position listlengths 1 20 | node_class listlengths 1 20 | unitcell listlengths 3 3 | labels dict |
|---|---|---|---|
[
[
0,
0,
0
],
[
0.6666666666666666,
0.3333333333333333,
0.345766
],
[
0.3333333333333333,
0.6666666666666666,
0.654234
],
[
0.6666666666666666,
0.3333333333333333,
0.769369
],
[
0.3333333333333333,
0.6666666666666666,
0.230631
]
] | [
12,
30,
30,
7,
7
] | [
[
3.3473309999979293,
0,
0.000003723230688512834
],
[
-1.6736743289343652,
2.898877497770012,
1.3320234676993446e-7
],
[
0,
0,
5.82835
]
] | {
"object": {
"material_id": "mp-1245625",
"formation_energy_per_atom": -0.3137067800000004,
"band_gap": 0,
"pretty_formula": "Mg(ZnN)2",
"e_above_hull": 0.0060957402499992,
"elements": "['Mg', 'N', 'Zn']",
"spacegroup.number": 164
}
} |
[
[
0.5,
0,
0.5
],
[
0.864895,
0.864895,
0.864895
],
[
0.5,
0.5,
0.5
],
[
0.135105,
0.135105,
0.135105
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.733732,
0.733732,
0.733732
],
[
0.266268,
0.266268,
... | [
49,
49,
49,
49,
49,
49,
7,
7,
8,
8,
8,
8,
8,
8
] | [
[
5.674513684420438,
0,
3.3660681601315696
],
[
1.9170126417948115,
5.340895813051747,
3.3660681601315696
],
[
0,
0,
6.59776551
]
] | {
"object": {
"material_id": "mp-778848",
"formation_energy_per_atom": -1.4092596207142851,
"band_gap": 0.1269,
"pretty_formula": "In3NO3",
"e_above_hull": 0.0397417285714292,
"elements": "['In', 'N', 'O']",
"spacegroup.number": 166
}
} |
[
[
0.5,
0.499999,
0.5
],
[
0,
0.750001,
0.5
],
[
0.5,
0.999998,
0.5
],
[
0,
0.250002,
0.5
],
[
0.000001,
0.500111,
0
],
[
0.499999,
0.749889,
0.000001
],
[
0.999999,
0.000101,
0
],
[
0.5,
0.249898,... | [
11,
11,
11,
11,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.028732775462521,
0,
1.6403139457907359
],
[
-9.546597447609075e-7,
6.118382659999904,
5.093688500056665e-7
],
[
0,
0,
5.68545795
]
] | {
"object": {
"material_id": "mp-19359",
"formation_energy_per_atom": -1.802676494137932,
"band_gap": 1.9668,
"pretty_formula": "NaFeO2",
"e_above_hull": 0,
"elements": "['Na', 'Fe', 'O']",
"spacegroup.number": 166
}
} |
[
[
0.777043,
0.021943,
0
],
[
0.75427,
0.985005,
0.341613
],
[
0.75427,
0.985005,
0.658387
],
[
0.24573,
0.485005,
0.841613
],
[
0.24573,
0.485005,
0.158387
],
[
0.222957,
0.521943,
0.5
],
[
0.930383,
0.805876,
... | [
25,
25,
25,
25,
25,
25,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
[
4.849304,
0,
2.969342310846228e-16
],
[
-2.9797781385451624e-16,
4.866347,
2.9797781385451624e-16
],
[
0,
0,
9.847737
]
] | {
"object": {
"material_id": "mp-755940",
"formation_energy_per_atom": -2.7122813262547902,
"band_gap": 0.385,
"pretty_formula": "Mn3OF5",
"e_above_hull": 0.0622941756944408,
"elements": "['F', 'Mn', 'O']",
"spacegroup.number": 31
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.77359,
0.77359,
0.77359
],
[
0.22641,
0.22641,
0.22641
]
] | [
55,
71,
16,
16
] | [
[
3.9098943811194817,
0,
7.376716463003392
],
[
1.8340954453310014,
3.453023018881538,
7.376716463003392
],
[
0,
0,
8.34884547
]
] | {
"object": {
"material_id": "mp-561619",
"formation_energy_per_atom": -2.051873143545259,
"band_gap": 2.2054000000000005,
"pretty_formula": "CsLuS2",
"e_above_hull": 0.0020389399999993,
"elements": "['Cs', 'Lu', 'S']",
"spacegroup.number": 166
}
} |
[
[
0.772973,
0.227027,
0.603869
],
[
0.517343,
0.482657,
0.25
],
[
0.227027,
0.772973,
0.396131
],
[
0.772973,
0.227027,
0.896131
],
[
0.482657,
0.517343,
0.75
],
[
0.227027,
0.772973,
0.103869
],
[
0.060651,
0.93... | [
62,
62,
62,
62,
62,
62,
14,
14,
14,
14,
77,
77,
77,
77
] | [
[
5.71374146,
0,
3.4986575950722623e-16
],
[
-4.219017851145556,
3.8531454479993443,
3.4986575950722623e-16
],
[
0,
0,
13.413431
]
] | {
"object": {
"material_id": "mp-29989",
"formation_energy_per_atom": -0.9281670542857148,
"band_gap": 0,
"pretty_formula": "Sm3(SiIr)2",
"e_above_hull": 0,
"elements": "['Ir', 'Si', 'Sm']",
"spacegroup.number": 63
}
} |
[
[
0.491761,
0.155215,
0.000644
],
[
0.996959,
0.328066,
0.751717
],
[
0.491275,
0.672866,
0.746004
],
[
0.490085,
0.674901,
0.254102
],
[
0.998862,
0.820722,
0.498674
],
[
0.004488,
0.331927,
0.250024
],
[
0.997391,
... | [
3,
3,
3,
3,
29,
29,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.067929999910853,
0,
-0.000030059549687012428
],
[
-0.030401203594699652,
5.358123457277529,
-0.03426165708887502
],
[
0,
0,
6.23811253
]
] | {
"object": {
"material_id": "mp-754406",
"formation_energy_per_atom": -2.2943234456250003,
"band_gap": 1.1829,
"pretty_formula": "Li2CuPO4",
"e_above_hull": 0.0620723517187506,
"elements": "['Cu', 'Li', 'O', 'P']",
"spacegroup.number": 1
}
} |
[
[
0.000175,
0.999825,
0.000175
],
[
0.666525,
0.333475,
0.666525
]
] | [
5,
7
] | [
[
3.6638378842321506,
0,
1.8854497890501494
],
[
3.0183178262285195,
2.0768884285437785,
0.627192742096367
],
[
0,
0,
2.51264253
]
] | {
"object": {
"material_id": "mp-685145",
"formation_energy_per_atom": -1.4550472670833337,
"band_gap": 3.9556,
"pretty_formula": "BN",
"e_above_hull": 0.0063327624999995,
"elements": "['B', 'N']",
"spacegroup.number": 42
}
} |
[
[
0,
0,
0
],
[
0,
0.5,
0.74998
],
[
0.5,
0,
0.25002
],
[
0.5,
0.5,
0.25002
],
[
0,
0.5,
0.25002
],
[
0.5,
0,
0.74998
],
[
0.5,
0.5,
0.74998
],
[
0.6666666666666666,
0.3333333333333333,
0.5
]... | [
40,
27,
27,
27,
27,
27,
27,
32,
32,
32,
32,
32,
32
] | [
[
5.07411346,
0,
3.106998403649751e-16
],
[
-2.537056187764931,
4.394311471104074,
3.106998403649751e-16
],
[
0,
0,
7.77671
]
] | {
"object": {
"material_id": "mp-10359",
"formation_energy_per_atom": -0.3349435684615379,
"band_gap": 0,
"pretty_formula": "Zr(CoGe)6",
"e_above_hull": 0.0061447677283625,
"elements": "['Co', 'Ge', 'Zr']",
"spacegroup.number": 191
}
} |
[
[
0,
0,
0
],
[
0.25,
0.75,
0.5
],
[
0.146489,
0.989913,
0.402629
],
[
0.587285,
0.74386,
0.597371
],
[
0.010087,
0.412715,
0.156575
],
[
0.25614,
0.853511,
0.843425
]
] | [
31,
15,
8,
8,
8,
8
] | [
[
4.423478100090808,
0,
-2.6397744743181173
],
[
-1.425937329264326,
4.187345368487475,
-2.6397744743181173
],
[
0,
0,
5.15126856
]
] | {
"object": {
"material_id": "mp-677335",
"formation_energy_per_atom": -2.592269545138888,
"band_gap": 4.8469,
"pretty_formula": "GaPO4",
"e_above_hull": 0,
"elements": "['Ga', 'P', 'O']",
"spacegroup.number": 82
}
} |
[
[
0,
0,
0
],
[
0.6666666666666666,
0.3333333333333333,
0.5
],
[
0.3333333333333333,
0.6666666666666666,
0.5
]
] | [
68,
31,
31
] | [
[
4.19784799,
0,
2.570440552130325e-16
],
[
-2.098923986751442,
3.635443005327751,
2.570440552130325e-16
],
[
0,
0,
4.066542
]
] | {
"object": {
"material_id": "mp-2422",
"formation_energy_per_atom": -0.6098277649999998,
"band_gap": 0,
"pretty_formula": "ErGa2",
"e_above_hull": 0,
"elements": "['Er', 'Ga']",
"spacegroup.number": 191
}
} |
[
[
0,
0.5,
0.725606
],
[
0.5,
0,
0.274394
],
[
0,
0.5,
0.366476
],
[
0.5,
0,
0.633524
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | [
57,
57,
52,
52,
52,
52
] | [
[
4.559657,
0,
2.791984675129911e-16
],
[
-2.791984675129911e-16,
4.559657,
2.791984675129911e-16
],
[
0,
0,
9.291893
]
] | {
"object": {
"material_id": "mp-1329",
"formation_energy_per_atom": -1.6797283466666666,
"band_gap": 0,
"pretty_formula": "LaTe2",
"e_above_hull": 0.0029458170833374,
"elements": "['La', 'Te']",
"spacegroup.number": 129
}
} |
[
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0.625046,
0.625046,
0.124861
],
[
0.625046,
0.124861,
0.625046
],
[
0.124861,
0.625046,
0.625046
],
[
0.625046,
0.625046,
0.625046
]
] | [
20,
57,
13,
13,
13,
13
] | [
[
4.952658832243219,
0,
2.8594189100000005
],
[
1.6508862774144064,
4.66941152691017,
2.8594189100000005
],
[
0,
0,
5.71883782
]
] | {
"object": {
"material_id": "mp-1227048",
"formation_energy_per_atom": -0.3942770458333336,
"band_gap": 0,
"pretty_formula": "CaLaAl4",
"e_above_hull": 0.0201760816666665,
"elements": "['Al', 'Ca', 'La']",
"spacegroup.number": 216
}
} |
[
[
0,
0.5,
0.252074
],
[
0.5,
0,
0.747926
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.862348
],
[
0.5,
0,
0.137652
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.620722
],
... | [
58,
58,
33,
33,
33,
33,
45,
45,
45,
45
] | [
[
4.303949,
0,
2.635408683271726e-16
],
[
-2.635408683271726e-16,
4.303949,
2.635408683271726e-16
],
[
0,
0,
10.02689
]
] | {
"object": {
"material_id": "mp-1087498",
"formation_energy_per_atom": -0.9227181180000004,
"band_gap": 0,
"pretty_formula": "Ce(AsRh)2",
"e_above_hull": 0,
"elements": "['As', 'Ce', 'Rh']",
"spacegroup.number": 129
}
} |
[
[
0.6666666666666666,
0.3333333333333333,
0.585616
],
[
0.6666666666666666,
0.3333333333333333,
0.245592
],
[
0.3333333333333333,
0.6666666666666666,
0.762642
],
[
0.3333333333333333,
0.6666666666666666,
0.409614
],
[
0.3333333333333333,
0.6666... | [
22,
13,
13,
24,
24,
24,
6,
6
] | [
[
2.89196375,
0,
1.770817074843838e-16
],
[
-1.445981623218777,
2.5045142196896495,
1.770817074843838e-16
],
[
0,
0,
12.938317
]
] | {
"object": {
"material_id": "mp-1217049",
"formation_energy_per_atom": -0.3013047441666678,
"band_gap": 0,
"pretty_formula": "TiAl2Cr3C2",
"e_above_hull": 0.0202121757499984,
"elements": "['Al', 'C', 'Cr', 'Ti']",
"spacegroup.number": 156
}
} |
[
[
0.78015537,
0.58533543,
0.15102717
],
[
0.21984463,
0.41466457,
0.84897283
],
[
0.72761057,
0.20927156,
0.98160583
],
[
0.27238943,
0.79072844,
0.01839417
],
[
0.73544089,
0.48967992,
0.56679802
],
[
0.26455911,
0.51032008,
... | [
20,
20,
20,
20,
20,
20,
20,
20,
76,
76,
7,
7,
7,
7,
7,
7,
7,
7
] | [
[
5.9719516051883135,
0,
1.2258368511201292
],
[
1.667701269738488,
5.3572062827727835,
2.2450475863769164
],
[
0,
0,
8.70921323
]
] | {
"object": {
"material_id": "mp-1246504",
"formation_energy_per_atom": -0.7824088844444448,
"band_gap": 0,
"pretty_formula": "Ca4OsN4",
"e_above_hull": 0.0061669848611112,
"elements": "['Ca', 'N', 'Os']",
"spacegroup.number": 2
}
} |
[
[
0.18371,
0.588771,
0.369531
],
[
0.190823,
0.092134,
0.37178
],
[
0.813539,
0.406363,
0.631872
],
[
0.818504,
0.904524,
0.626953
],
[
0.489816,
0.360026,
0.999626
],
[
0.759532,
0.791897,
0.000326
],
[
0.376174,
... | [
57,
57,
57,
57,
33,
33,
16,
16,
16,
16,
16,
8,
8,
8,
8
] | [
[
4.125840936242509,
0,
-0.8854597078323442
],
[
-0.6568300321203124,
8.107356984289682,
-1.7274886932562394
],
[
0,
0,
9.69501459
]
] | {
"object": {
"material_id": "mp-1223144",
"formation_energy_per_atom": -2.481008626375001,
"band_gap": 1.3548999999999998,
"pretty_formula": "La4As2S5O4",
"e_above_hull": 0.0353299637083317,
"elements": "['As', 'La', 'O', 'S']",
"spacegroup.number": 1
}
} |
[
[
0.125,
0.625,
0.625
],
[
0.625,
0.125,
0.625
],
[
0.625,
0.625,
0.125
],
[
0.001423,
0.001423,
0.001423
],
[
0.248577,
0.248577,
0.248577
],
[
0.625,
0.625,
0.625
],
[
0.383496,
0.383496,
0.383496
],
[
... | [
25,
25,
25,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.1914713516665625,
0,
2.935686473438332
],
[
1.7124744947348918,
4.900899552991464,
2.9356864070813655
],
[
0,
0,
5.96402862
]
] | {
"object": {
"material_id": "mp-33737",
"formation_energy_per_atom": -1.4737661195566514,
"band_gap": 0,
"pretty_formula": "Mn3Cu3O8",
"e_above_hull": 0.038378194866067,
"elements": "['Cu', 'Mn', 'O']",
"spacegroup.number": 166
}
} |
[
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | [
71,
71,
30,
77
] | [
[
4.180895643104298,
0,
2.4138412250000005
],
[
1.3936318810347663,
3.9417862142297877,
2.4138412250000005
],
[
0,
0,
4.82768245
]
] | {
"object": {
"material_id": "mp-865260",
"formation_energy_per_atom": -0.7147541324999995,
"band_gap": 0,
"pretty_formula": "Lu2ZnIr",
"e_above_hull": 0,
"elements": "['Ir', 'Lu', 'Zn']",
"spacegroup.number": 225
}
} |
[
[
0.319953,
0.819953,
0.5
],
[
0.819953,
0.680047,
0.5
],
[
0.180047,
0.319953,
0.5
],
[
0.680047,
0.180047,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.382827,
0.117173,
0
],
[
0.882827,
0.382827,
... | [
57,
57,
57,
57,
49,
49,
32,
32,
32,
32
] | [
[
7.726296,
0,
4.730991832832499e-16
],
[
-4.730991832832499e-16,
7.726296,
4.730991832832499e-16
],
[
0,
0,
4.459954
]
] | {
"object": {
"material_id": "mp-21288",
"formation_energy_per_atom": -0.7662357409999998,
"band_gap": 0,
"pretty_formula": "La2InGe2",
"e_above_hull": 0,
"elements": "['Ge', 'In', 'La']",
"spacegroup.number": 127
}
} |
[
[
0.696638,
0.696638,
0.232687
],
[
0.369656,
0.369656,
0.070283
],
[
0.634347,
0.634347,
0.584487
],
[
0.653498,
0.653498,
0.93342
],
[
0.302155,
0.302155,
0.749754
],
[
0.36349,
0.36349,
0.439111
],
[
0.750236,
... | [
3,
3,
25,
25,
25,
25,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9
] | [
[
5.419061759936098,
0,
0.21301550219047566
],
[
3.998171406893541,
3.6579852048772215,
0.21301550219047566
],
[
0,
0,
9.92997148
]
] | {
"object": {
"material_id": "mp-753780",
"formation_energy_per_atom": -2.533001261461925,
"band_gap": 0,
"pretty_formula": "LiMn2O2F3",
"e_above_hull": 0.0487928459374966,
"elements": "['F', 'Li', 'Mn', 'O']",
"spacegroup.number": 8
}
} |
[
[
0.886317,
0.113683,
0.01535
],
[
0.113683,
0.886317,
0.51535
],
[
0.357876,
0.642124,
0.324625
],
[
0.642124,
0.357876,
0.824625
],
[
0.625827,
0.374173,
0.181066
],
[
0.374173,
0.625827,
0.681066
],
[
0.540257,
... | [
20,
20,
68,
68,
68,
68,
16,
16,
16,
16,
16,
16,
16,
16
] | [
[
6.69009846,
0,
4.096503832509818e-16
],
[
-5.570181986238428,
3.705467587859769,
4.096503832509818e-16
],
[
0,
0,
13.2382
]
] | {
"object": {
"material_id": "mp-1214096",
"formation_energy_per_atom": -2.3736038332142857,
"band_gap": 1.4382999999999997,
"pretty_formula": "Ca(ErS2)2",
"e_above_hull": 0.0134870228571424,
"elements": "['Ca', 'Er', 'S']",
"spacegroup.number": 36
}
} |
[
[
0.490589,
0.509411,
0.25
],
[
0.509411,
0.490589,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.399877,
0.600123,
0.423851
],
[
0.600123,
0.399877,
0.576149
],
[
0.600123,
0.399877,
0.923851
],
[
0.399877... | [
41,
41,
28,
28,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | [
[
7.12449842,
0,
4.3624970927916877e-16
],
[
-6.159551124266967,
3.5802803918302333,
4.3624970927916877e-16
],
[
0,
0,
15.270289
]
] | {
"object": {
"material_id": "mp-8999",
"formation_energy_per_atom": -0.6376876899999999,
"band_gap": 0,
"pretty_formula": "NbNiTe5",
"e_above_hull": 0,
"elements": "['Nb', 'Ni', 'Te']",
"spacegroup.number": 63
}
} |
[
[
0,
0.269417,
0.119113
],
[
0.730583,
0,
0.880887
],
[
0.269417,
0,
0.880887
],
[
0,
0.730583,
0.119113
],
[
0,
0,
0.5
],
[
0,
0.19227,
0.356677
],
[
0.80773,
0,
0.643323
],
[
0.19227,
0,
0.6... | [
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
6.967421,
0,
4.2663149129810254e-16
],
[
-4.2663149129810254e-16,
6.967421,
4.2663149129810254e-16
],
[
0,
0,
6.471976
]
] | {
"object": {
"material_id": "mp-600001",
"formation_energy_per_atom": -3.2418866220000004,
"band_gap": 5.4925,
"pretty_formula": "SiO2",
"e_above_hull": 0.0252925713333329,
"elements": "['O', 'Si']",
"spacegroup.number": 115
}
} |
[
[
0.34087,
0.34087,
0.552314
],
[
0.043448,
0.043448,
0.196826
],
[
0.956552,
0.956552,
0.803174
],
[
0.65913,
0.65913,
0.447686
],
[
0.668234,
0.668234,
0.875641
],
[
0.331766,
0.331766,
0.124359
],
[
0.147045,
... | [
63,
63,
63,
63,
35,
35,
8,
8,
8,
8
] | [
[
5.815872310649206,
0,
3.476796727289571
],
[
4.439950743442087,
3.7564888033353947,
3.476796727289571
],
[
0,
0,
9.73797366
]
] | {
"object": {
"material_id": "mp-605786",
"formation_energy_per_atom": -3.078559180500001,
"band_gap": 0,
"pretty_formula": "Eu2BrO2",
"e_above_hull": 0,
"elements": "['Br', 'Eu', 'O']",
"spacegroup.number": 12
}
} |
[
[
0.257933,
0.257933,
0.257933
],
[
0.757933,
0.757933,
0.757933
],
[
0.997781,
0.997781,
0.997781
],
[
0.497781,
0.497781,
0.497781
],
[
0.849576,
0.231035,
0.645394
],
[
0.731035,
0.349576,
0.145394
],
[
0.349576,
... | [
57,
57,
47,
47,
8,
8,
8,
8,
8,
8
] | [
[
5.075172659056751,
0,
2.662313262808084
],
[
1.609800822930874,
4.813098672344902,
2.662313262808084
],
[
0,
0,
5.73108061
]
] | {
"object": {
"material_id": "mp-768308",
"formation_energy_per_atom": -2.090670400333333,
"band_gap": 0,
"pretty_formula": "LaAgO3",
"e_above_hull": 0.0358190294583344,
"elements": "['Ag', 'La', 'O']",
"spacegroup.number": 161
}
} |
[
[
0,
0,
0
],
[
0.356929,
0.21373,
0.856801
],
[
0.643071,
0.78627,
0.143199
],
[
0.643071,
0.499872,
0.856801
],
[
0.356929,
0.500128,
0.143199
],
[
0.21373,
0.856801,
0.356929
],
[
0.78627,
0.143199,
0.64307... | [
60,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
76,
76,
76,
76
] | [
[
6.639395838139377,
0,
-2.3473809094796225
],
[
-3.319697917965801,
5.749885462246706,
-2.3473809094796225
],
[
0,
0,
7.04214273
]
] | {
"object": {
"material_id": "mp-1188451",
"formation_energy_per_atom": -0.5905948276470584,
"band_gap": 0,
"pretty_formula": "Nd(P3Os)4",
"e_above_hull": 0,
"elements": "['Nd', 'Os', 'P']",
"spacegroup.number": 204
}
} |
[
[
0.644745,
0.355255,
0
],
[
0.356444,
0.643556,
0
],
[
0.854236,
0.145764,
0.5
],
[
0.13369,
0.86631,
0.5
],
[
0.500069,
0.499931,
0.5
],
[
0.000323,
0.999677,
0
],
[
0.250108,
0.237496,
0.261191
],
[
... | [
38,
38,
38,
66,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
6.71531732,
0,
4.111945930598391e-16
],
[
-4.4641273577261416,
5.016677550161361,
4.111945930598391e-16
],
[
0,
0,
5.525778
]
] | {
"object": {
"material_id": "mp-1218420",
"formation_energy_per_atom": -2.868346974704435,
"band_gap": 0,
"pretty_formula": "Sr3DyMn2O8",
"e_above_hull": 0.0296101393809777,
"elements": "['Dy', 'Mn', 'O', 'Sr']",
"spacegroup.number": 38
}
} |
[
[
0.892938,
0.892938,
0.892938
],
[
0.607062,
0.5,
0
],
[
0,
0.607062,
0.5
],
[
0.5,
0,
0.607062
],
[
0.100817,
0.5,
0
],
[
0.399183,
0.399183,
0.399183
],
[
0,
0.100817,
0.5
],
[
0.5,
0,
0.10... | [
57,
57,
57,
57,
39,
39,
39,
39,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | [
[
6.977781411161959,
0,
-2.467018276119767
],
[
-3.4888907044208306,
6.042935964790898,
-2.467018276119767
],
[
0,
0,
7.40105483
]
] | {
"object": {
"material_id": "mp-1222904",
"formation_energy_per_atom": -0.1826963828333333,
"band_gap": 0,
"pretty_formula": "LaYC3",
"e_above_hull": 0.0538567804999905,
"elements": "['C', 'La', 'Y']",
"spacegroup.number": 199
}
} |
[
[
0,
0,
0
],
[
0.6666666666666666,
0.3333333333333333,
0.349388
],
[
0.3333333333333333,
0.6666666666666666,
0.650612
],
[
0.6666666666666666,
0.3333333333333333,
0.748469
],
[
0.3333333333333333,
0.6666666666666666,
0.251531
]
] | [
71,
13,
13,
32,
32
] | [
[
4.28256604,
0,
2.6223153965115776e-16
],
[
-2.1412830640170557,
3.7088109586112648,
2.6223153965115776e-16
],
[
0,
0,
6.444772
]
] | {
"object": {
"material_id": "mp-7158",
"formation_energy_per_atom": -0.3597788440000002,
"band_gap": 0,
"pretty_formula": "Lu(AlGe)2",
"e_above_hull": 0.0006577139999972,
"elements": "['Al', 'Ge', 'Lu']",
"spacegroup.number": 164
}
} |
[
[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.728857,
0.728857,
0.728857
],
[
0.271143,
0.271143,
0.271143
]
] | [
28,
28,
28,
82,
82,
16,
16
] | [
[
4.906515499950658,
0,
2.7942502755015997
],
[
1.6242881420698458,
4.629857706537789,
2.7942502755015997
],
[
0,
0,
5.64639109
]
] | {
"object": {
"material_id": "mp-22596",
"formation_energy_per_atom": -0.4646175166071425,
"band_gap": 0,
"pretty_formula": "Ni3(PbS)2",
"e_above_hull": 0.0043236078571435,
"elements": "['Ni', 'Pb', 'S']",
"spacegroup.number": 166
}
} |
[
[
0.75,
0.289027,
0.641219
],
[
0.25,
0.710973,
0.358781
],
[
0.75,
0.85562,
0.228118
],
[
0.25,
0.14438,
0.771882
],
[
0.845371,
0.427959,
0.153286
],
[
0.345371,
0.572041,
0.846714
],
[
0.154629,
0.572041,
... | [
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
[
12.257145,
0,
7.505336695467492e-16
],
[
-3.6999120426381095e-16,
6.042414915409296,
3.102218527460673
],
[
0,
0,
7.16303242
]
] | {
"object": {
"material_id": "mp-7260",
"formation_energy_per_atom": -0.4284752337731474,
"band_gap": 2.6135,
"pretty_formula": "P4S5",
"e_above_hull": 0.0170023296527785,
"elements": "['P', 'S']",
"spacegroup.number": 11
}
} |
[
[
0.3333333333333333,
0.6666666666666666,
0.5
],
[
0.6666666666666666,
0.3333333333333333,
0.5
],
[
0,
0,
0
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0
],
[
0.300944,
0,
0.5
],
[
0.699056,
0,
... | [
64,
64,
64,
13,
13,
13,
13,
13,
13,
13,
13,
13,
28,
28,
28,
28,
28,
28
] | [
[
9.10288195,
0,
5.573907621541859e-16
],
[
-4.551440922715794,
7.883327046537129,
5.573907621541859e-16
],
[
0,
0,
4.076029
]
] | {
"object": {
"material_id": "mp-1212604",
"formation_energy_per_atom": -0.6444491272222221,
"band_gap": 0,
"pretty_formula": "GdAl3Ni2",
"e_above_hull": 0,
"elements": "['Al', 'Gd', 'Ni']",
"spacegroup.number": 191
}
} |
[
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.765202,
0.234798,
0.234798
],
[
0.234798,
0.234798,
0.765202
],
[
0.234798,
0.765202,
0.765202
],
[
0.234798,
0.7652... | [
55,
55,
81,
49,
53,
53,
53,
53,
53,
53
] | [
[
7.7153721713031125,
0,
4.4544722000000005
],
[
2.5717907237677045,
7.274122642275211,
4.4544722000000005
],
[
0,
0,
8.9089444
]
] | {
"object": {
"material_id": "mp-1112107",
"formation_energy_per_atom": -1.17886331091954,
"band_gap": 1.4066999999999998,
"pretty_formula": "Cs2TlInI6",
"e_above_hull": 0.0394969597500001,
"elements": "['Cs', 'I', 'In', 'Tl']",
"spacegroup.number": 225
}
} |
[
[
0.600105,
0.700009,
0.142197
],
[
0.100105,
0.642197,
0.200009
],
[
0.642197,
0.200009,
0.100105
],
[
0.142197,
0.600105,
0.700009
],
[
0.700009,
0.142197,
0.600105
],
[
0.200009,
0.100105,
0.642197
],
[
0.397897,
... | [
3,
3,
3,
3,
3,
3,
23,
23,
16,
16,
16,
16,
16,
16
] | [
[
6.290877574682688,
0,
-2.480518175445388
],
[
-3.644463401656752,
5.127672685890748,
-2.480518175445388
],
[
0,
0,
6.76225659
]
] | {
"object": {
"material_id": "mp-1177470",
"formation_energy_per_atom": -1.3474979491964294,
"band_gap": 0,
"pretty_formula": "Li3VS3",
"e_above_hull": 0.0748731043877564,
"elements": "['Li', 'S', 'V']",
"spacegroup.number": 161
}
} |
[
[
0.974661,
0.59601,
0.722289
],
[
0.722289,
0.974661,
0.59601
],
[
0.59601,
0.722289,
0.974661
],
[
0.025339,
0.40399,
0.277711
],
[
0.277711,
0.025339,
0.40399
],
[
0.40399,
0.277711,
0.025339
],
[
0,
0,
0
... | [
67,
67,
67,
67,
67,
67,
46,
46,
46,
46,
46,
46,
46,
46
] | [
[
7.155695212318586,
0,
-3.2296327002737715
],
[
-5.000996408281079,
5.118008293854054,
-3.2296327002737715
],
[
0,
0,
7.85076435
]
] | {
"object": {
"material_id": "mp-1104206",
"formation_energy_per_atom": -0.954943138571428,
"band_gap": 0,
"pretty_formula": "Ho3Pd4",
"e_above_hull": 0,
"elements": "['Ho', 'Pd']",
"spacegroup.number": 148
}
} |
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | [
28,
28,
28,
51
] | [
[
3.725882,
0,
2.2814447326503694e-16
],
[
-2.2814447326503694e-16,
3.725882,
2.2814447326503694e-16
],
[
0,
0,
3.725882
]
] | {
"object": {
"material_id": "mp-976847",
"formation_energy_per_atom": -0.1886108124999994,
"band_gap": 0,
"pretty_formula": "Ni3Sb",
"e_above_hull": 0.0082945224999999,
"elements": "['Ni', 'Sb']",
"spacegroup.number": 221
}
} |
[
[
0.478891,
0.147751,
0.33114
],
[
0.521109,
0.852249,
0.66886
],
[
0.183389,
0.352249,
0.83114
],
[
0.816611,
0.647751,
0.16886
],
[
0,
0.75,
0.75
],
[
0,
0.25,
0.25
],
[
0.749592,
0.411019,
0.338573
],
... | [
55,
55,
55,
55,
27,
27,
16,
16,
16,
16
] | [
[
6.6525121208862705,
0,
-5.248788147777456
],
[
-1.1185315778210714,
5.7033546680626,
-6.166549049386822
],
[
0,
0,
8.47382408
]
] | {
"object": {
"material_id": "mp-561830",
"formation_energy_per_atom": -0.944371399422414,
"band_gap": 0.0321000000000002,
"pretty_formula": "Cs2CoS2",
"e_above_hull": 0.0341698225000008,
"elements": "['Cs', 'Co', 'S']",
"spacegroup.number": 72
}
} |
[
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0.742533,
0.742533,
0.742533
],
[
0.74... | [
3,
3,
3,
3,
26,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.096306534874196,
0,
2.9776199778782675
],
[
1.7088740682919394,
4.8012591802693585,
2.9776199778782675
],
[
0,
0,
5.90242056
]
] | {
"object": {
"material_id": "mp-756375",
"formation_energy_per_atom": -1.5171168558333328,
"band_gap": 0,
"pretty_formula": "Li4FeCu3O8",
"e_above_hull": 0.0570541867187497,
"elements": "['Cu', 'Fe', 'Li', 'O']",
"spacegroup.number": 166
}
} |
[
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0,
0.750753
],
[
0,
0.5,
0.249247
],
[
0,
0,
0.916524
],
[
0.5,
0.5,
0.415474
],
[
0,
0.5,
0.835262
],
[
0.5,
0,
0.333774
],
[
0,
0,
0.08... | [
20,
57,
57,
57,
14,
14,
14,
14,
14,
14,
14,
14
] | [
[
4.264843,
0,
2.6114631644079975e-16
],
[
-2.6114631644079975e-16,
4.264843,
2.6114631644079975e-16
],
[
0,
0,
14.161535
]
] | {
"object": {
"material_id": "mp-1227076",
"formation_energy_per_atom": -0.5381716429166671,
"band_gap": 0,
"pretty_formula": "CaLa3Si8",
"e_above_hull": 0.0067972104166669,
"elements": "['Ca', 'La', 'Si']",
"spacegroup.number": 115
}
} |
[
[
0,
0.5,
0.846106
],
[
0.5,
0,
0.153894
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.297683
],
[
0.5,
0,
0.702317
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] | [
90,
90,
47,
47,
15,
15,
8,
8
] | [
[
3.993429,
0,
2.445270021236108e-16
],
[
-2.445270021236108e-16,
3.993429,
2.445270021236108e-16
],
[
0,
0,
8.810656
]
] | {
"object": {
"material_id": "mp-1079993",
"formation_energy_per_atom": -2.0483869112500006,
"band_gap": 0,
"pretty_formula": "ThAgPO",
"e_above_hull": 0.0096451334090907,
"elements": "['Ag', 'O', 'P', 'Th']",
"spacegroup.number": 129
}
} |
[
[
0.738032,
0.107592,
0.5
],
[
0.892408,
0.738032,
0
],
[
0.261968,
0.892408,
0.5
],
[
0.107592,
0.261968,
0
],
[
0.594598,
0.30899,
0
],
[
0.30899,
0.405402,
0.5
],
[
0.405402,
0.69101,
0
],
[
0.6910... | [
57,
57,
57,
57,
46,
46,
46,
46,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
6.753072,
0,
4.1350640046058077e-16
],
[
-4.1350640046058077e-16,
6.753072,
4.1350640046058077e-16
],
[
0,
0,
5.666664
]
] | {
"object": {
"material_id": "mp-560340",
"formation_energy_per_atom": -2.572202741111113,
"band_gap": 1.1456999999999995,
"pretty_formula": "La2Pd2O5",
"e_above_hull": 0,
"elements": "['La', 'Pd', 'O']",
"spacegroup.number": 84
}
} |
[
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.732862,
0.267138,
0.267138
],
[
0.267138,
0.267138,
0.732862
],
[
0.267138,
0.732862,
0.732862
],
[
0.267138,
0.7328... | [
55,
55,
81,
29,
9,
9,
9,
9,
9,
9
] | [
[
5.499653155885381,
0,
3.1752262300000007
],
[
1.8332177186284606,
5.185122720934067,
3.1752262300000007
],
[
0,
0,
6.35045246
]
] | {
"object": {
"material_id": "mp-1112637",
"formation_energy_per_atom": -2.3806594794195406,
"band_gap": 0,
"pretty_formula": "Cs2TlCuF6",
"e_above_hull": 0.0427765415000003,
"elements": "['Cs', 'Cu', 'F', 'Tl']",
"spacegroup.number": 225
}
} |
[
[
0.791728,
0.75,
0.75
],
[
0.208272,
0.25,
0.75
],
[
0.208272,
0.25,
0.25
],
[
0.791728,
0.75,
0.25
],
[
0.073667,
0.655001,
0.126351
],
[
0.926333,
0.155001,
0.626351
],
[
0.073667,
0.844999,
0.626351
],
... | [
29,
29,
29,
29,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
35,
35,
35,
35
] | [
[
4.987981,
0,
3.0542574829289074e-16
],
[
-4.645475971494838e-16,
7.586638,
4.645475971494838e-16
],
[
0,
0,
14.478317
]
] | {
"object": {
"material_id": "mp-28741",
"formation_energy_per_atom": -0.5358392019062499,
"band_gap": 1.2244000000000002,
"pretty_formula": "CuSe3Br",
"e_above_hull": 0,
"elements": "['Br', 'Cu', 'Se']",
"spacegroup.number": 53
}
} |
[
[
0.203167,
0.703167,
0.5
],
[
0.631752,
0.631752,
0
],
[
0.645011,
0.333426,
0.311585
],
[
0.021841,
0.333426,
0.688415
],
[
0.784106,
0.001949,
0.782157
],
[
0.219792,
0.001949,
0.217843
]
] | [
63,
63,
32,
32,
79,
79
] | [
[
5.786006820734515,
0,
-1.2580277149817007
],
[
-1.4664045925131786,
4.0107722469418565,
-4.101691384717486
],
[
0,
0,
5.92119149
]
] | {
"object": {
"material_id": "mp-9293",
"formation_energy_per_atom": -0.7353557149999995,
"band_gap": 0,
"pretty_formula": "EuGeAu",
"e_above_hull": 0,
"elements": "['Au', 'Eu', 'Ge']",
"spacegroup.number": 44
}
} |
[
[
0.158906,
0.653675,
0.5
],
[
0.841094,
0.346325,
0.5
],
[
0.653675,
0.841094,
0.5
],
[
0.346325,
0.158906,
0.5
],
[
0.158906,
0.346325,
0
],
[
0.841094,
0.653675,
0
],
[
0.653675,
0.158906,
0
],
[
0... | [
72,
72,
72,
72,
72,
72,
72,
72,
29,
29,
15,
15
] | [
[
6.487719,
0,
3.972582153558734e-16
],
[
-3.972582153558734e-16,
6.487719,
3.972582153558734e-16
],
[
0,
0,
5.215538
]
] | {
"object": {
"material_id": "mp-1103352",
"formation_energy_per_atom": -0.5304184822222217,
"band_gap": 0,
"pretty_formula": "Hf4CuP",
"e_above_hull": 0.0548438592628208,
"elements": "['Cu', 'Hf', 'P']",
"spacegroup.number": 124
}
} |
[
[
0,
0,
0
],
[
0.6666666666666666,
0.3333333333333333,
0.359393
],
[
0.3333333333333333,
0.6666666666666666,
0.640607
],
[
0.6666666666666666,
0.3333333333333333,
0.748453
],
[
0.3333333333333333,
0.6666666666666666,
0.251547
]
] | [
40,
29,
29,
15,
15
] | [
[
3.82115449,
0,
2.3397823076130183e-16
],
[
-1.9105777336219145,
3.309216578018929,
2.3397823076130183e-16
],
[
0,
0,
6.166242
]
] | {
"object": {
"material_id": "mp-8219",
"formation_energy_per_atom": -0.6591138693333335,
"band_gap": 0,
"pretty_formula": "Zr(CuP)2",
"e_above_hull": 0,
"elements": "['Zr', 'Cu', 'P']",
"spacegroup.number": 164
}
} |
[
[
0,
0,
0
],
[
0.3333333333333333,
0.6666666666666666,
0.638674
],
[
0.6666666666666666,
0.3333333333333333,
0.361326
],
[
0.6666666666666666,
0.3333333333333333,
0.760945
],
[
0.3333333333333333,
0.6666666666666666,
0.239055
]
] | [
20,
48,
48,
15,
15
] | [
[
4.32124033,
0,
2.6459965692404764e-16
],
[
-2.1606204974560135,
3.7423037096942626,
2.6459965692404764e-16
],
[
0,
0,
7.072276
]
] | {
"object": {
"material_id": "mp-9570",
"formation_energy_per_atom": -0.5631161293333335,
"band_gap": 0.8209000000000004,
"pretty_formula": "Ca(CdP)2",
"e_above_hull": 0,
"elements": "['Ca', 'Cd', 'P']",
"spacegroup.number": 164
}
} |
[
[
0.663759,
0.663759,
0.761829
],
[
0.336241,
0.336241,
0.238171
],
[
0.764647,
0.235353,
0.5
],
[
0.235353,
0.764647,
0.5
],
[
0.810663,
0.189337,
0
],
[
0.189337,
0.810663,
0
],
[
0.740401,
0.740401,
0.1951... | [
37,
37,
37,
37,
73,
73,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
6.475411099694802,
0,
0.4014054704252061
],
[
0.7728027279144063,
6.429130956340733,
0.4014054704252061
],
[
0,
0,
8.27244152
]
] | {
"object": {
"material_id": "mp-3033",
"formation_energy_per_atom": -3.034161962,
"band_gap": 3.5455,
"pretty_formula": "RbTaO3",
"e_above_hull": 0,
"elements": "['Rb', 'Ta', 'O']",
"spacegroup.number": 12
}
} |
[
[
0.003111,
0.996889,
0
],
[
0.669967,
0.330033,
0
],
[
0.223619,
0.776381,
0.5
],
[
0.284086,
0.715914,
0
],
[
0.397053,
0.602947,
0
],
[
0.550446,
0.449554,
0.5
],
[
0.117303,
0.882697,
0.5
],
[
0.8... | [
70,
70,
29,
32,
32,
32,
32,
32,
32
] | [
[
11.21437079,
0,
6.866821646212537e-16
],
[
-10.501330658581477,
3.934992581281693,
6.866821646212537e-16
],
[
0,
0,
4.096984
]
] | {
"object": {
"material_id": "mp-1079209",
"formation_energy_per_atom": -0.3111162644444442,
"band_gap": 0,
"pretty_formula": "Yb2CuGe6",
"e_above_hull": 0.0742909283333332,
"elements": "['Cu', 'Ge', 'Yb']",
"spacegroup.number": 38
}
} |
[
[
0.3333333333333333,
0.6666666666666666,
0.75
],
[
0.6666666666666666,
0.3333333333333333,
0.25
],
[
0.145365,
0.290729,
0.25
],
[
0.709271,
0.854635,
0.25
],
[
0.145365,
0.854635,
0.25
],
[
0.854635,
0.709271,
0.75
],
... | [
62,
62,
31,
31,
31,
31,
31,
31
] | [
[
6.38233144,
0,
3.9080508845467585e-16
],
[
-3.19116515951564,
5.527261486007876,
3.9080508845467585e-16
],
[
0,
0,
4.598378
]
] | {
"object": {
"material_id": "mp-867143",
"formation_energy_per_atom": -0.563991138125,
"band_gap": 0,
"pretty_formula": "SmGa3",
"e_above_hull": 0,
"elements": "['Sm', 'Ga']",
"spacegroup.number": 194
}
} |
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
]
] | [
20,
67,
46,
46
] | [
[
4.2991080241183335,
0,
2.4820911750000003
],
[
1.4330360080394446,
4.053237915876764,
2.4820911750000003
],
[
0,
0,
4.96418235
]
] | {
"object": {
"material_id": "mp-1183569",
"formation_energy_per_atom": -0.793353022499999,
"band_gap": 0,
"pretty_formula": "CaHoPd2",
"e_above_hull": 0.0305883186111124,
"elements": "['Ca', 'Ho', 'Pd']",
"spacegroup.number": 225
}
} |
[
[
0.50376012,
0.5253559,
0.25081398
],
[
0.49623988,
0.4746441,
0.74918602
],
[
0,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0.99402646,
0.04011573,
0.25251675
],
[
0.00597354,
0.95988427,
0.74748325
],
[
0.5,
0,
0
],
... | [
56,
56,
20,
20,
63,
63,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.931963847759007,
0,
-0.04681415846943975
],
[
-0.030480351065549152,
5.956889268391321,
-0.0772401721766051
],
[
0,
0,
8.39142769
]
] | {
"object": {
"material_id": "mp-1520996",
"formation_energy_per_atom": -3.0050860745000008,
"band_gap": 0.1995000000000004,
"pretty_formula": "BaCaEuWO6",
"e_above_hull": 0,
"elements": "['Ba', 'Ca', 'Eu', 'O', 'W']",
"spacegroup.number": 2
}
} |
[
[
0.146305,
0.29261,
0.500183
],
[
0.146305,
0.853695,
0.500183
],
[
0.70739,
0.853695,
0.500183
],
[
0.187238,
0.374476,
0.002685
],
[
0.187238,
0.812762,
0.002685
],
[
0.625524,
0.812762,
0.002685
],
[
0.6666666666... | [
41,
41,
41,
41,
41,
41,
41,
16,
16,
16,
16,
16,
16,
16,
16
] | [
[
6.73775389,
0,
4.1256843674155634e-16
],
[
-3.368876833993186,
5.835066097277235,
4.1256843674155634e-16
],
[
0,
0,
6.462689
]
] | {
"object": {
"material_id": "mp-1220475",
"formation_energy_per_atom": -1.228027555,
"band_gap": 0,
"pretty_formula": "Nb7S8",
"e_above_hull": 0.0693944111626017,
"elements": "['Nb', 'S']",
"spacegroup.number": 156
}
} |
[
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.75136758,
0.24863242,
0.24863242
],
[
0.24863242,
0.75136758,
0.75136758
],
[
0.75136758,
0.24863242,
0.75136758
],
[
0.... | [
38,
63,
41,
31,
8,
8,
8,
8,
8,
8
] | [
[
4.893819611387426,
0,
2.8254480700000006
],
[
1.6312732037958086,
4.613937377487685,
2.8254480700000006
],
[
0,
0,
5.65089614
]
] | {
"object": {
"material_id": "mp-1518126",
"formation_energy_per_atom": -3.0325185599166664,
"band_gap": 0.3071000000000001,
"pretty_formula": "SrEuNbGaO6",
"e_above_hull": 0.0326740787222181,
"elements": "['Eu', 'Ga', 'Nb', 'O', 'Sr']",
"spacegroup.number": 216
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.767159
],
[
0.5,
0.5,
0.232841
],
[
0,
0.5,
0.767159
],
[
0,
0.5,
0.232841
],
[
0.5,
0,
0.767159
],
[
0.5,
0,
0.232841
],
[
0.6666666666666666,
0.3333333333333333,
0... | [
67,
25,
25,
25,
25,
25,
25,
50,
50,
50,
50,
32,
32
] | [
[
5.34758572,
0,
3.274451867582047e-16
],
[
-2.6737925787160157,
4.63114524483427,
3.274451867582047e-16
],
[
0,
0,
8.669267
]
] | {
"object": {
"material_id": "mp-1212048",
"formation_energy_per_atom": -0.2262893028912469,
"band_gap": 0,
"pretty_formula": "HoMn6(Sn2Ge)2",
"e_above_hull": 0,
"elements": "['Ge', 'Ho', 'Mn', 'Sn']",
"spacegroup.number": 191
}
} |
[
[
0.996002,
0.996002,
0.998881
],
[
0.478154,
0.478154,
0.467175
],
[
0.494243,
0.023648,
0.481393
],
[
0.500325,
0.500325,
0.007507
],
[
0.023648,
0.494243,
0.481393
]
] | [
19,
32,
17,
17,
17
] | [
[
5.355476854469345,
0,
0.08564250950584074
],
[
0.07770990589413804,
5.354913025370514,
0.08564250950584074
],
[
0,
0,
5.33510833
]
] | {
"object": {
"material_id": "mp-998231",
"formation_energy_per_atom": -1.6316517836,
"band_gap": 2.5104,
"pretty_formula": "KGeCl3",
"e_above_hull": 0.0282228929999996,
"elements": "['Cl', 'Ge', 'K']",
"spacegroup.number": 8
}
} |
[
[
0,
0,
0.229853
],
[
0,
0,
0.770147
],
[
0.3333333333333333,
0.6666666666666666,
0.5
],
[
0.6666666666666666,
0.3333333333333333,
0
]
] | [
25,
25,
51,
33
] | [
[
3.84665616,
0,
2.355397576882225e-16
],
[
-1.9233282398910128,
3.331301861870774,
2.355397576882225e-16
],
[
0,
0,
5.666906
]
] | {
"object": {
"material_id": "mp-1221528",
"formation_energy_per_atom": -0.1475229552155168,
"band_gap": 0,
"pretty_formula": "Mn2SbAs",
"e_above_hull": 0.0509378775,
"elements": "['As', 'Mn', 'Sb']",
"spacegroup.number": 187
}
} |
[
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
69,
69,
30,
44
] | [
[
4.201032898805796,
0,
2.4254674750000005
],
[
1.400344299601932,
3.9607718009778097,
2.4254674750000005
],
[
0,
0,
4.85093495
]
] | {
"object": {
"material_id": "mp-865351",
"formation_energy_per_atom": -0.4187535295833333,
"band_gap": 0,
"pretty_formula": "Tm2ZnRu",
"e_above_hull": 0,
"elements": "['Ru', 'Tm', 'Zn']",
"spacegroup.number": 225
}
} |
[
[
0.659549,
0.340451,
0
],
[
0,
0.659549,
0.340451
],
[
0.340451,
0,
0.659549
],
[
0.831962,
0.831962,
0.831962
],
[
0.168038,
0.168038,
0.168038
],
[
0.5,
0.5,
0.5
]
] | [
65,
65,
65,
65,
65,
12
] | [
[
5.45546520190538,
0,
3.764692219876
],
[
1.9761443090174495,
5.0849733764434255,
3.764692219876
],
[
0,
0,
6.62834823
]
] | {
"object": {
"material_id": "mp-1186862",
"formation_energy_per_atom": 0.0150507333333334,
"band_gap": 0,
"pretty_formula": "Tb5Mg",
"e_above_hull": 0.0434902666666676,
"elements": "['Mg', 'Tb']",
"spacegroup.number": 155
}
} |
[
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.75814,
0.24186,
0.24186
],
[
0.24186,
0.24186,
0.75814
],
[
0.24186,
0.75814,
0.75814
],
[
0.24186,
0.75814,
0.2... | [
55,
55,
3,
21,
17,
17,
17,
17,
17,
17
] | [
[
6.375964239467519,
0,
3.6811646700000007
],
[
2.1253214131558402,
6.0113167337738815,
3.6811646700000007
],
[
0,
0,
7.36232934
]
] | {
"object": {
"material_id": "mp-1113004",
"formation_energy_per_atom": -2.4185046124195404,
"band_gap": 3.7721,
"pretty_formula": "Cs2LiScCl6",
"e_above_hull": 0.0112161289999992,
"elements": "['Cl', 'Cs', 'Li', 'Sc']",
"spacegroup.number": 225
}
} |
[
[
0.5,
0,
0.806726
],
[
0,
0.5,
0.193274
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.659158
],
[
0.5,
0,
0.340842
]
] | [
56,
56,
1,
1,
35,
35
] | [
[
4.586028,
0,
2.8081322555000687e-16
],
[
-2.8081322555000687e-16,
4.586028,
2.8081322555000687e-16
],
[
0,
0,
7.463733
]
] | {
"object": {
"material_id": "mp-24424",
"formation_energy_per_atom": -1.6631494358333334,
"band_gap": 3.456,
"pretty_formula": "BaHBr",
"e_above_hull": 0,
"elements": "['Ba', 'Br', 'H']",
"spacegroup.number": 129
}
} |
[
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
21,
21,
13,
44
] | [
[
4.038815446077391,
0,
2.3318111850000003
],
[
1.3462718153591304,
3.8078317198430582,
2.3318111850000003
],
[
0,
0,
4.66362237
]
] | {
"object": {
"material_id": "mp-862546",
"formation_energy_per_atom": -0.5296135487499996,
"band_gap": 0,
"pretty_formula": "Sc2AlRu",
"e_above_hull": 0.0182476946428558,
"elements": "['Sc', 'Al', 'Ru']",
"spacegroup.number": 225
}
} |
[
[
0.722348,
0.708205,
0.689206
],
[
0.277652,
0.291795,
0.310794
],
[
0.795069,
0.289493,
0.577557
],
[
0.204931,
0.710507,
0.422443
],
[
0.990333,
0.423206,
0.797672
],
[
0.009667,
0.576794,
0.202328
],
[
0.661952,
... | [
23,
23,
1,
1,
1,
1,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
6.0252084362049905,
0,
-1.19938902400731
],
[
-3.0437144967775165,
5.496964063652685,
-0.231074470095903
],
[
0,
0,
6.44461629
]
] | {
"object": {
"material_id": "mp-697501",
"formation_energy_per_atom": -1.6242303619270828,
"band_gap": 0,
"pretty_formula": "VH2SeO5",
"e_above_hull": 0.0249223529166551,
"elements": "['H', 'O', 'Se', 'V']",
"spacegroup.number": 2
}
} |
[
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.260312,
0.260312,
0.260312
],
[
0.769624,
0.241454,
0.769624
... | [
3,
3,
3,
25,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.101965075678452,
0,
3.023592233352773
],
[
1.7227958409522448,
4.802293423338507,
3.023592233352773
],
[
0,
0,
5.93061238
]
] | {
"object": {
"material_id": "mp-756390",
"formation_energy_per_atom": -1.464257660528736,
"band_gap": 0.0485999999999999,
"pretty_formula": "Li3MnCu3O8",
"e_above_hull": 0.0729301405666653,
"elements": "['Cu', 'Li', 'Mn', 'O']",
"spacegroup.number": 166
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | [
59,
12,
48,
48
] | [
[
4.526899543440903,
0,
2.6136066700000002
],
[
1.5089665144803013,
4.268001819889798,
2.6136066700000002
],
[
0,
0,
5.22721334
]
] | {
"object": {
"material_id": "mp-867178",
"formation_energy_per_atom": -0.3338667762499998,
"band_gap": 0,
"pretty_formula": "PrMgCd2",
"e_above_hull": 0,
"elements": "['Pr', 'Mg', 'Cd']",
"spacegroup.number": 225
}
} |
[
[
0.665959,
0.331918,
0.564158
],
[
0.334041,
0.668082,
0.064158
],
[
0.666816,
0.333632,
0.937455
],
[
0.333184,
0.666368,
0.437455
],
[
0.169736,
0.339473,
0.750337
],
[
0.660341,
0.830029,
0.750621
],
[
0.169688,
... | [
25,
25,
49,
49,
29,
29,
29,
29,
29,
29,
29,
29
] | [
[
4.968863,
0,
3.0425510841758573e-16
],
[
-2.4844309984074706,
4.310550998028604,
3.046470284587765e-16
],
[
0,
0,
7.89676
]
] | {
"object": {
"material_id": "mp-1102046",
"formation_energy_per_atom": 0.0482793953448273,
"band_gap": 0,
"pretty_formula": "MnInCu4",
"e_above_hull": 0.0519086597892721,
"elements": "['Cu', 'In', 'Mn']",
"spacegroup.number": 186
}
} |
[
[
0.50717,
0.465443,
0.25
],
[
0.99283,
0.965443,
0.25
],
[
0.00717,
0.034557,
0.75
],
[
0.49283,
0.534557,
0.75
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.... | [
55,
55,
55,
55,
63,
63,
63,
63,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
[
8.319371,
0,
5.094145533034658e-16
],
[
-5.139603809895608e-16,
8.39361,
5.139603809895608e-16
],
[
0,
0,
11.924717
]
] | {
"object": {
"material_id": "mp-638685",
"formation_energy_per_atom": -2.293614688086207,
"band_gap": 1.0355000000000003,
"pretty_formula": "CsEuBr3",
"e_above_hull": 0,
"elements": "['Br', 'Cs', 'Eu']",
"spacegroup.number": 62
}
} |
[
[
0.317449,
0.317449,
0.292346
],
[
0.682551,
0.682551,
0.707654
],
[
0,
0,
0
],
[
0.014521,
0.014521,
0.760875
],
[
0.985479,
0.985479,
0.239125
],
[
0.334124,
0.334124,
0.539688
],
[
0.665876,
0.665876,
0.4... | [
41,
41,
46,
16,
16,
16,
16,
16,
16
] | [
[
5.7623429761002125,
0,
2.8589889325304245
],
[
4.812978220159943,
3.168570218012768,
2.8589889325304245
],
[
0,
0,
10.21745671
]
] | {
"object": {
"material_id": "mp-1080466",
"formation_energy_per_atom": -1.123423029861112,
"band_gap": 0,
"pretty_formula": "Nb2PdS6",
"e_above_hull": 0,
"elements": "['Nb', 'Pd', 'S']",
"spacegroup.number": 12
}
} |
[
[
0,
0,
0
],
[
0,
0,
0.657742
],
[
0,
0,
0.342258
],
[
0.6666666666666666,
0.3333333333333333,
0
],
[
0.3333333333333333,
0.6666666666666666,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0.5,
... | [
68,
68,
68,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
5,
5,
5,
5
] | [
[
4.9975623,
0,
3.0601243371172424e-16
],
[
-2.498781453663267,
4.328015733475305,
3.0601243371172424e-16
],
[
0,
0,
9.743105
]
] | {
"object": {
"material_id": "mp-1181434",
"formation_energy_per_atom": -0.3867582445370369,
"band_gap": 0,
"pretty_formula": "Er3Co11B4",
"e_above_hull": 0.0088346531144747,
"elements": "['B', 'Co', 'Er']",
"spacegroup.number": 191
}
} |
[
[
0.5,
0.5,
0.5
],
[
0.831575,
0.168425,
0.5
],
[
0.168425,
0.831575,
0.5
],
[
0.334129,
0.665871,
0
],
[
0.665871,
0.334129,
0
],
[
0,
0,
0
],
[
0.72214,
0.72214,
0.770532
],
[
0.066336,
0.419679... | [
3,
3,
3,
25,
25,
27,
8,
8,
8,
8,
8,
8
] | [
[
5.033172645002863,
0,
0.9215361669537723
],
[
-2.6686061502034737,
4.267477954190427,
0.9215361669537723
],
[
0,
0,
5.19859978
]
] | {
"object": {
"material_id": "mp-1173936",
"formation_energy_per_atom": -1.9860088200718404,
"band_gap": 0,
"pretty_formula": "Li3Mn2CoO6",
"e_above_hull": 0.0380676343750003,
"elements": "['Co', 'Li', 'Mn', 'O']",
"spacegroup.number": 12
}
} |
[
[
0.000389,
0.701332,
0.148429
],
[
0.499929,
0.796051,
0.348163
],
[
0.000895,
0.299876,
0.853856
],
[
0.998998,
0.702663,
0.649093
],
[
0.500305,
0.196155,
0.151573
],
[
0.000388,
0.301989,
0.35039
],
[
0.499844,
... | [
23,
23,
23,
23,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.105225092064634,
0,
-0.005448975835754988
],
[
-0.00484013074310722,
5.474850111828879,
-0.5594579282568799
],
[
0,
0,
7.50375344
]
] | {
"object": {
"material_id": "mp-770843",
"formation_energy_per_atom": -2.439380242499999,
"band_gap": 0.0143000000000004,
"pretty_formula": "VCrO3",
"e_above_hull": 0.0111874886250014,
"elements": "['Cr', 'O', 'V']",
"spacegroup.number": 1
}
} |
[
[
0.403074,
0.124486,
0.490945
],
[
0.124486,
0.403074,
0.490945
],
[
0.574391,
0.870717,
0.535961
],
[
0.870717,
0.574391,
0.535961
],
[
0.185585,
0.185585,
0.105709
],
[
0.819184,
0.819184,
0.963321
],
[
0.495592,
... | [
38,
38,
59,
59,
31,
31,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
8.731937521017857,
0,
2.674232159614022
],
[
-6.9333161427882715,
5.3080938325458265,
2.674232159614022
],
[
0,
0,
5.35781315
]
] | {
"object": {
"material_id": "mp-1218089",
"formation_energy_per_atom": -2.600900733240741,
"band_gap": 0,
"pretty_formula": "SrPrGaCuO5",
"e_above_hull": 0.0388602069444479,
"elements": "['Cu', 'Ga', 'O', 'Pr', 'Sr']",
"spacegroup.number": 8
}
} |
[
[
0.5,
0.170322,
0.670322
],
[
0.5,
0.829678,
0.329678
],
[
0.5,
0.329678,
0.170322
],
[
0.5,
0.670322,
0.829678
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0,
0.630884,
0.130884
],
[
0,
0.369116,
0.86... | [
39,
39,
39,
39,
12,
12,
46,
46,
46,
46
] | [
[
3.89633,
0,
2.385814031460903e-16
],
[
-4.660723436467622e-16,
7.611539,
4.660723436467622e-16
],
[
0,
0,
7.611539
]
] | {
"object": {
"material_id": "mp-1205518",
"formation_energy_per_atom": -0.7737011126666665,
"band_gap": 0,
"pretty_formula": "Y2MgPd2",
"e_above_hull": 0.0078991069999991,
"elements": "['Mg', 'Pd', 'Y']",
"spacegroup.number": 127
}
} |
[
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.758652,
0.241348,
0.241348
],
[
0.241348,
0.758652,
0.758652
],
[
0.241348,
0.758652,
0.241348
],
[
0.758652,
0.2413... | [
56,
56,
92,
22,
8,
8,
8,
8,
8,
8
] | [
[
5.180532407472797,
0,
2.9909817800000003
],
[
1.7268441358242659,
4.884252793974247,
2.9909817800000003
],
[
0,
0,
5.98196356
]
] | {
"object": {
"material_id": "mp-1205557",
"formation_energy_per_atom": -3.5085377503333333,
"band_gap": 0,
"pretty_formula": "Ba2UTiO6",
"e_above_hull": 0,
"elements": "['Ba', 'O', 'Ti', 'U']",
"spacegroup.number": 225
}
} |
[
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.221655,
0.221655,
0.778345
],
[
0.221655,
0.778345,
0.778345
],
[
0.778345,
0.778345,
0.221655
],
[
0.221655,
0.7783... | [
19,
19,
31,
47,
9,
9,
9,
9,
9,
9
] | [
[
5.3178557001617985,
0,
3.070265420000001
],
[
1.7726185667205998,
5.013722435941258,
3.070265420000001
],
[
0,
0,
6.14053084
]
] | {
"object": {
"material_id": "mp-1112467",
"formation_energy_per_atom": -2.6907484705166667,
"band_gap": 2.2432,
"pretty_formula": "K2GaAgF6",
"e_above_hull": 0,
"elements": "['Ag', 'F', 'Ga', 'K']",
"spacegroup.number": 225
}
} |
[
[
0.25,
0.25,
0.25
],
[
0.625542,
0.625542,
0.123374
],
[
0.625542,
0.123374,
0.625542
],
[
0.123374,
0.625542,
0.625542
],
[
0.625542,
0.625542,
0.625542
],
[
0,
0,
0
]
] | [
40,
29,
29,
29,
29,
47
] | [
[
4.288706262275511,
0,
2.4760857150000004
],
[
1.4295687540918371,
4.043431040762968,
2.4760857150000004
],
[
0,
0,
4.95217143
]
] | {
"object": {
"material_id": "mp-1070869",
"formation_energy_per_atom": -0.1502291727777779,
"band_gap": 0,
"pretty_formula": "ZrCu4Ag",
"e_above_hull": 0,
"elements": "['Ag', 'Cu', 'Zr']",
"spacegroup.number": 216
}
} |
[
[
0.29395,
0.450532,
0.260508
],
[
0.549468,
0.843418,
0.260508
],
[
0.156582,
0.70605,
0.260508
],
[
0.040647,
0.216089,
0.759434
],
[
0.783911,
0.824558,
0.759434
],
[
0.175442,
0.959353,
0.759434
],
[
0.6666666666... | [
23,
23,
23,
23,
23,
23,
49,
16,
16,
16,
16,
16,
16,
16,
16
] | [
[
9.18630569,
0,
5.624989929623808e-16
],
[
-4.5931525311968215,
7.955574275643877,
5.624989929623808e-16
],
[
0,
0,
3.2365
]
] | {
"object": {
"material_id": "mp-1216503",
"formation_energy_per_atom": -1.1968715736666675,
"band_gap": 0,
"pretty_formula": "V6InS8",
"e_above_hull": 0.0170584926666679,
"elements": "['In', 'S', 'V']",
"spacegroup.number": 143
}
} |
[
[
0.500013,
0.500022,
0.499963
],
[
0.500004,
0.499991,
0.999989
],
[
0.999999,
0.5,
0.499983
],
[
0.87529,
0.874145,
0.875395
],
[
0.124721,
0.125843,
0.124586
],
[
0.499947,
0.999995,
0.500172
],
[
0.731416,
0.... | [
39,
39,
39,
12,
12,
25,
16,
16,
16,
16,
16,
16,
16,
16
] | [
[
6.769069289923021,
0,
3.896116464594238
],
[
2.263818988353423,
6.263468709297001,
3.9234125837830853
],
[
0,
0,
7.81537039
]
] | {
"object": {
"material_id": "mp-1247272",
"formation_energy_per_atom": -1.8452267794950743,
"band_gap": 0,
"pretty_formula": "Y3Mg2MnS8",
"e_above_hull": 0.0576799258928586,
"elements": "['Mg', 'Mn', 'S', 'Y']",
"spacegroup.number": 166
}
} |
[
[
0,
0,
0
],
[
0.6666666666666666,
0.3333333333333333,
0.919467
],
[
0.3333333333333333,
0.6666666666666666,
0.080533
]
] | [
27,
17,
17
] | [
[
3.52767734,
0,
2.1600793814278246e-16
],
[
-1.7638380082885297,
3.0550585748339145,
2.1600793814278246e-16
],
[
0,
0,
16.592893
]
] | {
"object": {
"material_id": "mp-1120788",
"formation_energy_per_atom": -0.9813783883333336,
"band_gap": 0.1097000000000001,
"pretty_formula": "CoCl2",
"e_above_hull": 0.0004189800000009,
"elements": "['Cl', 'Co']",
"spacegroup.number": 164
}
} |
[
[
0,
0,
0
],
[
0.75,
0.25,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.5
],
[
0.375,
0.392439,
0.517439
],
[
0.875,
0.857561,
0.482561
],
[
0.142439,
0.125,
0.517439
],
[
0.607561,
0.125,
0.982561... | [
61,
61,
91,
91,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.003091964759275,
0,
-4.422987866326433
],
[
-1.0162569458290025,
4.898790772006202,
-4.422987866326433
],
[
0,
0,
6.67785526
]
] | {
"object": {
"material_id": "mp-1173352",
"formation_energy_per_atom": -4.134515119583333,
"band_gap": 2.7876000000000003,
"pretty_formula": "PmPaO4",
"e_above_hull": 0,
"elements": "['O', 'Pa', 'Pm']",
"spacegroup.number": 141
}
} |
[
[
0.466508,
0.503006,
0.751633
],
[
0.033492,
0.003006,
0.251633
],
[
0.945713,
0.988357,
0.753075
],
[
0.554287,
0.488357,
0.253075
],
[
0.4853,
0.996049,
0.002762
],
[
0.0147,
0.496049,
0.502762
],
[
0.490737,
... | [
38,
38,
57,
57,
29,
29,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.812422,
0,
3.559081998796828e-16
],
[
-3.4923301139753075e-16,
5.703407899170281,
0.01895888243524064
],
[
0,
0,
7.7090013
]
] | {
"object": {
"material_id": "mp-1173178",
"formation_energy_per_atom": -2.334562603166667,
"band_gap": 0.0137,
"pretty_formula": "SrLaCuRuO6",
"e_above_hull": 0.0186994141666705,
"elements": "['Cu', 'La', 'O', 'Ru', 'Sr']",
"spacegroup.number": 7
}
} |
[
[
0,
0,
0.760668
],
[
0,
0,
0.260668
],
[
0.6666666666666666,
0.3333333333333333,
0.547069
],
[
0.3333333333333333,
0.6666666666666666,
0.047069
],
[
0.3333333333333333,
0.6666666666666666,
0.484663
],
[
0.6666666666666666,
0.33... | [
66,
66,
29,
29,
32,
32
] | [
[
4.270638,
0,
2.615011578508527e-16
],
[
-2.135319001291014,
3.6984809976218003,
2.615011578508527e-16
],
[
0,
0,
7.197437
]
] | {
"object": {
"material_id": "mp-20010",
"formation_energy_per_atom": -0.6874346350000001,
"band_gap": 0,
"pretty_formula": "DyCuGe",
"e_above_hull": 0,
"elements": "['Dy', 'Cu', 'Ge']",
"spacegroup.number": 186
}
} |
[
[
0.867134,
0.132866,
0.75
],
[
0.132866,
0.867134,
0.25
],
[
0.578091,
0.421909,
0.75
],
[
0.421909,
0.578091,
0.25
]
] | [
56,
56,
82,
82
] | [
[
7.00766036,
0,
4.290954414692894e-16
],
[
-4.931196043477578,
4.979016901146894,
4.290954414692894e-16
],
[
0,
0,
4.903883
]
] | {
"object": {
"material_id": "mp-20136",
"formation_energy_per_atom": -0.5882241224999998,
"band_gap": 0,
"pretty_formula": "BaPb",
"e_above_hull": 0,
"elements": "['Ba', 'Pb']",
"spacegroup.number": 63
}
} |
[
[
0,
0,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
30,
30,
30,
30,
30,
30,
30,
42
] | [
[
4.788250300602223,
0,
2.7644976000000003
],
[
1.5960834335340743,
4.514405676765809,
2.7644976000000003
],
[
0,
0,
5.5289952
]
] | {
"object": {
"material_id": "mp-644500",
"formation_energy_per_atom": -0.0253407350000003,
"band_gap": 0,
"pretty_formula": "Zn7Mo",
"e_above_hull": 0.0125736525000021,
"elements": "['Zn', 'Mo']",
"spacegroup.number": 225
}
} |
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
]
] | [
72,
91,
43,
43
] | [
[
4.115971918287104,
0,
2.3763574950000006
],
[
1.3719906394290349,
3.8805755394589516,
2.3763574950000006
],
[
0,
0,
4.75271499
]
] | {
"object": {
"material_id": "mp-864926",
"formation_energy_per_atom": -0.3639214500000012,
"band_gap": 0,
"pretty_formula": "HfPaTc2",
"e_above_hull": 0,
"elements": "['Hf', 'Pa', 'Tc']",
"spacegroup.number": 225
}
} |
[
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
38,
38,
33,
79
] | [
[
4.6990851997142356,
0,
2.7130181050000006
],
[
1.5663617332380786,
4.430340013455037,
2.7130181050000006
],
[
0,
0,
5.42603621
]
] | {
"object": {
"material_id": "mp-867192",
"formation_energy_per_atom": -0.9664271595833336,
"band_gap": 0.5562,
"pretty_formula": "Sr2AsAu",
"e_above_hull": 0.0061506278958334,
"elements": "['Sr', 'As', 'Au']",
"spacegroup.number": 225
}
} |
[
[
0.25,
0.528313,
0.188174
],
[
0.75,
0.471687,
0.811826
],
[
0.75,
0.971687,
0.688174
],
[
0.25,
0.028313,
0.311826
],
[
0.25,
0.752971,
0.878425
],
[
0.75,
0.247029,
0.121575
],
[
0.75,
0.747029,
0.378425
... | [
65,
65,
65,
65,
15,
15,
15,
15,
46,
46,
46,
46
] | [
[
4.040265,
0,
2.47394879997854e-16
],
[
-4.2623752242281687e-16,
6.960987,
4.2623752242281687e-16
],
[
0,
0,
7.761713
]
] | {
"object": {
"material_id": "mp-1208300",
"formation_energy_per_atom": -1.2645894211111113,
"band_gap": 0,
"pretty_formula": "TbPPd",
"e_above_hull": 0,
"elements": "['P', 'Pd', 'Tb']",
"spacegroup.number": 62
}
} |
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.102642,
0.385643,
0.758296
],
[
0.758296,
0.102642,
0.385643
],
[
0.614357,
0.241704,
0.897358
],
[
0.241704,
0.897358,
0.614357
],
[
0.897358,
0.614357,
0.241704
],
[
... | [
30,
78,
9,
9,
9,
9,
9,
9
] | [
[
4.539461367112823,
0,
3.1213117096169665
],
[
1.64177711628233,
4.232171712485387,
3.1213117096169665
],
[
0,
0,
5.5090194
]
] | {
"object": {
"material_id": "mp-8256",
"formation_energy_per_atom": -2.034821689375,
"band_gap": 2.1396,
"pretty_formula": "ZnPtF6",
"e_above_hull": 0,
"elements": "['Zn', 'Pt', 'F']",
"spacegroup.number": 148
}
} |
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0.741215,
0.741215,
0.237433
],
[
0.258785,
0.258785,
0.237433
],
[
0.258785,
0.741215,
0.762567
],
[
0.741215,
0.258785,
0.762567
]
] | [
31,
31,
26,
34,
34,
34,
34
] | [
[
5.516532,
0,
3.377901628096973e-16
],
[
-3.377901628096973e-16,
5.516532,
3.377901628096973e-16
],
[
0,
0,
5.744866
]
] | {
"object": {
"material_id": "mp-1078053",
"formation_energy_per_atom": -0.7180259920535715,
"band_gap": 0,
"pretty_formula": "Ga2FeSe4",
"e_above_hull": 0.0471970514285704,
"elements": "['Fe', 'Ga', 'Se']",
"spacegroup.number": 111
}
} |
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | [
22,
49,
29,
29
] | [
[
3.8348366375712493,
0,
2.2140439650000006
],
[
1.2782788791904165,
3.615518654892332,
2.2140439650000006
],
[
0,
0,
4.42808793
]
] | {
"object": {
"material_id": "mp-22725",
"formation_energy_per_atom": -0.1092116033333336,
"band_gap": 0,
"pretty_formula": "TiInCu2",
"e_above_hull": 0,
"elements": "['Ti', 'In', 'Cu']",
"spacegroup.number": 225
}
} |
[
[
0.875834,
0.871772,
0.876244
],
[
0.124032,
0.128241,
0.123848
],
[
0.499887,
0.000054,
0.500106
],
[
0.500021,
0.500064,
0.500063
],
[
0.500122,
0.499967,
0.999763
],
[
0.000037,
0.499881,
0.500066
],
[
0.732349,
... | [
12,
12,
25,
49,
49,
49,
16,
16,
16,
16,
16,
16,
16,
16
] | [
[
6.620974034865692,
0,
3.8173190973006825
],
[
2.2099517026532913,
6.144379798405108,
3.828101831262593
],
[
0,
0,
7.64365295
]
] | {
"object": {
"material_id": "mp-1247250",
"formation_energy_per_atom": -1.0596124423522169,
"band_gap": 0,
"pretty_formula": "Mg2MnIn3S8",
"e_above_hull": 0.0381463974999976,
"elements": "['In', 'Mg', 'Mn', 'S']",
"spacegroup.number": 166
}
} |
[
[
0.5,
0.750089,
0.374952
],
[
0.5,
0.249911,
0.125046
],
[
0.5,
0.750089,
0.874959
],
[
0.5,
0.249911,
0.625043
],
[
0.000001,
0.999537,
0.500231
],
[
0.000001,
0.500464,
0.249769
],
[
0.999999,
0.500466,
0.... | [
38,
38,
38,
38,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
3.9030909931164675,
0,
0.0002318061857557984
],
[
-0.000023875944145248264,
7.722397500165197,
3.842852284858208
],
[
0,
0,
7.685468
]
] | {
"object": {
"material_id": "mp-1017466",
"formation_energy_per_atom": -2.4506239549195405,
"band_gap": 0,
"pretty_formula": "SrMnO3",
"e_above_hull": 0.0492473494999998,
"elements": "['Sr', 'Mn', 'O']",
"spacegroup.number": 221
}
} |
[
[
0,
0,
0
],
[
0.630207,
0.630207,
0
],
[
0.369793,
0.369793,
0
],
[
0.75,
0.25,
0.5
],
[
0.25,
0.75,
0.5
]
] | [
39,
32,
32,
44,
44
] | [
[
3.9721008605018198,
0,
-4.2323944209547735
],
[
-0.6221184319146177,
3.923079645211322,
-4.2323944209547735
],
[
0,
0,
5.80437316
]
] | {
"object": {
"material_id": "mp-21001",
"formation_energy_per_atom": -0.6537417193333326,
"band_gap": 0,
"pretty_formula": "Y(GeRu)2",
"e_above_hull": 0,
"elements": "['Ge', 'Ru', 'Y']",
"spacegroup.number": 139
}
} |
[
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.209947,
0.790053,
0.209947
],
[
0.790053,
0.790053,
0.209947
],
[
0.790053,
0.209947,
0.790053
],
[
0.790053,
0.2099... | [
37,
37,
37,
28,
9,
9,
9,
9,
9,
9
] | [
[
5.552218705370502,
0,
3.205575107563993
],
[
1.850739740884948,
5.2346824519201665,
3.2055746639297342
],
[
0,
0,
6.41114979
]
] | {
"object": {
"material_id": "mp-1114713",
"formation_energy_per_atom": -2.5675210287500008,
"band_gap": 0,
"pretty_formula": "Rb3NiF6",
"e_above_hull": 0.0327914730000005,
"elements": "['F', 'Ni', 'Rb']",
"spacegroup.number": 225
}
} |
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.269012,
0.21216,
0.921573
],
[
0.921573,
0.269012,
0.21216
],
[
0.78784,
0.078427,
0.730988
],
[
0.078427,
0.730988,
0.78784
],
[
0.730988,
0.78784,
0.078427
],
[
0... | [
37,
33,
9,
9,
9,
9,
9,
9
] | [
[
5.114053523229732,
0,
-0.646968360887089
],
[
-0.7339719080326133,
5.061109431407051,
-0.646968360887089
],
[
0,
0,
5.15481392
]
] | {
"object": {
"material_id": "mp-9819",
"formation_energy_per_atom": -2.7569520659375,
"band_gap": 5.003,
"pretty_formula": "RbAsF6",
"e_above_hull": 0,
"elements": "['Rb', 'As', 'F']",
"spacegroup.number": 148
}
} |
[
[
0,
0.5,
0.750517
],
[
0.5,
0.249483,
0
],
[
0.750517,
0,
0.5
],
[
0,
0.5,
0.249483
],
[
0.5,
0.750517,
0
],
[
0.249483,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
23,
23,
23,
23,
23,
23,
31,
32
] | [
[
4.777937,
0,
2.9256426267888534e-16
],
[
-2.9256426267888534e-16,
4.777937,
2.9256426267888534e-16
],
[
0,
0,
4.777937
]
] | {
"object": {
"material_id": "mp-1216436",
"formation_energy_per_atom": -0.2531627178125006,
"band_gap": 0,
"pretty_formula": "V6GaGe",
"e_above_hull": 0.0014005462500001,
"elements": "['Ga', 'Ge', 'V']",
"spacegroup.number": 200
}
} |
[
[
0.829762,
0.25,
0.250001
],
[
0.170247,
0.75,
0.75
],
[
0.5,
0.25,
0.75
],
[
0.5,
0.75,
0.25
],
[
0.722969,
0.215472,
0.964667
],
[
0.722969,
0.535333,
0.215472
],
[
0.722969,
0.964667,
0.284528
],
[
... | [
23,
23,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
4.654614999999948,
0,
6.929631872871728e-7
],
[
-0.0000034437890153661232,
6.720523999999043,
-0.0000010005286640139017
],
[
0,
0,
6.720523
]
] | {
"object": {
"material_id": "mp-22006",
"formation_energy_per_atom": -2.147729555714286,
"band_gap": 1.7999999999999998,
"pretty_formula": "VMoO5",
"e_above_hull": 0.0150021558928603,
"elements": "['Mo', 'O', 'V']",
"spacegroup.number": 85
}
} |
[
[
0.706903,
0.706903,
0.29525
],
[
0.293097,
0.293097,
0.79525
],
[
0.664288,
0.423853,
0.000042
],
[
0.335712,
0.576147,
0.500042
],
[
0.946754,
0.946754,
0.979354
],
[
0.053246,
0.053246,
0.479354
],
[
0.423853,
... | [
33,
33,
46,
46,
46,
46,
46,
46,
82,
82,
82,
82
] | [
[
6.99474232,
0,
4.2830443965242657e-16
],
[
-3.5419544874313886,
6.0316646568060825,
4.2830443965242657e-16
],
[
0,
0,
5.901028
]
] | {
"object": {
"material_id": "mp-20257",
"formation_energy_per_atom": -0.3339035958333334,
"band_gap": 0,
"pretty_formula": "AsPd3Pb2",
"e_above_hull": 0,
"elements": "['As', 'Pd', 'Pb']",
"spacegroup.number": 36
}
} |
[
[
0.667236,
0.332728,
0.000002
],
[
0.332805,
0.667201,
0
],
[
0.948463,
0.948475,
0.843918
],
[
0.051526,
0.051538,
0.156076
],
[
0.250841,
0.250842,
0.771849
],
[
0.749156,
0.749174,
0.22815
],
[
0.599259,
0.92... | [
25,
25,
15,
15,
16,
16,
16,
16,
16,
16
] | [
[
6.011052610986525,
0,
-0.8249742988799015
],
[
-3.1747956482312145,
5.104270457573647,
-0.8250491755572451
],
[
0,
0,
7.34592981
]
] | {
"object": {
"material_id": "mp-8613",
"formation_energy_per_atom": -0.7080502071278737,
"band_gap": 0.2185999999999999,
"pretty_formula": "MnPS3",
"e_above_hull": 0,
"elements": "['Mn', 'P', 'S']",
"spacegroup.number": 12
}
} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.