
0.25,
0.5
],
[
0.25,
0.75,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | [
4,
4,
4,
44
] | [
[
2.962527173379335,
0,
-3.2208550730057426
],
[
-0.45051057788747256,
2.9280723133526685,
-3.2208550730057426
],
[
0,
0,
4.37612553
]
] | {
"object": {
"material_id": "mp-865562",
"formation_energy_per_atom": -0.3344333850000005,
"band_gap": 0,
"pretty_formula": "Be3Ru",
"e_above_hull": 0,
"elements": "['Be', 'Ru']",
"spacegroup.number": 139
}
} |
[
[
0.971234,
0.917696,
0.182622
],
[
0.788612,
0.582304,
0.817378
],
[
0.028766,
0.082304,
0.817378
],
[
0.211388,
0.417696,
0.182622
],
[
0.653714,
0.818112,
0.440885
],
[
0.212829,
0.681888,
0.559115
],
[
0.346286,
... | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
77,
77,
77,
77
] | [
[
6.036219776037991,
0,
-2.4749704238862864
],
[
-0.32161032591651983,
7.154916877761794,
-0.7843772962858303
],
[
0,
0,
8.59837099
]
] | {
"object": {
"material_id": "mp-1103978",
"formation_energy_per_atom": -0.6410930942857139,
"band_gap": 0,
"pretty_formula": "Tb5Ir2",
"e_above_hull": 0,
"elements": "['Ir', 'Tb']",
"spacegroup.number": 15
}
} |
[
[
0,
0,
0
],
[
0.6666666666666666,
0.3333333333333333,
0.374715
],
[
0.3333333333333333,
0.6666666666666666,
0.625285
],
[
0.6666666666666666,
0.3333333333333333,
0.743559
],
[
0.3333333333333333,
0.6666666666666666,
0.256441
]
] | [
56,
47,
47,
16,
16
] | [
[
4.42511971,
0,
2.709604344347682e-16
],
[
-2.2125595653850816,
3.832266250856464,
2.709604344347682e-16
],
[
0,
0,
7.280965
]
] | {
"object": {
"material_id": "mp-8579",
"formation_energy_per_atom": -1.0682536759166663,
"band_gap": 0.8761000000000001,
"pretty_formula": "Ba(AgS)2",
"e_above_hull": 0.0000010614999963465266,
"elements": "['Ba', 'Ag', 'S']",
"spacegroup.number": 164
}
} |
[
[
0.511111,
0.549436,
0.75149
],
[
0.488887,
0.450557,
0.248515
],
[
0.989082,
0.049375,
0.748494
],
[
0.010916,
0.950622,
0.251508
],
[
0.999998,
0.500005,
0.999989
],
[
0.000015,
0.5,
0.499995
],
[
0.499989,
0.... | [
20,
20,
20,
20,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.3698633801560485,
0,
0.10976243985197191
],
[
-0.0004795130339093031,
5.502776988948168,
0.00004188469207009817
],
[
0,
0,
7.66960104
]
] | {
"object": {
"material_id": "mp-1275341",
"formation_energy_per_atom": -2.2239011655000005,
"band_gap": 0.0607000000000002,
"pretty_formula": "CaFeO3",
"e_above_hull": 0.004620416999999,
"elements": "['Ca', 'Fe', 'O']",
"spacegroup.number": 14
}
} |
[
[
0,
0,
0
],
[
0.75,
0.25,
0.5
],
[
0.25,
0.75,
0.5
],
[
0.383025,
0.383025,
0
],
[
0.616975,
0.616975,
0
]
] | [
38,
13,
13,
31,
31
] | [
[
4.141525067701992,
0,
-4.828228891183306
],
[
-0.5673749728681903,
4.102476755152527,
-4.828228891183306
],
[
0,
0,
6.36113387
]
] | {
"object": {
"material_id": "mp-1207102",
"formation_energy_per_atom": -0.3745979423333331,
"band_gap": 0,
"pretty_formula": "Sr(AlGa)2",
"e_above_hull": 0,
"elements": "['Al', 'Ga', 'Sr']",
"spacegroup.number": 139
}
} |
[
[
0.75,
0.654037,
0.695567
],
[
0.25,
0.345963,
0.304433
],
[
0.75,
0.93545,
0.157886
],
[
0.25,
0.06455,
0.842114
],
[
0.011184,
0.173244,
0.670351
],
[
0.511184,
0.826756,
0.329649
],
[
0.988816,
0.826756,
... | [
38,
38,
34,
34,
8,
8,
8,
8,
8,
8
] | [
[
5.595086,
0,
3.426002080427084e-16
],
[
-2.6143774301663006e-16,
4.269602357163767,
1.399379719054698
],
[
0,
0,
6.74076438
]
] | {
"object": {
"material_id": "mp-3395",
"formation_energy_per_atom": -2.316244390802084,
"band_gap": 3.7241,
"pretty_formula": "SrSeO3",
"e_above_hull": 0,
"elements": "['O', 'Se', 'Sr']",
"spacegroup.number": 11
}
} |
[
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.462339,
0.117487,
0.749178
],
[
0.537661,
0.617487,
0.750822
],
[
0.462339,
0.382513,
0.249178
],
[
0.537661,
0.882513,
0.250822
],
[
0.321517,
0.373907,
0.531265
],
[
... | [
29,
29,
29,
29,
29,
29,
8,
8,
8,
8,
9,
9,
9,
9
] | [
[
5.0255708424197145,
0,
-2.447894294006998
],
[
-3.741098803260501e-16,
6.109678,
3.741098803260501e-16
],
[
0,
0,
5.29879322
]
] | {
"object": {
"material_id": "mp-760179",
"formation_energy_per_atom": -1.2780764085714285,
"band_gap": 0,
"pretty_formula": "Cu3(OF)2",
"e_above_hull": 0.0376377421428539,
"elements": "['Cu', 'F', 'O']",
"spacegroup.number": 14
}
} |
[
[
0.262794,
0.25,
0.512794
],
[
0.237206,
0.75,
0.987206
],
[
0.75,
0.744392,
0.994392
],
[
0.25,
0.755608,
0.505608
],
[
0.874681,
0.124681,
0.75
],
[
0.625319,
0.375319,
0.25
],
[
0.500449,
0.510891,
0.9946... | [
22,
22,
24,
24,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
[
6.150222502538744,
0,
-3.462392234124737
],
[
-2.005474081721843,
5.712568397212586,
-3.627400285103806
],
[
0,
0,
7.05786064
]
] | {
"object": {
"material_id": "mp-1238853",
"formation_energy_per_atom": -1.1862737079761905,
"band_gap": 0,
"pretty_formula": "TiCrCuS4",
"e_above_hull": 0.0006441014285716,
"elements": "['Cr', 'Cu', 'S', 'Ti']",
"spacegroup.number": 24
}
} |
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
28,
77
] | [
[
2.5530037068361944,
0,
3.6426959834622696
],
[
1.1494084042129744,
2.2796245847603793,
3.6426959834622696
],
[
0,
0,
4.44826546
]
] | {
"object": {
"material_id": "mp-1220071",
"formation_energy_per_atom": 0.0124989500000003,
"band_gap": 0,
"pretty_formula": "NiIr",
"e_above_hull": 0.01690213,
"elements": "['Ir', 'Ni']",
"spacegroup.number": 166
}
} |
[
[
0,
0,
0
],
[
0.375319,
0.375319,
0
],
[
0.624681,
0.624681,
0
],
[
0.25,
0.75,
0.5
],
[
0.75,
0.25,
0.5
]
] | [
20,
32,
32,
77,
77
] | [
[
3.933017732095371,
0,
-4.553763207710838
],
[
-0.5444493960327034,
3.89515125972487,
-4.553763207710838
],
[
0,
0,
6.01709131
]
] | {
"object": {
"material_id": "mp-16259",
"formation_energy_per_atom": -0.6665676379999994,
"band_gap": 0,
"pretty_formula": "Ca(GeIr)2",
"e_above_hull": 0,
"elements": "['Ca', 'Ge', 'Ir']",
"spacegroup.number": 139
}
} |
[
[
0.252253,
0.806418,
0.193582
],
[
0.252253,
0.193582,
0.806418
],
[
0.554165,
0.193582,
0.193582
],
[
0.941329,
0.806418,
0.806418
],
[
0.8853,
0.5,
0.229401
],
[
0.6147,
0.5,
0.770599
],
[
0.8853,
0.229401,
... | [
37,
37,
37,
37,
29,
29,
29,
29,
8,
8,
8,
8
] | [
[
5.427170727421549,
0,
2.3536273131104797
],
[
2.713584904950518,
6.820259863713346,
1.1768134574551712
],
[
0,
0,
7.43400145
]
] | {
"object": {
"material_id": "mp-1103118",
"formation_energy_per_atom": -1.1882715016666665,
"band_gap": 1.0794,
"pretty_formula": "RbCuO",
"e_above_hull": 0.0006273191666661,
"elements": "['Cu', 'O', 'Rb']",
"spacegroup.number": 119
}
} |
[
[
0.039657,
0.261819,
0.074339
],
[
0.039217,
0.23126,
0.422697
],
[
0.962353,
0.731492,
0.922321
],
[
0.96132,
0.758453,
0.572409
],
[
0.471853,
0.245298,
0.748091
],
[
0.528455,
0.746737,
0.248191
],
[
0.539911,
... | [
3,
3,
3,
3,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9
] | [
[
3.23973133143998,
0,
0.009749082117506946
],
[
0.009153599692604809,
5.180593397490441,
0.6514800207449049
],
[
0,
0,
9.80223415
]
] | {
"object": {
"material_id": "mp-777846",
"formation_energy_per_atom": -3.048594259228244,
"band_gap": 3.8238,
"pretty_formula": "Li2MnF4",
"e_above_hull": 0.0326560599999998,
"elements": "['F', 'Li', 'Mn']",
"spacegroup.number": 7
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
]
] | [
69,
12,
48,
48
] | [
[
4.39181386120944,
0,
2.5356149150000005
],
[
1.46393795373648,
4.140641817293693,
2.5356149150000005
],
[
0,
0,
5.07122983
]
] | {
"object": {
"material_id": "mp-865227",
"formation_energy_per_atom": -0.2775056091666665,
"band_gap": 0,
"pretty_formula": "TmMgCd2",
"e_above_hull": 0,
"elements": "['Cd', 'Mg', 'Tm']",
"spacegroup.number": 225
}
} |
[
[
0.75,
0.736883,
0.736883
],
[
0.75,
0.263419,
0.000161
],
[
0.75,
0.000161,
0.263419
],
[
0.25,
0.263117,
0.263117
],
[
0.25,
0.736581,
0.999839
],
[
0.25,
0.999839,
0.736581
],
[
0,
0.6666666666666666,
0.3... | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
29,
29,
82,
82,
82,
82,
82,
82
] | [
[
6.587926,
0,
4.0339412444598134e-16
],
[
-5.10288899073783e-16,
8.333650150052504,
-4.792741324514718
],
[
0,
0,
9.61353703
]
] | {
"object": {
"material_id": "mp-1189550",
"formation_energy_per_atom": -0.3369386638888885,
"band_gap": 0,
"pretty_formula": "Ce5CuPb3",
"e_above_hull": 0,
"elements": "['Ce', 'Cu', 'Pb']",
"spacegroup.number": 193
}
} |
[
[
0.832047,
0.167953,
0
],
[
0.165434,
0.834566,
0.5
],
[
0.42929,
0.57071,
0
],
[
0.575008,
0.424992,
0.5
],
[
0.701921,
0.298079,
0
],
[
0.291768,
0.708232,
0.5
],
[
0.074983,
0.925017,
0
],
[
0.929... | [
62,
92,
52,
52,
52,
52,
52,
52
] | [
[
12.97490403,
0,
7.944837344791797e-16
],
[
-12.238807354473467,
4.308100408276995,
7.944837344791797e-16
],
[
0,
0,
4.393234
]
] | {
"object": {
"material_id": "mp-1219038",
"formation_energy_per_atom": -1.0678839618749991,
"band_gap": 0,
"pretty_formula": "SmUTe6",
"e_above_hull": 0.0022854950000006,
"elements": "['Sm', 'Te', 'U']",
"spacegroup.number": 38
}
} |
[
[
0.25,
0.75,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.5
],
[
0,
0,
0
],
[
0.526196,
0.026196,
0.5
],
[
0.239455,
0.239455,
0
],
[
0.973804,
0.473804,
0.5
],
[
0.760545,
0.760545,
0
]
] | [
3,
3,
25,
28,
8,
8,
8,
8
] | [
[
3.7294946671310396,
0,
-3.589807230352871
],
[
-0.6750244819813727,
3.667897547762838,
-3.589807230352871
],
[
0,
0,
5.17647046
]
] | {
"object": {
"material_id": "mp-1177894",
"formation_energy_per_atom": -1.8643608443247128,
"band_gap": 0,
"pretty_formula": "Li2MnNiO4",
"e_above_hull": 0.0752450281249998,
"elements": "['Li', 'Mn', 'Ni', 'O']",
"spacegroup.number": 119
}
} |
[
[
0.056559,
0.5,
0.75
],
[
0.943441,
0.5,
0.25
],
[
0.749934,
0.923989,
0.930342
],
[
0.250066,
0.923989,
0.430342
],
[
0.749934,
0.076011,
0.569658
],
[
0.250066,
0.076011,
0.069658
],
[
0.597319,
0,
0.75
... | [
3,
3,
26,
26,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
[
5.184604,
0,
3.1746543467232823e-16
],
[
-3.3781338131191374e-16,
5.516911186917119,
0.856355924899078
],
[
0,
0,
10.10663785
]
] | {
"object": {
"material_id": "mp-777151",
"formation_energy_per_atom": -2.6826642305833337,
"band_gap": 3.6264,
"pretty_formula": "LiFe2F7",
"e_above_hull": 0.0715264076111088,
"elements": "['F', 'Fe', 'Li']",
"spacegroup.number": 13
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.239854
],
[
0.5,
0,
0.760146
],
[
0,
0.5,
0.239854
],
[
0,
0.5,
0.760146
],
[
0,
0,
0.5
]
] | [
13,
28,
28,
28,
28,
28,
28,
46
] | [
[
3.593561,
0,
2.2004214880953807e-16
],
[
-2.2004214880953807e-16,
3.593561,
2.2004214880953807e-16
],
[
0,
0,
7.232809
]
] | {
"object": {
"material_id": "mp-1228861",
"formation_energy_per_atom": -0.1847729387500001,
"band_gap": 0,
"pretty_formula": "AlNi6Pd",
"e_above_hull": 0.0795935895312496,
"elements": "['Al', 'Ni', 'Pd']",
"spacegroup.number": 123
}
} |
[
[
0.472984,
0,
0.3333333333333333
],
[
0,
0.472984,
0.6666666666666666
],
[
0.527016,
0.527016,
0
],
[
0.473602,
0,
0.833333
],
[
0,
0.473602,
0.166667
],
[
0.526398,
0.526398,
0.5
],
[
0.246554,
0.417563,
0.... | [
13,
13,
13,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.05499158,
0,
3.095289629081911e-16
],
[
-2.527495367473863,
4.37775136814199,
3.095289629081911e-16
],
[
0,
0,
11.162232
]
] | {
"object": {
"material_id": "mp-5331",
"formation_energy_per_atom": -3.1115950250000006,
"band_gap": 5.6178,
"pretty_formula": "AlPO4",
"e_above_hull": 0.0092055738889031,
"elements": "['Al', 'O', 'P']",
"spacegroup.number": 152
}
} |
[
[
0.856945,
0.143055,
0.5
],
[
0.362887,
0.637113,
0
],
[
0.639152,
0.360848,
0
],
[
0.136921,
0.863079,
0.5
],
[
0.497427,
0.502573,
0.5
],
[
0.996525,
0.003475,
0
],
[
0.179264,
0.820736,
0
],
[
0.6... | [
38,
60,
60,
60,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
6.82398597,
0,
4.178486287793473e-16
],
[
-4.714604186164916,
4.933486787917151,
4.178486287793473e-16
],
[
0,
0,
5.396205
]
] | {
"object": {
"material_id": "mp-1218171",
"formation_energy_per_atom": -2.8160531569047627,
"band_gap": 0.6220999999999997,
"pretty_formula": "SrNd3(NiO4)2",
"e_above_hull": 0.0231363423214281,
"elements": "['Nd', 'Ni', 'O', 'Sr']",
"spacegroup.number": 38
}
} |
[
[
0.887766,
0.887766,
0
],
[
0.112234,
0.112234,
0
],
[
0.25,
0.75,
0.5
],
[
0.75,
0.25,
0.5
],
[
0.674367,
0.674367,
0
],
[
0.325633,
0.325633,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
]
] | [
56,
56,
48,
48,
51,
51,
51,
51
] | [
[
4.538209154046088,
0,
-12.003598053191476
],
[
-0.15152175856843736,
4.535678943945221,
-12.003598053191476
],
[
0,
0,
12.83283712
]
] | {
"object": {
"material_id": "mp-30040",
"formation_energy_per_atom": -0.6901022437500002,
"band_gap": 0.0061999999999997,
"pretty_formula": "BaCdSb2",
"e_above_hull": 0.0151081041666674,
"elements": "['Ba', 'Cd', 'Sb']",
"spacegroup.number": 139
}
} |
[
[
0.397293,
0.397293,
0.5
],
[
0.602707,
0,
0.5
],
[
0,
0.602707,
0.5
],
[
0.736282,
0.736282,
0
],
[
0.263718,
0,
0
],
[
0,
0.263718,
0
],
[
0.6666666666666666,
0.3333333333333333,
0
],
[
0.333333333... | [
40,
40,
40,
31,
31,
31,
78,
78,
78
] | [
[
7.19904488,
0,
4.4081436346050704e-16
],
[
-3.599523317036977,
6.234555242706679,
4.4081436346050704e-16
],
[
0,
0,
3.613654
]
] | {
"object": {
"material_id": "mp-1080495",
"formation_energy_per_atom": -0.9664587469444448,
"band_gap": 0,
"pretty_formula": "ZrGaPt",
"e_above_hull": 0.0089406927777782,
"elements": "['Ga', 'Pt', 'Zr']",
"spacegroup.number": 189
}
} |
[
[
0.341184,
0.341184,
0.341184
],
[
0.641466,
0.641466,
0.641466
],
[
0.132099,
0.363685,
0.861081
],
[
0.363685,
0.861081,
0.132099
],
[
0.861081,
0.132099,
0.363685
],
[
0.839769,
0.656551,
0.164165
],
[
0.656551,
... | [
31,
27,
27,
27,
27,
32,
32,
32
] | [
[
4.638175017932071,
0,
0.055562635483119384
],
[
0.05490041827913227,
4.63785008824584,
0.055562635483119384
],
[
0,
0,
4.63850773
]
] | {
"object": {
"material_id": "mp-1224863",
"formation_energy_per_atom": -0.2303042615625008,
"band_gap": 0,
"pretty_formula": "GaCo4Ge3",
"e_above_hull": 0.0032291290624995,
"elements": "['Co', 'Ga', 'Ge']",
"spacegroup.number": 146
}
} |
[
[
0.75,
0.695265,
0.14072
],
[
0.25,
0.304735,
0.85928
],
[
0.25,
0.98813,
0.5053
],
[
0.75,
0.01187,
0.4947
],
[
0.000038,
0.999981,
0.713116
],
[
0.999962,
0.000019,
0.286884
],
[
0.500038,
0.000019,
0.2868... | [
81,
81,
29,
29,
8,
8,
8,
8
] | [
[
5.485646,
0,
3.3589894075777406e-16
],
[
-3.058908880675864e-16,
4.995577308993247,
2.6926966974824293
],
[
0,
0,
5.85991479
]
] | {
"object": {
"material_id": "mp-997042",
"formation_energy_per_atom": -0.9500120933333333,
"band_gap": 0.4034999999999997,
"pretty_formula": "TlCuO2",
"e_above_hull": 0.0248460254166671,
"elements": "['Tl', 'Cu', 'O']",
"spacegroup.number": 11
}
} |
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.3333333333333333,
0.6666666666666666,
0.25
],
[
0.6666666666666666,
0.3333333333333333,
0.75
]
] | [
12,
12,
52,
52
] | [
[
4.24445538,
0,
2.598979347620381e-16
],
[
-2.122227065131044,
3.6758065450777218,
2.598979347620381e-16
],
[
0,
0,
6.863667
]
] | {
"object": {
"material_id": "mp-1017510",
"formation_energy_per_atom": -1.0388260875,
"band_gap": 0.8468999999999998,
"pretty_formula": "MgTe",
"e_above_hull": 0.0478099199999997,
"elements": "['Mg', 'Te']",
"spacegroup.number": 194
}
} |
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
]
] | [
56,
11,
81,
81
] | [
[
5.041500593886449,
0,
2.9107117250000005
],
[
1.68050019796215,
4.753172343057487,
2.9107117250000005
],
[
0,
0,
5.82142345
]
] | {
"object": {
"material_id": "mp-1183318",
"formation_energy_per_atom": -0.2664474808045978,
"band_gap": 0,
"pretty_formula": "BaNaTl2",
"e_above_hull": 0.0267811471120689,
"elements": "['Ba', 'Na', 'Tl']",
"spacegroup.number": 225
}
} |
[
[
0.622853,
0.622853,
0.622853
],
[
0.003468,
0.003468,
0.003468
],
[
0.497777,
0.497777,
0.497777
],
[
0.126072,
0.126072,
0.126072
],
[
0.563681,
0.060187,
0.563681
],
[
0.063834,
0.560572,
0.063834
],
[
0.060187,
... | [
41,
41,
41,
13,
27,
27,
27,
27,
27,
27,
27,
27
] | [
[
4.540747092231234,
0,
6.835548234209356
],
[
2.0634784072658277,
4.044804200249264,
6.835548234209356
],
[
0,
0,
8.20628389
]
] | {
"object": {
"material_id": "mp-1220669",
"formation_energy_per_atom": -0.1878457600000006,
"band_gap": 0,
"pretty_formula": "Nb3AlCo8",
"e_above_hull": 0.0613098483333374,
"elements": "['Al', 'Co', 'Nb']",
"spacegroup.number": 160
}
} |
[
[
0.980645,
0.183273,
0.49192
],
[
0.502623,
0.333475,
0.011899
],
[
0.979584,
0.684409,
0.990353
],
[
0.50105,
0.833499,
0.506558
],
[
0.755818,
0.811794,
0.828939
],
[
0.759099,
0.312028,
0.329302
],
[
0.247937,
... | [
23,
23,
23,
23,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
[
4.632102119557562,
0,
-0.022032955924537186
],
[
0.1380229356458534,
8.434722535774114,
0.013758402521895386
],
[
0,
0,
4.99669425
]
] | {
"object": {
"material_id": "mp-764715",
"formation_energy_per_atom": -3.0036015303125003,
"band_gap": 1.6995999999999998,
"pretty_formula": "V2OF5",
"e_above_hull": 0.0429696660416665,
"elements": "['F', 'O', 'V']",
"spacegroup.number": 1
}
} |
[
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
]
] | [
3,
71,
71,
27
] | [
[
4.12916365025025,
0,
2.3839737450000005
],
[
1.3763878834167502,
3.8930128236279327,
2.3839737450000005
],
[
0,
0,
4.76794749
]
] | {
"object": {
"material_id": "mp-1185373",
"formation_energy_per_atom": -0.1433195195833327,
"band_gap": 0,
"pretty_formula": "LiLu2Co",
"e_above_hull": 0.03252867525,
"elements": "['Co', 'Li', 'Lu']",
"spacegroup.number": 225
}
} |
[
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | [
73,
73,
22,
75
] | [
[
3.9512425069134984,
0,
2.2812509250000006
],
[
1.317080835637833,
3.7252671610014247,
2.2812509250000006
],
[
0,
0,
4.56250185
]
] | {
"object": {
"material_id": "mp-1187194",
"formation_energy_per_atom": -0.226899497083334,
"band_gap": 0,
"pretty_formula": "Ta2TiRe",
"e_above_hull": 0.0030714524999986,
"elements": "['Re', 'Ta', 'Ti']",
"spacegroup.number": 225
}
} |
[
[
0.25,
0.657902,
0.699318
],
[
0.75,
0.342098,
0.300682
],
[
0.25,
0.92917,
0.153637
],
[
0.75,
0.07083,
0.846363
],
[
0.75,
0.668241,
0.892065
],
[
0.491289,
0.817106,
0.333412
],
[
0.008711,
0.817106,
0.33... | [
63,
63,
34,
34,
8,
8,
8,
8,
8,
8
] | [
[
5.513942,
0,
3.3763157104920777e-16
],
[
-2.6171630753133135e-16,
4.27415166092866,
1.316164831425294
],
[
0,
0,
6.57938045
]
] | {
"object": {
"material_id": "mp-755177",
"formation_energy_per_atom": -2.2500273414687504,
"band_gap": 0.1233000000000004,
"pretty_formula": "EuSeO3",
"e_above_hull": 0,
"elements": "['Eu', 'O', 'Se']",
"spacegroup.number": 11
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.241889,
0.241889,
0.241889
],
[
0.758111,
0.758111,
0.758111
]
] | [
20,
25,
34,
34
] | [
[
3.86866910453544,
0,
5.753693638846282
],
[
1.7544744445294096,
3.4479588257228744,
5.753693638846282
],
[
0,
0,
6.93336764
]
] | {
"object": {
"material_id": "mp-1227053",
"formation_energy_per_atom": -1.3933677431546343,
"band_gap": 0.3698000000000001,
"pretty_formula": "CaMnSe2",
"e_above_hull": 0.0324241824999997,
"elements": "['Ca', 'Mn', 'Se']",
"spacegroup.number": 166
}
} |
[
[
0.249156,
0.750844,
0.75
],
[
0.750844,
0.249156,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.529663,
0.470337,
0.75
],
[
0.470337,
0.529663,
0.25
],
[
0.078026,
0.921974,
0.25
],
[
0.630593,
0.3694... | [
11,
11,
40,
40,
29,
29,
16,
16,
16,
16,
16,
16
] | [
[
6.81193218,
0,
4.171105470122926e-16
],
[
-5.800741043043961,
3.5712495539327422,
4.171105470122926e-16
],
[
0,
0,
9.80788
]
] | {
"object": {
"material_id": "mp-9107",
"formation_energy_per_atom": -1.4397065659877877,
"band_gap": 0.5625999999999998,
"pretty_formula": "NaZrCuS3",
"e_above_hull": 0,
"elements": "['Cu', 'Na', 'S', 'Zr']",
"spacegroup.number": 63
}
} |
[
[
0.916033,
0.916033,
0.083967
],
[
0.083967,
0.083967,
0.916033
],
[
0.75,
0.75,
0.75
],
[
0.918237,
0.918237,
0.581763
],
[
0.081763,
0.081763,
0.418237
],
[
0.418237,
0.418237,
0.081763
],
[
0.581763,
0.581763... | [
45,
45,
45,
45,
45,
45,
45,
45,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | [
[
13.77409070375036,
0,
4.316330259614831
],
[
12.85287283480272,
4.952699727356306,
1.4698757639602087
],
[
0,
0,
5.78620603
]
] | {
"object": {
"material_id": "mp-569678",
"formation_energy_per_atom": -0.079851715555555,
"band_gap": 0,
"pretty_formula": "Rh4Pb5",
"e_above_hull": 0,
"elements": "['Pb', 'Rh']",
"spacegroup.number": 69
}
} |
[
[
0.012909,
0.945451,
0.75
],
[
0.512909,
0.554549,
0.25
],
[
0.487091,
0.445451,
0.75
],
[
0.987091,
0.054549,
0.25
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
... | [
70,
70,
70,
70,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.24392,
0,
3.2109749214923945e-16
],
[
-3.288149713481062e-16,
5.369956,
3.288149713481062e-16
],
[
0,
0,
7.469578
]
] | {
"object": {
"material_id": "mp-22518",
"formation_energy_per_atom": -2.702812370586208,
"band_gap": 1.1038,
"pretty_formula": "YbMnO3",
"e_above_hull": 0,
"elements": "['Mn', 'O', 'Yb']",
"spacegroup.number": 62
}
} |
[
[
0.617825,
0.617825,
0.617825
],
[
0.382175,
0.382175,
0.382175
],
[
0.833003,
0.833003,
0.833003
],
[
0.166997,
0.166997,
0.166997
],
[
0.448814,
0.833063,
0.068043
],
[
0.833063,
0.068043,
0.448814
],
[
0.068043,
... | [
81,
81,
51,
51,
8,
8,
8,
8,
8,
8
] | [
[
5.099271767631346,
0,
6.353081002978607
],
[
2.234288959940196,
4.583723966781973,
6.353081002978607
],
[
0,
0,
8.14642363
]
] | {
"object": {
"material_id": "mp-30058",
"formation_energy_per_atom": -1.714211564666667,
"band_gap": 2.4362000000000004,
"pretty_formula": "TlSbO3",
"e_above_hull": 0.0002216769999998,
"elements": "['O', 'Sb', 'Tl']",
"spacegroup.number": 148
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.250891
],
[
0.5,
0,
0.749109
],
[
0,
0.5,
0.250891
],
[
0,
0.5,
0.749109
],
[
0,
0,
0.5
]
] | [
31,
28,
28,
28,
28,
28,
28,
32
] | [
[
3.57016,
0,
2.1860925082219573e-16
],
[
-2.1860925082219573e-16,
3.57016,
2.1860925082219573e-16
],
[
0,
0,
7.141667
]
] | {
"object": {
"material_id": "mp-1224860",
"formation_energy_per_atom": -0.2897006303124998,
"band_gap": 0,
"pretty_formula": "GaNi6Ge",
"e_above_hull": 0.0003093462499998,
"elements": "['Ga', 'Ge', 'Ni']",
"spacegroup.number": 123
}
} |
[
[
0.25,
0.75,
0.5
],
[
0.75,
0.25,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.808867,
0.308867,
0.117734
],
[
0.308867,
0.191133,
0.5
],
[
0.691133,
0.808867,
0.5
],
[
0.191133,
0.691133,
0.8822... | [
20,
20,
22,
22,
8,
8,
8,
8,
8,
8
] | [
[
4.709449432211575,
0,
-2.8038408094618195
],
[
-1.5217766388906584,
4.456804888693758,
-2.8038408094618195
],
[
0,
0,
5.48091573
]
] | {
"object": {
"material_id": "mp-3442",
"formation_energy_per_atom": -3.5376034496666664,
"band_gap": 2.246900000000001,
"pretty_formula": "CaTiO3",
"e_above_hull": 0.0184837075000015,
"elements": "['Ca', 'Ti', 'O']",
"spacegroup.number": 140
}
} |
[
[
0.3333333333333333,
0.6666666666666666,
0.25
],
[
0.6666666666666666,
0.3333333333333333,
0.75
]
] | [
20,
20
] | [
[
3.89661202,
0,
2.385986718906051e-16
],
[
-1.9483060264912346,
3.374564988490578,
2.385986718906051e-16
],
[
0,
0,
6.451322
]
] | {
"object": {
"material_id": "mp-132",
"formation_energy_per_atom": 0.0060767300000001,
"band_gap": 0,
"pretty_formula": "Ca",
"e_above_hull": 0.0060767300000001,
"elements": "['Ca']",
"spacegroup.number": 194
}
} |
[
[
0.5,
0.5,
0.167297
],
[
0.5,
0.5,
0.832703
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0,
0.338068
],
[
0,
0,
0.661932
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.168672
],
[
... | [
56,
56,
57,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
3.984187,
0,
2.439610928377248e-16
],
[
-2.439610928377248e-16,
3.984187,
2.439610928377248e-16
],
[
0,
0,
11.739171
]
] | {
"object": {
"material_id": "mp-505315",
"formation_energy_per_atom": -2.043874096071428,
"band_gap": 0,
"pretty_formula": "Ba2LaCu3O8",
"e_above_hull": 0.0619549533749976,
"elements": "['Ba', 'Cu', 'La', 'O']",
"spacegroup.number": 123
}
} |
[
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
69,
69,
27,
44
] | [
[
4.075371625447713,
0,
2.3529169050000003
],
[
1.358457208482571,
3.8422972162790936,
2.3529169050000003
],
[
0,
0,
4.70583381
]
] | {
"object": {
"material_id": "mp-865304",
"formation_energy_per_atom": -0.3441105933333332,
"band_gap": 0,
"pretty_formula": "Tm2CoRu",
"e_above_hull": 0.0050698843749996,
"elements": "['Co', 'Ru', 'Tm']",
"spacegroup.number": 225
}
} |
[
[
0.25,
0.983737,
0.305321
],
[
0.25,
0.483737,
0.194679
],
[
0.75,
0.016263,
0.694679
],
[
0.75,
0.516263,
0.805321
],
[
0.25,
0.32447,
0.572667
],
[
0.25,
0.82447,
0.927333
],
[
0.75,
0.67553,
0.427333
],... | [
68,
68,
68,
68,
31,
31,
31,
31,
28,
28,
28,
28
] | [
[
4.241085,
0,
2.596915585080926e-16
],
[
-4.134975217712869e-16,
6.752927,
4.134975217712869e-16
],
[
0,
0,
7.346059
]
] | {
"object": {
"material_id": "mp-1102207",
"formation_energy_per_atom": -0.6538083275000002,
"band_gap": 0,
"pretty_formula": "ErGaNi",
"e_above_hull": 0,
"elements": "['Er', 'Ga', 'Ni']",
"spacegroup.number": 62
}
} |
[
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.746169,
0.746169,
0.253831
],
[
0.253831,
0.746169,
0.253831
],
[
0.746169,
0.253831,
0.253831
],
[
0.253831,
0.2538... | [
56,
56,
92,
30,
8,
8,
8,
8,
8,
8
] | [
[
5.205199997946065,
0,
3.005223620000001
],
[
1.7350666659820217,
4.907509621306487,
3.005223620000001
],
[
0,
0,
6.01044724
]
] | {
"object": {
"material_id": "mp-1078725",
"formation_energy_per_atom": -3.1767478190000005,
"band_gap": 1.8086,
"pretty_formula": "Ba2UZnO6",
"e_above_hull": 0,
"elements": "['Ba', 'O', 'U', 'Zn']",
"spacegroup.number": 225
}
} |
[
[
0.5,
0,
0.902064
],
[
0,
0.5,
0.097936
],
[
0,
0,
0.703682
],
[
0.5,
0.5,
0.296318
],
[
0.5,
0.5,
0.954319
],
[
0,
0,
0.045681
]
] | [
13,
13,
17,
17,
8,
8
] | [
[
3.1699,
0,
1.9410039443085975e-16
],
[
-2.2415665589297343e-16,
3.660756,
2.2415665589297343e-16
],
[
0,
0,
8.495486
]
] | {
"object": {
"material_id": "mp-27863",
"formation_energy_per_atom": -2.785189938333333,
"band_gap": 5.5973,
"pretty_formula": "AlClO",
"e_above_hull": 0,
"elements": "['Al', 'Cl', 'O']",
"spacegroup.number": 59
}
} |
[
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.76033,
0.245311
],
[
0,
0.254345,
0.238432
],
[
0.5,
0.23967,
0.754689
],
[
0,
0.745655,
0.761568
]
] | [
20,
66,
66,
52,
52,
52,
52
] | [
[
4.411803,
0,
2.701450211209345e-16
],
[
-4.3912605233717257e-16,
7.1714726669421625,
2.318923019895544
],
[
0,
0,
7.75153741
]
] | {
"object": {
"material_id": "mp-1227401",
"formation_energy_per_atom": -1.7075872400000007,
"band_gap": 0.5862999999999996,
"pretty_formula": "Ca(DyTe2)2",
"e_above_hull": 0.0105163199999998,
"elements": "['Ca', 'Dy', 'Te']",
"spacegroup.number": 10
}
} |
[
[
0.747759,
0.252241,
0.25
],
[
0.252241,
0.747759,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.073068,
0.926932,
0.25
],
[
0.926932,
0.073068,
0.75
],
[
0.386674,
0.613326,
0.442863
],
[
0.613326,
0.... | [
11,
11,
77,
77,
8,
8,
8,
8,
8,
8
] | [
[
5.43253601,
0,
3.326468917949617e-16
],
[
-4.538405598117157,
2.985853668036256,
3.326468917949617e-16
],
[
0,
0,
7.230006
]
] | {
"object": {
"material_id": "mp-1079568",
"formation_energy_per_atom": -1.4757120353103446,
"band_gap": 0,
"pretty_formula": "NaIrO3",
"e_above_hull": 0,
"elements": "['Ir', 'Na', 'O']",
"spacegroup.number": 63
}
} |
[
[
0.910497,
0.910497,
0
],
[
0.089503,
0.089503,
0
],
[
0.883306,
0.665613,
0.217693
],
[
0.5,
0,
0.5
],
[
0.552081,
0.334387,
0.217693
],
[
0.116694,
0.334387,
0.782307
],
[
0.447919,
0.665613,
0.782307
],... | [
41,
41,
81,
81,
81,
81,
81,
16,
16,
16,
16,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
[
8.985758682544114,
0,
-5.127536927710554
],
[
-1.5578609677151913,
6.773785516878535,
-7.663184261294283
],
[
0,
0,
10.34579596
]
] | {
"object": {
"material_id": "mp-558099",
"formation_energy_per_atom": -1.195492222833333,
"band_gap": 1.7504000000000004,
"pretty_formula": "Nb2Tl5S4Br9",
"e_above_hull": 0.0117023699999974,
"elements": "['Br', 'Nb', 'S', 'Tl']",
"spacegroup.number": 71
}
} |
[
[
0,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
]
] | [
25,
27,
27,
50
] | [
[
3.6686865201829884,
0,
2.1181171500000002
],
[
1.222895506727663,
3.4588708219587585,
2.1181171500000002
],
[
0,
0,
4.2362343
]
] | {
"object": {
"material_id": "mp-20840",
"formation_energy_per_atom": -0.1208153182327587,
"band_gap": 0,
"pretty_formula": "MnCo2Sn",
"e_above_hull": 0,
"elements": "['Mn', 'Co', 'Sn']",
"spacegroup.number": 225
}
} |
[
[
0,
0,
0
],
[
0.75,
0.25,
0.5
],
[
0.25,
0.75,
0.5
],
[
0.654098,
0.654098,
0
],
[
0.345902,
0.345902,
0
]
] | [
38,
26,
26,
15,
15
] | [
[
3.638895215767574,
0,
-5.139518110455893
],
[
-0.3683807361394667,
3.620200826553339,
-5.139518110455893
],
[
0,
0,
6.29731727
]
] | {
"object": {
"material_id": "mp-3299",
"formation_energy_per_atom": -0.8237839306666672,
"band_gap": 0,
"pretty_formula": "Sr(FeP)2",
"e_above_hull": 0,
"elements": "['Sr', 'Fe', 'P']",
"spacegroup.number": 139
}
} |
[
[
0.474051,
0.583989,
0.25
],
[
0.025949,
0.083989,
0.25
],
[
0.525949,
0.416011,
0.75
],
[
0.974051,
0.916011,
0.75
],
[
0,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0
],
[
... | [
63,
63,
63,
63,
72,
72,
72,
72,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
[
6.690495,
0,
4.0967466432306855e-16
],
[
-4.345751015284319e-16,
7.09715,
4.345751015284319e-16
],
[
0,
0,
9.718063
]
] | {
"object": {
"material_id": "mp-1190059",
"formation_energy_per_atom": -2.107861456375,
"band_gap": 0,
"pretty_formula": "EuHfS3",
"e_above_hull": 0,
"elements": "['Eu', 'Hf', 'S']",
"spacegroup.number": 62
}
} |
[
[
0,
0,
0.005788
],
[
0.5,
0,
0.81283
],
[
0,
0.5,
0.81283
],
[
0.5,
0,
0.189743
],
[
0,
0.5,
0.189743
],
[
0.5,
0,
0.603221
],
[
0,
0.5,
0.603221
],
[
0.5,
0,
0.396172
],
[
0,
0.5... | [
63,
13,
13,
13,
13,
13,
13,
13,
13,
14,
79,
79,
79,
79
] | [
[
4.294821,
0,
2.629819395280417e-16
],
[
-2.629819395280417e-16,
4.294821,
2.629819395280417e-16
],
[
0,
0,
14.472911
]
] | {
"object": {
"material_id": "mp-1225219",
"formation_energy_per_atom": -0.4815628453571428,
"band_gap": 0,
"pretty_formula": "EuAl8SiAu4",
"e_above_hull": 0,
"elements": "['Al', 'Au', 'Eu', 'Si']",
"spacegroup.number": 99
}
} |
[
[
0.25,
0.75,
0.5
],
[
0.75,
0.25,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.242444,
0.242444,
0
],
[
0.757556,
0.757556,
0
],
[
0.726156,
0.790956,
0.517113
],
[
0.273844,
0.209044,
0.482887
... | [
38,
38,
12,
75,
8,
8,
8,
8,
8,
8
] | [
[
4.876482262178323,
0,
-2.856715672127578
],
[
-1.6018795502443635,
4.605872464566158,
-2.856715672127578
],
[
0,
0,
5.65162841
]
] | {
"object": {
"material_id": "mp-1078868",
"formation_energy_per_atom": -2.871484649833333,
"band_gap": 0,
"pretty_formula": "Sr2MgReO6",
"e_above_hull": 0,
"elements": "['Mg', 'O', 'Re', 'Sr']",
"spacegroup.number": 87
}
} |
[
[
0,
0,
0
],
[
0.60547,
0.60547,
0.60547
],
[
0.201517,
0.201517,
0.201517
],
[
0.798483,
0.798483,
0.798483
],
[
0.39453,
0.39453,
0.39453
]
] | [
30,
79,
79,
79,
79
] | [
[
2.9528200125550965,
0,
11.20688452715877
],
[
1.4516389812699297,
2.5713596198516226,
11.20688452715877
],
[
0,
0,
11.58936564
]
] | {
"object": {
"material_id": "mp-1215575",
"formation_energy_per_atom": -0.0597823099999999,
"band_gap": 0,
"pretty_formula": "ZnAu4",
"e_above_hull": 0.0584160770000004,
"elements": "['Au', 'Zn']",
"spacegroup.number": 166
}
} |
[
[
0.6666666666666666,
0.3333333333333333,
0.917605
],
[
0.3333333333333333,
0.6666666666666666,
0.082395
],
[
0.3333333333333333,
0.6666666666666666,
0.409969
],
[
0.6666666666666666,
0.3333333333333333,
0.590031
],
[
0.3333333333333333,
0.6666... | [
22,
22,
41,
41,
13,
13,
6,
6
] | [
[
3.10325417,
0,
1.9001951431155881e-16
],
[
-1.55162725948909,
2.687496844878662,
1.9001951431155881e-16
],
[
0,
0,
13.833472
]
] | {
"object": {
"material_id": "mp-1216714",
"formation_energy_per_atom": -0.6050369633333332,
"band_gap": 0,
"pretty_formula": "TiNbAlC",
"e_above_hull": 0.008974649375002,
"elements": "['Al', 'C', 'Nb', 'Ti']",
"spacegroup.number": 164
}
} |
[
[
0.723522,
0.614688,
0.217759
],
[
0.276477,
0.385312,
0.782241
],
[
0.752139,
0.244961,
0.998924
],
[
0.247861,
0.755039,
0.001076
],
[
0.736193,
0.486749,
0.573334
],
[
0.263807,
0.513251,
0.426666
],
[
0.25976,
... | [
12,
12,
12,
12,
12,
12,
12,
12,
50,
50,
7,
7,
7,
7,
7,
7,
7,
7
] | [
[
5.546372115986368,
0,
0.689942966051652
],
[
1.8499550619266751,
4.96425568653113,
1.9136597521423742
],
[
0,
0,
8.47409726
]
] | {
"object": {
"material_id": "mp-1246115",
"formation_energy_per_atom": -0.6731627377777782,
"band_gap": 0.0003999999999999,
"pretty_formula": "Mg4SnN4",
"e_above_hull": 0.0615500612499992,
"elements": "['Mg', 'N', 'Sn']",
"spacegroup.number": 2
}
} |
[
[
0.589316,
0.668732,
0.878862
],
[
0.910684,
0.668732,
0.378862
],
[
0.089316,
0.331268,
0.621138
],
[
0.410684,
0.331268,
0.121138
],
[
0.17873,
0.202953,
0.056826
],
[
0.67873,
0.797047,
0.443174
],
[
0.32127,
... | [
23,
23,
23,
23,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
[
5.382403,
0,
3.2957713028355556e-16
],
[
-3.5949607285595434e-16,
5.871016412344352,
0.036035206566060816
],
[
0,
0,
9.69663164
]
] | {
"object": {
"material_id": "mp-556026",
"formation_energy_per_atom": -2.7140767680000004,
"band_gap": 3.6569,
"pretty_formula": "VOF3",
"e_above_hull": 0,
"elements": "['F', 'O', 'V']",
"spacegroup.number": 14
}
} |
[
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | [
3,
3,
20,
49
] | [
[
4.338895084462554,
0,
2.5050622450000004
],
[
1.4462983614875182,
4.090749516107267,
2.5050622450000004
],
[
0,
0,
5.01012449
]
] | {
"object": {
"material_id": "mp-865890",
"formation_energy_per_atom": -0.2784079466666664,
"band_gap": 0,
"pretty_formula": "Li2CaIn",
"e_above_hull": 0,
"elements": "['Ca', 'In', 'Li']",
"spacegroup.number": 225
}
} |
[
[
0.750001,
0.750001,
0.750001
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
]
] | [
73,
25,
25,
13
] | [
[
3.6731176430845003,
0,
2.1206754600000006
],
[
1.2243725476948335,
3.463048524694665,
2.1206754600000006
],
[
0,
0,
4.24135092
]
] | {
"object": {
"material_id": "mp-867120",
"formation_energy_per_atom": -0.3034267764655176,
"band_gap": 0,
"pretty_formula": "TaMn2Al",
"e_above_hull": 0,
"elements": "['Ta', 'Mn', 'Al']",
"spacegroup.number": 225
}
} |
[
[
0.402895,
0.402895,
0
],
[
0.801042,
0.801042,
0
],
[
0.198958,
0.198958,
0
],
[
0.597105,
0.597105,
0
],
[
0,
0,
0
],
[
0.09595,
0.09595,
0
],
[
0.5,
0.5,
0
],
[
0.90405,
0.90405,
0
],
... | [
25,
25,
25,
25,
26,
8,
8,
8,
8,
8
] | [
[
3.140788929058766,
0,
-10.819660535497826
],
[
-0.06351605379487729,
3.140146622023952,
-10.819660535497826
],
[
0,
0,
11.26630415
]
] | {
"object": {
"material_id": "mp-1221857",
"formation_energy_per_atom": -1.837556668672414,
"band_gap": 0.2469999999999999,
"pretty_formula": "Mn4FeO5",
"e_above_hull": 0.042285711833335,
"elements": "['Fe', 'Mn', 'O']",
"spacegroup.number": 139
}
} |
[
[
0,
0,
0
],
[
0.274151,
0.725849,
0.5
],
[
0.725849,
0.274151,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.224724,
0.224724,
0.5
],
[
0.775276,
0.775276,
0.5
]
] | [
25,
25,
25,
46,
46,
46,
46,
46
] | [
[
5.4959438,
0,
3.3652949914818707e-16
],
[
-0.6808929277428653,
5.4536027609011075,
3.3652949914818707e-16
],
[
0,
0,
4.08862
]
] | {
"object": {
"material_id": "mp-1078895",
"formation_energy_per_atom": -0.2524309279741379,
"band_gap": 0,
"pretty_formula": "Mn3Pd5",
"e_above_hull": 0,
"elements": "['Mn', 'Pd']",
"spacegroup.number": 65
}
} |
[
[
0.92764,
0.42764,
0.855279
],
[
0.57236,
0.07236,
0.144721
],
[
0.07236,
0.92764,
0.5
],
[
0.42764,
0.57236,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | [
40,
40,
40,
40,
26,
27
] | [
[
5.047190509948526,
0,
-1.5196804296016861
],
[
-2.7881815918273056,
4.207157645573767,
-1.5196804296016861
],
[
0,
0,
5.27101135
]
] | {
"object": {
"material_id": "mp-1215368",
"formation_energy_per_atom": -0.1984993908333336,
"band_gap": 0,
"pretty_formula": "Zr4FeCo",
"e_above_hull": 0.0126608070000013,
"elements": "['Co', 'Fe', 'Zr']",
"spacegroup.number": 97
}
} |
[
[
0.3333333333333333,
0.6666666666666666,
0.922325
],
[
0.6666666666666666,
0.3333333333333333,
0.077675
],
[
0.6666666666666666,
0.3333333333333333,
0.422325
],
[
0.3333333333333333,
0.6666666666666666,
0.577675
],
[
0.3333333333333333,
0.6666... | [
22,
22,
22,
22,
49,
49,
7,
7
] | [
[
3.11195518,
0,
1.9055229751385125e-16
],
[
-1.5559767659084274,
2.6950327171078983,
1.9055229751385125e-16
],
[
0,
0,
13.95662
]
] | {
"object": {
"material_id": "mp-1025517",
"formation_energy_per_atom": -1.1566976879166662,
"band_gap": 0,
"pretty_formula": "Ti2InN",
"e_above_hull": 0,
"elements": "['Ti', 'In', 'N']",
"spacegroup.number": 194
}
} |
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.251707,
0.251707,
0.251707
],
[
0.748293,
0.748293,
0.748293
]
] | [
70,
68,
34,
34
] | [
[
3.8946773853512764,
0,
6.0098465807926535
],
[
1.7770746768863082,
3.4656193571620175,
6.0098465807926535
],
[
0,
0,
7.16147775
]
] | {
"object": {
"material_id": "mp-1215456",
"formation_energy_per_atom": -2.126946356171875,
"band_gap": 0,
"pretty_formula": "YbErSe2",
"e_above_hull": 0,
"elements": "['Er', 'Se', 'Yb']",
"spacegroup.number": 166
}
} |
[
[
0.703186,
0.68546,
0.703152
],
[
0.203186,
0.31454,
0.296848
],
[
0.704133,
0.824874,
0.235931
],
[
0.204133,
0.175126,
0.764069
],
[
0.947689,
0.495607,
0.498673
],
[
0.447689,
0.504393,
0.501327
],
[
0.42729,
... | [
70,
70,
72,
72,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
[
6.042148,
0,
3.699748604087291e-16
],
[
-3.6308639278095814e-16,
5.929650786394134,
-1.0150977601908893
],
[
0,
0,
8.10564797
]
] | {
"object": {
"material_id": "mp-1207567",
"formation_energy_per_atom": -3.867932640277778,
"band_gap": 1.0973000000000002,
"pretty_formula": "YbHfF7",
"e_above_hull": 0,
"elements": "['F', 'Hf', 'Yb']",
"spacegroup.number": 4
}
} |
[
[
0.746167,
0.746167,
0
],
[
0.496167,
0.996167,
0.5
],
[
0.21831,
0.21831,
0
],
[
0.96831,
0.46831,
0.5
],
[
0.511764,
0.511764,
0
],
[
0.261764,
0.761764,
0.5
],
[
0.983759,
0.983759,
0
],
[
0.73375... | [
64,
64,
47,
47,
34,
34,
34,
34
] | [
[
5.287659893385275,
0,
-5.16280850382451
],
[
-0.9382101421047138,
5.203759110236275,
-5.16280850382451
],
[
0,
0,
7.39012441
]
] | {
"object": {
"material_id": "mp-582282",
"formation_energy_per_atom": -1.4255937915885415,
"band_gap": 0.3938999999999999,
"pretty_formula": "GdAgSe2",
"e_above_hull": 0.0189812859375084,
"elements": "['Ag', 'Gd', 'Se']",
"spacegroup.number": 109
}
} |
[
[
0.677055,
0.177055,
0.5
],
[
0.322945,
0.822945,
0.5
],
[
0.177055,
0.322945,
0.5
],
[
0.822945,
0.677055,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.875516,
0.375516,
0
],
[
0.124484,
0.624484,
... | [
69,
69,
69,
69,
12,
12,
32,
32,
32,
32
] | [
[
7.192761,
0,
4.404295867840958e-16
],
[
-4.404295867840958e-16,
7.192761,
4.404295867840958e-16
],
[
0,
0,
4.201547
]
] | {
"object": {
"material_id": "mp-865403",
"formation_energy_per_atom": -0.7463358166666666,
"band_gap": 0,
"pretty_formula": "Tm2MgGe2",
"e_above_hull": 0,
"elements": "['Tm', 'Mg', 'Ge']",
"spacegroup.number": 127
}
} |
[
[
0.99999,
0.499979,
0.49999
],
[
0.500002,
0.500008,
0.500035
],
[
0.500028,
0.999996,
0.00002
],
[
0.499991,
0.500028,
0.999954
],
[
0.999966,
0.000011,
0.499843
],
[
0.00001,
0.999965,
0.999996
],
[
0.999997,
... | [
3,
3,
3,
3,
23,
23,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.129667497967418,
0,
-2.949260501216657
],
[
-1.6652687872637708,
4.849511359779741,
-2.9507828720216054
],
[
0,
0,
5.87792791
]
] | {
"object": {
"material_id": "mp-1305888",
"formation_energy_per_atom": -2.1371165377083345,
"band_gap": 1.6231000000000004,
"pretty_formula": "Li2VNiO4",
"e_above_hull": 0.0491634486718748,
"elements": "['Li', 'Ni', 'O', 'V']",
"spacegroup.number": 12
}
} |
[
[
0.626082,
0.373918,
0.952388
],
[
0.373918,
0.626082,
0.452388
],
[
0.373918,
0.626082,
0.047612
],
[
0.626082,
0.373918,
0.547612
],
[
0.952951,
0.047049,
0.75
],
[
0.047049,
0.952951,
0.25
],
[
0.255723,
0.74... | [
40,
40,
40,
40,
40,
40,
30,
30,
7,
7
] | [
[
6.0189433,
0,
3.685539823297204e-16
],
[
-5.08047446471517,
3.2274537428121253,
3.685539823297204e-16
],
[
0,
0,
8.964026
]
] | {
"object": {
"material_id": "mp-1014226",
"formation_energy_per_atom": -0.9593746230000008,
"band_gap": 0,
"pretty_formula": "Zr3ZnN",
"e_above_hull": 0,
"elements": "['N', 'Zn', 'Zr']",
"spacegroup.number": 63
}
} |
[
[
0,
0,
0.755429
],
[
0,
0,
0.255429
],
[
0.6666666666666666,
0.3333333333333333,
0.554759
],
[
0.3333333333333333,
0.6666666666666666,
0.054759
],
[
0.3333333333333333,
0.6666666666666666,
0.439812
],
[
0.6666666666666666,
0.33... | [
3,
3,
31,
31,
32,
32
] | [
[
4.2313248,
0,
2.590939186236407e-16
],
[
-2.1156632007347276,
3.6644343061585825,
2.590939186236407e-16
],
[
0,
0,
6.864639
]
] | {
"object": {
"material_id": "mp-7874",
"formation_energy_per_atom": -0.2673654902777779,
"band_gap": 0,
"pretty_formula": "LiGaGe",
"e_above_hull": 0,
"elements": "['Ga', 'Ge', 'Li']",
"spacegroup.number": 186
}
} |
[
[
0.516333,
0.516333,
0.674267
],
[
0.483667,
0.483667,
0.325733
],
[
0.794104,
0.794104,
0.647815
],
[
0.1487,
0.1487,
0.968929
],
[
0.8513,
0.8513,
0.031071
],
[
0.205896,
0.205896,
0.352185
]
] | [
58,
58,
12,
12,
12,
12
] | [
[
6.681551833560404,
0,
1.4391157613165018
],
[
5.924967564028808,
3.0883481458153197,
1.4391157613165018
],
[
0,
0,
7.41937089
]
] | {
"object": {
"material_id": "mp-1038955",
"formation_energy_per_atom": 0.0091887116666669,
"band_gap": 0,
"pretty_formula": "CeMg2",
"e_above_hull": 0.0342622216666663,
"elements": "['Ce', 'Mg']",
"spacegroup.number": 12
}
} |
[
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0
]
] | [
28,
28,
28,
50
] | [
[
3.626953336211637,
0,
2.0940224850000004
],
[
1.2089844454038792,
3.4195243987765607,
2.0940224850000004
],
[
0,
0,
4.18804497
]
] | {
"object": {
"material_id": "mp-11523",
"formation_energy_per_atom": -0.1364207187499992,
"band_gap": 0,
"pretty_formula": "Ni3Sn",
"e_above_hull": 0.0487833912499997,
"elements": "['Ni', 'Sn']",
"spacegroup.number": 225
}
} |
[
[
0.690315,
0.5,
0.75
],
[
0.309685,
0.5,
0.25
],
[
0.815197,
0,
0.25
],
[
0.184803,
0,
0.75
],
[
0.625911,
0.743262,
0.405557
],
[
0.625911,
0.256738,
0.094443
],
[
0.374089,
0.256738,
0.594443
],
[
... | [
30,
30,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.84547,
0,
3.579318062505939e-16
],
[
-2.9079374717563563e-16,
4.749022287537885,
0.07940032156379584
],
[
0,
0,
4.96663203
]
] | {
"object": {
"material_id": "mp-1095420",
"formation_energy_per_atom": -1.9013090200000005,
"band_gap": 2.3008,
"pretty_formula": "ZnMoO4",
"e_above_hull": 0.0187567302777775,
"elements": "['Mo', 'O', 'Zn']",
"spacegroup.number": 13
}
} |
[
[
0.5,
0.5,
0.858847
],
[
0,
0,
0.145897
],
[
0,
0.5,
0.491626
],
[
0.5,
0,
0.491626
],
[
0,
0,
0.668151
],
[
0.5,
0.5,
0.338667
],
[
0,
0.5,
0.002592
],
[
0.5,
0,
0.002592
]
] | [
57,
57,
29,
29,
34,
16,
8,
8
] | [
[
4.036014,
0,
2.4713458132069525e-16
],
[
-2.4713458132069525e-16,
4.036014,
2.4713458132069525e-16
],
[
0,
0,
8.713272
]
] | {
"object": {
"material_id": "mp-1223243",
"formation_energy_per_atom": -2.3333605044335943,
"band_gap": 1.6117000000000008,
"pretty_formula": "La2Cu2SeSO2",
"e_above_hull": 0.0013799843749939,
"elements": "['Cu', 'La', 'O', 'S', 'Se']",
"spacegroup.number": 99
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | [
69,
31,
31,
31
] | [
[
4.246469,
0,
2.600212334264231e-16
],
[
-2.600212334264231e-16,
4.246469,
2.600212334264231e-16
],
[
0,
0,
4.246469
]
] | {
"object": {
"material_id": "mp-1603",
"formation_energy_per_atom": -0.5184310947916666,
"band_gap": 0,
"pretty_formula": "TmGa3",
"e_above_hull": 0,
"elements": "['Tm', 'Ga']",
"spacegroup.number": 221
}
} |
[
[
0.500019,
0.002784,
0.5
],
[
0.000001,
0.247053,
0.500008
],
[
0.500004,
0.494786,
0.500013
],
[
0.999991,
0.755364,
0.499998
],
[
0.000007,
0.499512,
0.000003
],
[
0.500062,
0.750136,
0.999998
],
[
0.499952,
0... | [
3,
3,
3,
3,
25,
25,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
4.7764181182234156,
0,
-1.6697117360979825
],
[
-0.0004480782133382226,
5.95678998308871,
0.00002645612581283029
],
[
0,
0,
5.13109587
]
] | {
"object": {
"material_id": "mp-1173910",
"formation_energy_per_atom": -1.934653309324713,
"band_gap": 0.8774000000000002,
"pretty_formula": "Li2MnCoO4",
"e_above_hull": 0.0215263903125038,
"elements": "['Co', 'Li', 'Mn', 'O']",
"spacegroup.number": 13
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | [
19,
41,
8,
8,
8
] | [
[
4.057469,
0,
2.484483211744806e-16
],
[
-2.484483211744806e-16,
4.057469,
2.484483211744806e-16
],
[
0,
0,
4.057469
]
] | {
"object": {
"material_id": "mp-935811",
"formation_energy_per_atom": -2.8434080836,
"band_gap": 1.4742999999999995,
"pretty_formula": "KNbO3",
"e_above_hull": 0.0129137520000046,
"elements": "['K', 'Nb', 'O']",
"spacegroup.number": 221
}
} |
[
[
0.734682,
0.734682,
0.293387
],
[
0.265318,
0.265318,
0.706613
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.451204,
0.451204,
0.297711
],
[
0.858759,
0.858759,
0.965223
],
[
0.141241,
0.141241,
0.034777
],
[
... | [
58,
58,
24,
24,
16,
16,
16,
16,
8,
8
] | [
[
5.959145556775372,
0,
0.02120653153077721
],
[
4.761505062416317,
3.583222754367839,
0.02120653153077721
],
[
0,
0,
8.0268865
]
] | {
"object": {
"material_id": "mp-551214",
"formation_energy_per_atom": -2.1969394662499986,
"band_gap": 0,
"pretty_formula": "CeCrS2O",
"e_above_hull": 0.0226328448333372,
"elements": "['Ce', 'Cr', 'O', 'S']",
"spacegroup.number": 12
}
} |
[
[
0,
0,
0
],
[
0.627621,
0.127621,
0.5
],
[
0.872379,
0.372379,
0.5
],
[
0.5,
0.5,
0
],
[
0.305653,
0.608765,
0.696888
],
[
0.391235,
0.088123,
0.696888
],
[
0.391235,
0.694347,
0.303112
],
[
0.911877... | [
55,
55,
55,
49,
49,
49,
49,
49,
49,
49,
49,
49
] | [
[
6.757551427792466,
0,
-7.372100330497655
],
[
-1.0224274754245237,
6.679756234830507,
-7.372100330497655
],
[
0,
0,
10.00061821
]
] | {
"object": {
"material_id": "mp-542339",
"formation_energy_per_atom": -0.1045792236494254,
"band_gap": 0.1703999999999998,
"pretty_formula": "CsIn3",
"e_above_hull": 0,
"elements": "['Cs', 'In']",
"spacegroup.number": 119
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | [
3,
13,
30,
30
] | [
[
3.8081322939123456,
0,
2.1986262050000005
],
[
1.2693774313041153,
3.590341558241203,
2.1986262050000005
],
[
0,
0,
4.39725241
]
] | {
"object": {
"material_id": "mp-1185304",
"formation_energy_per_atom": -0.1396256708333334,
"band_gap": 0,
"pretty_formula": "LiAlZn2",
"e_above_hull": 0.0082768858333337,
"elements": "['Al', 'Li', 'Zn']",
"spacegroup.number": 225
}
} |
[
[
0.25,
0.895668,
0.208664
],
[
0.75,
0.104171,
0.791658
],
[
0.25,
0.691145,
0.617709
],
[
0.25,
0.260168,
0.479664
],
[
0.75,
0.757674,
0.484651
],
[
0.25,
0.546756,
0.906489
],
[
0.75,
0.443417,
0.113166
... | [
67,
67,
27,
32,
32,
32,
32
] | [
[
4.099793,
0,
2.5103991873083625e-16
],
[
-2.4425047736351404e-16,
3.9889130079557753,
1.037134755181413
],
[
0,
0,
8.18942146
]
] | {
"object": {
"material_id": "mp-1224096",
"formation_energy_per_atom": -0.6378327935714287,
"band_gap": 0,
"pretty_formula": "Ho2CoGe4",
"e_above_hull": 0,
"elements": "['Co', 'Ge', 'Ho']",
"spacegroup.number": 38
}
} |
[
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
]
] | [
25,
25,
13,
27
] | [
[
3.516422565888153,
0,
2.0302075150000003
],
[
1.1721408552960513,
3.3153149891425495,
2.0302075150000003
],
[
0,
0,
4.06041503
]
] | {
"object": {
"material_id": "mp-13079",
"formation_energy_per_atom": -0.278881467715518,
"band_gap": 0,
"pretty_formula": "Mn2AlCo",
"e_above_hull": 0.0268559510344825,
"elements": "['Mn', 'Al', 'Co']",
"spacegroup.number": 216
}
} |
[
[
0.3333333333333333,
0.6666666666666666,
0.75
],
[
0.6666666666666666,
0.3333333333333333,
0.25
],
[
0.166365,
0.33273,
0.25
],
[
0.66727,
0.833635,
0.25
],
[
0.166365,
0.833635,
0.25
],
[
0.833635,
0.66727,
0.75
],
[
... | [
67,
67,
69,
69,
69,
69,
69,
69
] | [
[
7.11810856,
0,
4.3585844319936876e-16
],
[
-3.5590548383929828,
6.164462517467096,
4.3585844319936876e-16
],
[
0,
0,
5.567934
]
] | {
"object": {
"material_id": "mp-1184899",
"formation_energy_per_atom": 0.0073571637500009,
"band_gap": 0,
"pretty_formula": "HoTm3",
"e_above_hull": 0.0073571637500009,
"elements": "['Ho', 'Tm']",
"spacegroup.number": 194
}
} |
[
[
0.739972,
0.739972,
0.739972
],
[
0.260028,
0.260028,
0.260028
],
[
0,
0,
0
]
] | [
67,
67,
6
] | [
[
3.434953716600337,
0,
5.440511210176834
],
[
1.5737658592388797,
3.053222568939346,
5.440511210176834
],
[
0,
0,
6.43413329
]
] | {
"object": {
"material_id": "mp-1640",
"formation_energy_per_atom": -0.2984896433333321,
"band_gap": 0,
"pretty_formula": "Ho2C",
"e_above_hull": 0,
"elements": "['Ho', 'C']",
"spacegroup.number": 166
}
} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.