position listlengths 1 20 | node_class listlengths 1 20 | unitcell listlengths 3 3 | labels dict |
|---|---|---|---|
[
[
0.3333333333333333,
0,
0.6666666666666666
],
[
0.6666666666666666,
0.3333333333333333,
0
],
[
0,
0.6666666666666666,
0.3333333333333333
],
[
0.5,
0.5,
0.5
],
[
0.833293,
0.833293,
0.833293
],
[
0.166707,
0.166707,
0.166707... | [
3,
3,
3,
3,
12,
12
] | [
[
4.748763771144284,
0,
3.50791167876934
],
[
1.7699263102774747,
4.406599392992293,
3.50791167876934
],
[
0,
0,
5.90391403
]
] | {
"object": {
"material_id": "mp-976885",
"formation_energy_per_atom": -0.0318724988888889,
"band_gap": 0,
"pretty_formula": "Li2Mg",
"e_above_hull": 0.0106790666666667,
"elements": "['Li', 'Mg']",
"spacegroup.number": 155
}
} |
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.167706,
0.162711
],
[
0,
0.832294,
0.837289
],
[
0.5,
0.5,
0
]
] | [
57,
13,
29,
28,
28,
28
] | [
[
4.071325,
0,
2.4929675647692986e-16
],
[
-2.704745615830197e-16,
4.417184804162876,
2.4022345021226745
],
[
0,
0,
5.11130011
]
] | {
"object": {
"material_id": "mp-1222956",
"formation_energy_per_atom": -0.4112319891666664,
"band_gap": 0,
"pretty_formula": "LaAlCuNi3",
"e_above_hull": 0.0131514780952404,
"elements": "['Al', 'Cu', 'La', 'Ni']",
"spacegroup.number": 10
}
} |
[
[
0.999998,
0.499997,
0.500011
],
[
0.500004,
0.499998,
0.49999
],
[
0.999998,
0.000011,
0.000004
],
[
0.000001,
0.000005,
0.5
],
[
0.5,
0.999996,
0.999996
],
[
0.500001,
0.000004,
0.500001
],
[
0.273795,
0.19673... | [
3,
3,
25,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
4.962014776458094,
0,
2.7587797428109004
],
[
1.6419639706336835,
4.881972483758857,
-2.8074311471631463
],
[
0,
0,
5.70315141
]
] | {
"object": {
"material_id": "mp-758714",
"formation_energy_per_atom": -1.4046710403284075,
"band_gap": 0,
"pretty_formula": "Li2MnNi3O8",
"e_above_hull": 0.0608922530952407,
"elements": "['Li', 'Mn', 'Ni', 'O']",
"spacegroup.number": 2
}
} |
[
[
0.088343,
0.911657,
0.388932
],
[
0.636097,
0.363903,
0.75
],
[
0.363903,
0.636097,
0.25
],
[
0.911657,
0.088343,
0.611068
],
[
0.911657,
0.088343,
0.888932
],
[
0.088343,
0.911657,
0.111068
],
[
0.206974,
0.79... | [
38,
38,
38,
38,
38,
38,
49,
49,
49,
49,
49,
49,
49,
49,
82,
82
] | [
[
6.60081547,
0,
4.0418337685489157e-16
],
[
-4.660537440200082,
4.674415004841203,
4.0418337685489157e-16
],
[
0,
0,
16.948668
]
] | {
"object": {
"material_id": "mp-605735",
"formation_energy_per_atom": -0.4577723475000002,
"band_gap": 0,
"pretty_formula": "Sr3In4Pb",
"e_above_hull": 0.0137314493750002,
"elements": "['In', 'Pb', 'Sr']",
"spacegroup.number": 63
}
} |
[
[
0,
0,
0
],
[
0.6666666666666666,
0.3333333333333333,
0.355532
],
[
0.3333333333333333,
0.6666666666666666,
0.644468
],
[
0.6666666666666666,
0.3333333333333333,
0.742562
],
[
0.3333333333333333,
0.6666666666666666,
0.257438
]
] | [
66,
13,
13,
32,
32
] | [
[
4.29229654,
0,
2.6282736093511296e-16
],
[
-2.146148809785266,
3.717237532570828,
2.6282736093511296e-16
],
[
0,
0,
6.587222
]
] | {
"object": {
"material_id": "mp-1206601",
"formation_energy_per_atom": -0.4112884540000003,
"band_gap": 0,
"pretty_formula": "Dy(AlGe)2",
"e_above_hull": 0,
"elements": "['Al', 'Dy', 'Ge']",
"spacegroup.number": 164
}
} |
[
[
0.6666666666666666,
0.3333333333333333,
0.5
],
[
0.3333333333333333,
0.6666666666666666,
0
]
] | [
24,
45
] | [
[
2.67295754,
0,
1.6367144478088917e-16
],
[
-1.336478309824166,
2.3148493985597405,
1.6367144478088917e-16
],
[
0,
0,
4.219386
]
] | {
"object": {
"material_id": "mp-1226170",
"formation_energy_per_atom": 0.0038278300000005,
"band_gap": 0,
"pretty_formula": "CrRh",
"e_above_hull": 0.076178058333328,
"elements": "['Cr', 'Rh']",
"spacegroup.number": 187
}
} |
[
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.732039
],
[
0,
0,
0.767961
],
[
0.695593,
0.217312,
0.5
... | [
19,
19,
19,
19,
41,
41,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
[
7.062611,
0,
4.3246019773864437e-16
],
[
-4.3246019773864437e-16,
7.062611,
4.3246019773864437e-16
],
[
0,
0,
10.611618
]
] | {
"object": {
"material_id": "mp-568405",
"formation_energy_per_atom": -1.995581005111111,
"band_gap": 0,
"pretty_formula": "K2NbCl6",
"e_above_hull": 0,
"elements": "['Cl', 'K', 'Nb']",
"spacegroup.number": 128
}
} |
[
[
0.5,
0.5,
0.508866
],
[
0.5,
0.5,
0.843367
],
[
0.5,
0.5,
0.129443
],
[
0,
0,
0.997583
],
[
0,
0,
0.710481
],
[
0,
0,
0.285619
],
[
0,
0,
0.876779
],
[
0,
0,
0.129692
],
[
0,
0,
... | [
37,
57,
57,
22,
22,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
3.885529,
0,
2.379200326422108e-16
],
[
-2.379200326422108e-16,
3.885529,
2.379200326422108e-16
],
[
0,
0,
15.463257
]
] | {
"object": {
"material_id": "mp-1219633",
"formation_energy_per_atom": -3.4591675858854174,
"band_gap": 1.6843999999999997,
"pretty_formula": "RbLa2Ti2NbO10",
"e_above_hull": 0.0295423676562496,
"elements": "['La', 'Nb', 'O', 'Rb', 'Ti']",
"spacegroup.number": 99
}
} |
[
[
0,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0,
0
],
[
0.812888,
0.75,
0.562888
],
[
0.653475,
0.244507,
0.408968
],
[
0.812888,
0.25,
... | [
29,
29,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.678468248773312,
0,
-1.7817922940345838
],
[
-2.2945322507277504,
4.707976718274601,
-2.8266344655724818
],
[
0,
0,
5.95145238
]
] | {
"object": {
"material_id": "mp-1178476",
"formation_energy_per_atom": -0.836459377857142,
"band_gap": 0,
"pretty_formula": "Cu3O4",
"e_above_hull": 0.0280027544642882,
"elements": "['Cu', 'O']",
"spacegroup.number": 72
}
} |
[
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | [
47,
47,
47,
79
] | [
[
4.161629,
0,
2.5482628170444e-16
],
[
-2.5482628170444e-16,
4.161629,
2.5482628170444e-16
],
[
0,
0,
4.161629
]
] | {
"object": {
"material_id": "mp-1183137",
"formation_energy_per_atom": -0.0390794375000003,
"band_gap": 0,
"pretty_formula": "Ag3Au",
"e_above_hull": 0.0014688149999999,
"elements": "['Ag', 'Au']",
"spacegroup.number": 221
}
} |
[
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.5
],
[
0.75,
0.25,
0.5
],
[
0,
0,
0
],
[
0.875,
0.904602,
0.529602
],
[
0.095398,
0.625,
0.970398
],
[
0.375,
0.345398,
0.470398
],
[
0.654602,
0.125,
0.029602... | [
49,
49,
29,
29,
16,
16,
16,
16
] | [
[
5.08509907605831,
0,
-4.604085062648553
],
[
-1.000553386401898,
4.985692081776488,
-4.604085062648553
],
[
0,
0,
6.85972535
]
] | {
"object": {
"material_id": "mp-22736",
"formation_energy_per_atom": -0.7301020478125002,
"band_gap": 0.3052000000000001,
"pretty_formula": "InCuS2",
"e_above_hull": 0,
"elements": "['In', 'Cu', 'S']",
"spacegroup.number": 122
}
} |
[
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | [
39,
39,
39,
82,
6
] | [
[
4.920088,
0,
3.0126850103616514e-16
],
[
-3.0126850103616514e-16,
4.920088,
3.0126850103616514e-16
],
[
0,
0,
4.920088
]
] | {
"object": {
"material_id": "mp-21017",
"formation_energy_per_atom": -0.5704130280000002,
"band_gap": 0,
"pretty_formula": "Y3PbC",
"e_above_hull": 0,
"elements": "['Y', 'Pb', 'C']",
"spacegroup.number": 221
}
} |
[
[
0.198561,
0.198561,
0.198561
],
[
0.696249,
0.696249,
0.696249
],
[
0.302128,
0.302128,
0.302128
],
[
0.804811,
0.804811,
0.804811
],
[
0.391874,
0.391874,
0.391874
],
[
0.606526,
0.606526,
0.606526
],
[
0.10912,
... | [
83,
83,
83,
83,
52,
52,
52,
34,
34,
34
] | [
[
4.281866794133634,
0,
20.374238728171196
],
[
2.117802046277844,
3.7214644611343024,
20.374238728171196
],
[
0,
0,
20.81931815
]
] | {
"object": {
"material_id": "mp-1227438",
"formation_energy_per_atom": -0.587044405703125,
"band_gap": 0.3687000000000004,
"pretty_formula": "Bi4(TeSe)3",
"e_above_hull": 0.0043015180000001,
"elements": "['Bi', 'Se', 'Te']",
"spacegroup.number": 160
}
} |
[
[
0.74608,
0.391094,
0.820772
],
[
0.25392,
0.608906,
0.179228
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.676026,
0.361997,
0.237673
],
[
0.323974,
0.638003,
0.762327
],
[
0.349384,
0.07512,
0.34484
],
[
0.65... | [
3,
3,
28,
28,
15,
15,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
4.898901523624586,
0,
-1.5879175015591067
],
[
-1.512735005619606,
4.976412183572788,
-1.5510506891206624
],
[
0,
0,
7.08908569
]
] | {
"object": {
"material_id": "mp-754131",
"formation_energy_per_atom": -1.9901052151851848,
"band_gap": 0.0061999999999999,
"pretty_formula": "LiNiPHO5",
"e_above_hull": 0.0632228884722225,
"elements": "['H', 'Li', 'Ni', 'O', 'P']",
"spacegroup.number": 2
}
} |
[
[
0.63369,
0.36631,
0.5
],
[
0.865435,
0.134565,
0
],
[
0.134565,
0.865435,
0
],
[
0.36631,
0.63369,
0.5
],
[
0,
0,
0.5
],
[
0.248096,
0.248096,
0.738354
],
[
0.751904,
0.751904,
0.738354
],
[
0.83842... | [
57,
57,
57,
57,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
6.91961077,
0,
4.237039590413026e-16
],
[
-4.88253720908668,
4.9032482713181125,
4.237039590413026e-16
],
[
0,
0,
5.349154
]
] | {
"object": {
"material_id": "mp-25232",
"formation_energy_per_atom": -3.196932037307693,
"band_gap": 0.3336999999999994,
"pretty_formula": "La4CoO8",
"e_above_hull": 0.0400527962980774,
"elements": "['Co', 'La', 'O']",
"spacegroup.number": 65
}
} |
[
[
0.4088,
0.4088,
0.5
],
[
0.5912,
0,
0.5
],
[
0,
0.5912,
0.5
],
[
0.6666666666666666,
0.3333333333333333,
0
],
[
0.3333333333333333,
0.6666666666666666,
0
],
[
0,
0,
0.5
],
[
0.741729,
0.741729,
0
],
[
... | [
25,
25,
25,
32,
32,
32,
45,
45,
45
] | [
[
6.57277738,
0,
4.024665389962563e-16
],
[
-3.2863880651042345,
5.692192545283417,
4.024665389962563e-16
],
[
0,
0,
3.622502
]
] | {
"object": {
"material_id": "mp-1079184",
"formation_energy_per_atom": -0.3611358331992341,
"band_gap": 0,
"pretty_formula": "MnGeRh",
"e_above_hull": 0.0092710494444441,
"elements": "['Ge', 'Mn', 'Rh']",
"spacegroup.number": 189
}
} |
[
[
0.6666666666666666,
0.3333333333333333,
0.75
],
[
0.3333333333333333,
0.6666666666666666,
0.25
],
[
0.6666666666666666,
0.3333333333333333,
0.422212
],
[
0.6666666666666666,
0.3333333333333333,
0.077788
],
[
0,
0,
0.25
],
[
0,
... | [
94,
94,
9,
9,
9,
9,
9,
9
] | [
[
4.14045507,
0,
2.535297524244465e-16
],
[
-2.07022660063639,
3.5857398133029954,
2.535297524244465e-16
],
[
0,
0,
7.2123
]
] | {
"object": {
"material_id": "mp-8033",
"formation_energy_per_atom": -3.9790658143750006,
"band_gap": 0.0024999999999995,
"pretty_formula": "PuF3",
"e_above_hull": 0,
"elements": "['Pu', 'F']",
"spacegroup.number": 194
}
} |
[
[
0,
0,
0
],
[
0.838379,
0.838379,
0.813629
],
[
0.161621,
0.161621,
0.186371
],
[
0.64498,
0.64498,
0.52276
],
[
0.35502,
0.35502,
0.47724
],
[
0.787184,
0.787184,
0.06233
],
[
0.145115,
0.145115,
0.40019
... | [
19,
77,
77,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.490696101958179,
0,
4.805476043321089
],
[
4.5531334818924165,
3.068667329661033,
4.805476043321089
],
[
0,
0,
9.92527878
]
] | {
"object": {
"material_id": "mp-30546",
"formation_energy_per_atom": -1.2642136048461536,
"band_gap": 0,
"pretty_formula": "K(IrO2)4",
"e_above_hull": 0.04556115416666,
"elements": "['Ir', 'K', 'O']",
"spacegroup.number": 12
}
} |
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
40,
30
] | [
[
3.344994,
0,
2.0482180976335508e-16
],
[
-2.0482180976335508e-16,
3.344994,
2.0482180976335508e-16
],
[
0,
0,
3.344994
]
] | {
"object": {
"material_id": "mp-570276",
"formation_energy_per_atom": -0.2871902450000005,
"band_gap": 0.0230999999999999,
"pretty_formula": "ZrZn",
"e_above_hull": 0,
"elements": "['Zr', 'Zn']",
"spacegroup.number": 221
}
} |
[
[
0.764711,
0.500014,
0.499997
],
[
0.483637,
0.00001,
0.499995
],
[
0.247702,
0.499999,
0.500012
],
[
0.002044,
0.999975,
0.499989
],
[
0.006358,
0.000001,
0.999996
],
[
0.493432,
0.999993,
0.999996
],
[
0.015287,
... | [
40,
40,
24,
24,
47,
47,
16,
16,
16,
16,
16,
16,
16,
16
] | [
[
7.144913129110994,
0,
0.00011271088966961498
],
[
-0.000025897735519081773,
6.117443237657566,
-0.23675615847245196
],
[
0,
0,
6.56542107
]
] | {
"object": {
"material_id": "mp-1246366",
"formation_energy_per_atom": -1.1873636555952385,
"band_gap": 0.6181000000000001,
"pretty_formula": "ZrCrAgS4",
"e_above_hull": 0.0227628080952282,
"elements": "['Ag', 'Cr', 'S', 'Zr']",
"spacegroup.number": 3
}
} |
[
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | [
4,
4,
44,
78
] | [
[
3.445678847248637,
0,
1.9893636100000005
],
[
1.148559615749546,
3.2486171715740766,
1.9893636100000005
],
[
0,
0,
3.97872722
]
] | {
"object": {
"material_id": "mp-865021",
"formation_energy_per_atom": -0.5183394337499996,
"band_gap": 0,
"pretty_formula": "Be2RuPt",
"e_above_hull": 0,
"elements": "['Be', 'Ru', 'Pt']",
"spacegroup.number": 225
}
} |
[
[
0.6666666666666666,
0.3333333333333333,
0.041951
],
[
0.6666666666666666,
0.3333333333333333,
0.145769
],
[
0.3333333333333333,
0.6666666666666666,
0.093838
],
[
0.3333333333333333,
0.6666666666666666,
0.469658
],
[
0.6666666666666666,
0.3333... | [
52,
52,
42,
42,
42,
74,
16,
16,
16,
16,
16,
16
] | [
[
3.27137264,
0,
2.0031380161971132e-16
],
[
-1.6356869633025681,
2.833091440074357,
2.0031380161971132e-16
],
[
0,
0,
37.167127
]
] | {
"object": {
"material_id": "mp-1030458",
"formation_energy_per_atom": -0.9691698082291657,
"band_gap": 0,
"pretty_formula": "Te2Mo3WS6",
"e_above_hull": 0.0592796891666678,
"elements": "['Mo', 'S', 'Te', 'W']",
"spacegroup.number": 156
}
} |
[
[
0,
0,
0.244708
],
[
0,
0,
0.755292
],
[
0.5,
0.5,
0.250256
],
[
0.5,
0.5,
0.749744
],
[
0,
0.5,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0,
0
]
] | [
58,
58,
46,
46,
46,
45,
45,
45
] | [
[
4.1174,
0,
2.521180365404656e-16
],
[
-2.5784822014601605e-16,
4.210981,
2.5784822014601605e-16
],
[
0,
0,
8.100172
]
] | {
"object": {
"material_id": "mp-1226828",
"formation_energy_per_atom": -0.7095571337499997,
"band_gap": 0,
"pretty_formula": "Ce2(PdRh)3",
"e_above_hull": 0.0238007762500016,
"elements": "['Ce', 'Pd', 'Rh']",
"spacegroup.number": 47
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.646489,
0.853511
],
[
0.853511,
0.25,
0.646489
],
[
0.646489,
0.853511,
0.25
],
[
0.75,
0.353511,
0.146489... | [
50,
50,
80,
80,
8,
8,
8,
8,
8,
8
] | [
[
4.939884995577621,
0,
2.9762938819860607
],
[
1.6815387548034784,
4.644877951639514,
2.9762938819860607
],
[
0,
0,
5.76721664
]
] | {
"object": {
"material_id": "mp-13554",
"formation_energy_per_atom": -1.4547155890000003,
"band_gap": 0,
"pretty_formula": "SnHgO3",
"e_above_hull": 0.0649946645000003,
"elements": "['Hg', 'O', 'Sn']",
"spacegroup.number": 167
}
} |
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333333333333,
0.6666666666666666,
0.75
],
[
0.6666666666666666,
0.3333333333333333,
0.25
],
[
0.3333333333333333,
0.6666666666666666,
0.25
],
[
0.6666666666666666,
0.3333333333333333,
0.75... | [
60,
60,
60,
60,
81,
81
] | [
[
5.58904702,
0,
3.422304271663526e-16
],
[
-2.7945245330335564,
4.8402561116168705,
3.422304271663526e-16
],
[
0,
0,
6.971818
]
] | {
"object": {
"material_id": "mp-2816",
"formation_energy_per_atom": -0.2675721827777781,
"band_gap": 0,
"pretty_formula": "Nd2Tl",
"e_above_hull": 0.0158333705555548,
"elements": "['Nd', 'Tl']",
"spacegroup.number": 194
}
} |
[
[
0.327124,
0.367546,
0.227635
],
[
0.672876,
0.632454,
0.772365
],
[
0.658201,
0.180856,
0.885933
],
[
0.341799,
0.819144,
0.114067
],
[
0.102971,
0.756005,
0.535272
],
[
0.897029,
0.243995,
0.464728
],
[
0.225413,
... | [
25,
25,
23,
23,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.208650010116572,
0,
-1.6585118015452829
],
[
-1.639802632760628,
6.429338308531484,
-2.384084351685342
],
[
0,
0,
7.09958479
]
] | {
"object": {
"material_id": "mp-558892",
"formation_energy_per_atom": -2.1457780603663794,
"band_gap": 1.9649,
"pretty_formula": "MnVBiO5",
"e_above_hull": 0,
"elements": "['Bi', 'Mn', 'O', 'V']",
"spacegroup.number": 2
}
} |
[
[
0.465373,
0.3333333333333333,
0.6666666666666666
],
[
0.965373,
0.6666666666666666,
0.3333333333333333
],
[
0.251069,
0.125816,
0.874184
],
[
0.251108,
0.748357,
0.87415
],
[
0.251108,
0.12585,
0.251643
],
[
0.751069,
0.874184... | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
45,
45,
45,
45,
45,
45
] | [
[
6.38085,
0,
3.907143764169694e-16
],
[
-5.445465631347536e-16,
8.893120261513575,
-5.136824995712869
],
[
0,
0,
10.27008077
]
] | {
"object": {
"material_id": "mp-1106086",
"formation_energy_per_atom": -0.4759826809999999,
"band_gap": 0,
"pretty_formula": "Pr7Rh3",
"e_above_hull": 0,
"elements": "['Pr', 'Rh']",
"spacegroup.number": 186
}
} |
[
[
0.256596,
0.256596,
0.256596
],
[
0.743404,
0.743404,
0.743404
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | [
41,
41,
6,
7
] | [
[
3.041688442919556,
0,
4.587804642966075
],
[
1.382700507208456,
2.709244893167812,
4.587804642966075
],
[
0,
0,
5.50452744
]
] | {
"object": {
"material_id": "mp-1220725",
"formation_energy_per_atom": -0.7987547837499989,
"band_gap": 0,
"pretty_formula": "Nb2CN",
"e_above_hull": 0.0753444154166675,
"elements": "['C', 'N', 'Nb']",
"spacegroup.number": 166
}
} |
[
[
0.6666666666666666,
0.3333333333333333,
0.332323
],
[
0.3333333333333333,
0.6666666666666666,
0.667677
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666666666666,
0.3333333333333333,
0.831689
],
[
0.3333333333333333,
0.66666666666666... | [
56,
56,
56,
20,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.97325785,
0,
3.6575655532421506e-16
],
[
-2.9866287769313535,
5.172993126942289,
3.6575655532421506e-16
],
[
0,
0,
7.368046
]
] | {
"object": {
"material_id": "mp-1228141",
"formation_energy_per_atom": -3.4542387710000013,
"band_gap": 3.2308000000000003,
"pretty_formula": "Ba3CaTa2O9",
"e_above_hull": 0,
"elements": "['Ba', 'Ca', 'O', 'Ta']",
"spacegroup.number": 164
}
} |
[
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0.625,
0.125,
0.625
],
[
0.625,
0.625,
0.125
],
[
0.125,
0.625,
0.625
],
[
0.625,
0.625,
0.625
],
[
0.875513,
0.373461,
0.875513
],
[
0.374487,
0.374487,
0... | [
13,
13,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.127897773660894,
0,
2.9605931600000006
],
[
1.709299257886965,
4.834628385316024,
2.9605931600000006
],
[
0,
0,
5.92118632
]
] | {
"object": {
"material_id": "mp-505623",
"formation_energy_per_atom": -2.217319446428572,
"band_gap": 0,
"pretty_formula": "Al(FeO2)2",
"e_above_hull": 0.0557865607142753,
"elements": "['Al', 'Fe', 'O']",
"spacegroup.number": 227
}
} |
[
[
0.5,
0,
0.882382
],
[
0,
0.5,
0.117618
],
[
0.5,
0.5,
0.935321
],
[
0,
0,
0.064679
],
[
0,
0,
0.677322
],
[
0.5,
0.5,
0.322678
]
] | [
24,
24,
16,
16,
35,
35
] | [
[
3.55335,
0,
2.1757993518751237e-16
],
[
-2.905434729956123e-16,
4.744935,
2.905434729956123e-16
],
[
0,
0,
8.760497
]
] | {
"object": {
"material_id": "mp-22998",
"formation_energy_per_atom": -1.1142480468749991,
"band_gap": 0,
"pretty_formula": "CrSBr",
"e_above_hull": 0,
"elements": "['Br', 'Cr', 'S']",
"spacegroup.number": 59
}
} |
[
[
0.5,
0,
0.748561
],
[
0,
0.5,
0.251439
],
[
0.5,
0,
0.251439
],
[
0,
0.5,
0.748561
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.758875
],
... | [
56,
56,
56,
56,
41,
27,
27,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.82179,
0,
3.5648182444040346e-16
],
[
-3.5648182444040346e-16,
5.82179,
3.5648182444040346e-16
],
[
0,
0,
8.118371
]
] | {
"object": {
"material_id": "mp-1228169",
"formation_energy_per_atom": -2.595613886,
"band_gap": 0.6726000000000001,
"pretty_formula": "Ba4NbCo2MoO12",
"e_above_hull": 0.0269131021250004,
"elements": "['Ba', 'Co', 'Mo', 'Nb', 'O']",
"spacegroup.number": 123
}
} |
[
[
0.227662,
0.227662,
0
],
[
0,
0.772338,
0.6666666666666666
],
[
0.772338,
0,
0.3333333333333333
],
[
0.560642,
0.560642,
0.5
],
[
0,
0.439358,
0.166667
],
[
0.439358,
0,
0.833333
]
] | [
80,
80,
80,
8,
8,
8
] | [
[
3.75729532,
0,
2.300679843544665e-16
],
[
-1.8786469796378034,
3.253913589447584,
2.300679843544665e-16
],
[
0,
0,
8.951613
]
] | {
"object": {
"material_id": "mp-7826",
"formation_energy_per_atom": -0.6367667533333335,
"band_gap": 1.3417,
"pretty_formula": "HgO",
"e_above_hull": 0.0012865654166667,
"elements": "['Hg', 'O']",
"spacegroup.number": 152
}
} |
[
[
0.50586479,
0.53010566,
0.24999226
],
[
0.49413521,
0.46989434,
0.75000774
],
[
0.99296139,
0.0372615,
0.25324589
],
[
0.00703861,
0.9627385,
0.74675411
],
[
0,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0,
0
],
... | [
56,
56,
20,
20,
58,
58,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.95816682061104,
0,
-0.028771952361625813
],
[
-0.02176397316765347,
6.010829591651682,
-0.01920709818099214
],
[
0,
0,
8.48060422
]
] | {
"object": {
"material_id": "mp-1521090",
"formation_energy_per_atom": -3.089718142,
"band_gap": 2.1723000000000003,
"pretty_formula": "BaCaCeSnO6",
"e_above_hull": 0.0677062005000035,
"elements": "['Ba', 'Ca', 'Ce', 'O', 'Sn']",
"spacegroup.number": 2
}
} |
[
[
0,
0,
0
],
[
0.181626,
0.181626,
0
],
[
0.818374,
0.818374,
0
],
[
0.399541,
0.399541,
0
],
[
0.600459,
0.600459,
0
],
[
0.40301,
0.90301,
0.5
],
[
0.90301,
0.40301,
0.5
],
[
0.59699,
0.09699,
... | [
19,
19,
19,
25,
25,
17,
17,
17,
17,
17,
17,
17
] | [
[
4.9767141860584845,
0,
-12.375438129401726
],
[
-0.1864173785959599,
4.973221556564032,
-12.375438129401726
],
[
0,
0,
13.33863385
]
] | {
"object": {
"material_id": "mp-28076",
"formation_energy_per_atom": -1.879925902905173,
"band_gap": 1.1780000000000002,
"pretty_formula": "K3Mn2Cl7",
"e_above_hull": 0.0118116587499965,
"elements": "['Cl', 'K', 'Mn']",
"spacegroup.number": 139
}
} |
[
[
0.655672,
0.655672,
0.655672
],
[
0.344328,
0.344328,
0.344328
],
[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.713376,
0.286624,
0
],
[
0,
0.713376,
0.286624
],
[
0.286624,
0,
0.713376
... | [
59,
59,
13,
13,
13,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
[
6.332712428679496,
0,
0.8187636575123088
],
[
0.7197199600267201,
6.291681006177196,
0.8187636575123088
],
[
0,
0,
6.38542247
]
] | {
"object": {
"material_id": "mp-1106291",
"formation_energy_per_atom": -0.1450648215789481,
"band_gap": 0,
"pretty_formula": "Pr2Al3Co14",
"e_above_hull": 0.0745081483040932,
"elements": "['Al', 'Co', 'Pr']",
"spacegroup.number": 166
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.499999
],
[
0.755429,
0.755429,
0.755429
],
[
0.244572,
0.244571,
0.244571
],
[
0.046766,
0.742095,
0.473486
],
[
0.742094,
0.473486,
0.046767
],
[
0.526513,
0.953233,
0.257906
],... | [
25,
50,
5,
5,
8,
8,
8,
8,
8,
8
] | [
[
4.408004429356785,
0,
3.9086264511328337
],
[
1.7580920268407243,
4.042229345882979,
3.908626102141142
],
[
0,
0,
5.89133854
]
] | {
"object": {
"material_id": "mp-22213",
"formation_energy_per_atom": -2.4989806241264376,
"band_gap": 2.5711,
"pretty_formula": "MnSn(BO3)2",
"e_above_hull": 0,
"elements": "['B', 'Mn', 'O', 'Sn']",
"spacegroup.number": 148
}
} |
[
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
]
] | [
3,
67,
67,
76
] | [
[
4.221902552191274,
0,
2.4375165750000005
],
[
1.4073008507304248,
3.9804478988843224,
2.4375165750000005
],
[
0,
0,
4.87503315
]
] | {
"object": {
"material_id": "mp-867269",
"formation_energy_per_atom": -0.2586105945833328,
"band_gap": 0,
"pretty_formula": "LiHo2Os",
"e_above_hull": 0,
"elements": "['Ho', 'Li', 'Os']",
"spacegroup.number": 225
}
} |
[
[
0.6666666666666666,
0.3333333333333333,
0.75
],
[
0.3333333333333333,
0.6666666666666666,
0.25
],
[
0.912164,
0.607377,
0.25
],
[
0.087836,
0.392623,
0.75
],
[
0.607377,
0.695213,
0.75
],
[
0.392623,
0.304787,
0.25
],
... | [
58,
58,
17,
17,
17,
17,
17,
17
] | [
[
7.62472428,
0,
4.668797091941554e-16
],
[
-3.812362416594397,
6.603204763640155,
4.668797091941554e-16
],
[
0,
0,
4.236578
]
] | {
"object": {
"material_id": "mp-582011",
"formation_energy_per_atom": -2.70678602875,
"band_gap": 0.0108999999999994,
"pretty_formula": "CeCl3",
"e_above_hull": 0,
"elements": "['Ce', 'Cl']",
"spacegroup.number": 176
}
} |
[
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.74659,
0.25341,
0.25341
],
[
0.25341,
0.25341,
0.74659
],
[
0.25341,
0.74659,
0.74659
],
[
0.25341,
0.74659,
0.2... | [
19,
19,
3,
65,
17,
17,
17,
17,
17,
17
] | [
[
6.374184687166553,
0,
3.680137245000001
],
[
2.124728229055518,
6.0096389557745615,
3.680137245000001
],
[
0,
0,
7.36027449
]
] | {
"object": {
"material_id": "mp-1111130",
"formation_energy_per_atom": -2.431987039933333,
"band_gap": 5.1038,
"pretty_formula": "K2LiTbCl6",
"e_above_hull": 0.0326324765000007,
"elements": "['Cl', 'K', 'Li', 'Tb']",
"spacegroup.number": 225
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.729823
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.270177
]
] | [
81,
49,
49,
49
] | [
[
3.292527,
0,
2.0160913258281188e-16
],
[
-2.0160913258281188e-16,
3.292527,
2.0160913258281188e-16
],
[
0,
0,
10.620154
]
] | {
"object": {
"material_id": "mp-1216611",
"formation_energy_per_atom": 0.0157017466666666,
"band_gap": 0,
"pretty_formula": "TlIn3",
"e_above_hull": 0.0157017466666666,
"elements": "['In', 'Tl']",
"spacegroup.number": 123
}
} |
[
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0.374392,
0.876823,
0.374392
],
[
0.374392,
0.374392,
0.374392
],
[
0.876823,
0.374392,
0.374392
],
[
0.374392,
0.374392,
0.876823
]
] | [
68,
48,
29,
29,
29,
29
] | [
[
4.400362579835531,
0,
2.5405505200000005
],
[
1.4667875266118438,
4.148701626508313,
2.5405505200000005
],
[
0,
0,
5.08110104
]
] | {
"object": {
"material_id": "mp-12008",
"formation_energy_per_atom": -0.2504340133333335,
"band_gap": 0,
"pretty_formula": "ErCdCu4",
"e_above_hull": 0,
"elements": "['Er', 'Cd', 'Cu']",
"spacegroup.number": 216
}
} |
[
[
0.340445,
0.901319,
0.123472
],
[
0.840445,
0.598681,
0.876528
],
[
0.659555,
0.401319,
0.376528
],
[
0.159555,
0.098681,
0.623472
],
[
0.160957,
0.664381,
0.047739
],
[
0.660957,
0.835619,
0.952261
],
[
0.839043,
... | [
34,
34,
34,
34,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
[
5.389344,
0,
3.300021439551997e-16
],
[
-3.538544059651728e-16,
5.778881,
3.538544059651728e-16
],
[
0,
0,
11.066188
]
] | {
"object": {
"material_id": "mp-29172",
"formation_energy_per_atom": -2.07306927496875,
"band_gap": 4.1432,
"pretty_formula": "SeF4",
"e_above_hull": 0,
"elements": "['F', 'Se']",
"spacegroup.number": 19
}
} |
[
[
0.500054,
0.499844,
0.499944
],
[
0.500035,
0.500141,
0.999952
],
[
0.00007,
0.000016,
0.000062
],
[
0.99983,
0.999848,
0.49998
],
[
0.983591,
0.490516,
0.238244
],
[
0.521377,
0.998869,
0.742452
],
[
0.016624,
... | [
25,
25,
25,
25,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
4.711544387513638,
0,
0.19191874553086286
],
[
0.10014302359958406,
5.409128770466761,
1.461108896289465
],
[
0,
0,
7.47226002
]
] | {
"object": {
"material_id": "mp-1285501",
"formation_energy_per_atom": -2.3967540239195406,
"band_gap": 0.5985999999999998,
"pretty_formula": "MnBO3",
"e_above_hull": 0.0298327669687612,
"elements": "['B', 'Mn', 'O']",
"spacegroup.number": 2
}
} |
[
[
0.177084,
0.840633,
0.261087
],
[
0.822916,
0.159367,
0.738913
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0.171082,
0.811597,
0.745199
],
[
0.828918,
0.188403,
0.254801
],
[
0.577843,
0.420167,
0.736731
],
... | [
20,
20,
40,
22,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.391766766586693,
0,
-1.3330083530647037
],
[
-1.9142471983325569,
5.105843043052956,
-1.3696351595032794
],
[
0,
0,
7.31170787
]
] | {
"object": {
"material_id": "mp-1227799",
"formation_energy_per_atom": -3.5158645883333346,
"band_gap": 3.1437,
"pretty_formula": "Ca2ZrTi(SiO5)2",
"e_above_hull": 0.0148005195833622,
"elements": "['Ca', 'O', 'Si', 'Ti', 'Zr']",
"spacegroup.number": 2
}
} |
[
[
0.894142,
0.5,
0.394142
],
[
0.5,
0.394142,
0.894142
],
[
0.105858,
0.5,
0.605858
],
[
0.605858,
0.105858,
0.5
],
[
0.5,
0.605858,
0.105858
],
[
0.394142,
0.894142,
0.5
],
[
0.628409,
0.788029,
0.159619
]... | [
7,
7,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
7.0680353139195375,
0,
-2.4989278494460265
],
[
-3.534017655784614,
6.121098137378315,
-2.4989278494460265
],
[
0,
0,
7.49678355
]
] | {
"object": {
"material_id": "mp-557865",
"formation_energy_per_atom": -0.6667739672222228,
"band_gap": 2.8748,
"pretty_formula": "NO2",
"e_above_hull": 0.0195062111111106,
"elements": "['N', 'O']",
"spacegroup.number": 204
}
} |
[
[
0,
0.5,
0.168968
],
[
0.5,
0,
0.831032
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.725714
],
[
0.5,
0,
0.274286
]
] | [
3,
3,
26,
26,
33,
33
] | [
[
3.790629,
0,
2.321090835802566e-16
],
[
-2.321090835802566e-16,
3.790629,
2.321090835802566e-16
],
[
0,
0,
6.107451
]
] | {
"object": {
"material_id": "mp-21471",
"formation_energy_per_atom": -0.4413801444444445,
"band_gap": 0,
"pretty_formula": "LiFeAs",
"e_above_hull": 0,
"elements": "['Li', 'Fe', 'As']",
"spacegroup.number": 129
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | [
62,
67,
12,
12
] | [
[
4.665014019618293,
0,
2.6933471000000004
],
[
1.5550046732060978,
4.398217396803211,
2.6933471000000004
],
[
0,
0,
5.3866942
]
] | {
"object": {
"material_id": "mp-867130",
"formation_energy_per_atom": -0.0872676212499996,
"band_gap": 0,
"pretty_formula": "SmHoMg2",
"e_above_hull": 0,
"elements": "['Sm', 'Ho', 'Mg']",
"spacegroup.number": 225
}
} |
[
[
0.972744,
0.945489,
0.04132
],
[
0.624999,
0.249999,
0.625
],
[
0.277254,
0.55451,
0.20868
],
[
0.625,
0.250001,
0.124999
],
[
0.625003,
0.75,
0.625007
],
[
0.125007,
0.750009,
0.624994
],
[
0.864348,
0.728696,... | [
3,
3,
3,
25,
25,
25,
8,
8,
8,
8,
9,
9,
9,
9
] | [
[
5.8037924499959646,
0,
-0.000006844522566290713
],
[
-2.9019014561632304,
4.427662616599534,
2.9177521933160477
],
[
0,
0,
6.07094529
]
] | {
"object": {
"material_id": "mp-753615",
"formation_energy_per_atom": -2.539350996699507,
"band_gap": 0.7538,
"pretty_formula": "Li3Mn3(OF)4",
"e_above_hull": 0.0482560487946441,
"elements": "['F', 'Li', 'Mn', 'O']",
"spacegroup.number": 12
}
} |
[
[
0.41326,
0.41326,
0
],
[
0.58674,
0,
0
],
[
0,
0.58674,
0
],
[
0,
0.249031,
0.5
],
[
0.750969,
0.750969,
0.5
],
[
0.249031,
0,
0.5
],
[
0.3333333333333333,
0.6666666666666666,
0.5
],
[
0,
0,
... | [
57,
57,
57,
50,
50,
50,
78,
78,
78
] | [
[
7.73249243,
0,
4.73478605191532e-16
],
[
-3.866246642768284,
6.696534631978713,
4.73478605191532e-16
],
[
0,
0,
4.211861
]
] | {
"object": {
"material_id": "mp-13250",
"formation_energy_per_atom": -1.078406381111111,
"band_gap": 0,
"pretty_formula": "LaSnPt",
"e_above_hull": 0,
"elements": "['La', 'Pt', 'Sn']",
"spacegroup.number": 189
}
} |
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.422441,
0.422441,
0.229899
],
[
0.577559,
0.577559,
0.770101
]
] | [
11,
29,
8,
8
] | [
[
3.164915893239704,
0,
1.675258003556244
],
[
1.94705010184509,
2.495132964830993,
1.675258003556244
],
[
0,
0,
6.12246454
]
] | {
"object": {
"material_id": "mp-4541",
"formation_energy_per_atom": -1.3468941441379307,
"band_gap": 0.6434,
"pretty_formula": "NaCuO2",
"e_above_hull": 0.0077254162499995,
"elements": "['Na', 'Cu', 'O']",
"spacegroup.number": 12
}
} |
[
[
0.828172,
0.828172,
0
],
[
0.171828,
0.171828,
0
],
[
0,
0,
0
],
[
0.583257,
0.583257,
0
],
[
0.416743,
0.416743,
0
],
[
0.695815,
0.695815,
0
],
[
0.304185,
0.304185,
0
]
] | [
92,
92,
92,
14,
14,
6,
6
] | [
[
3.576914973240331,
0,
-7.993613413958743
],
[
-0.1630960026393711,
3.5731947077809707,
-7.993613413958743
],
[
0,
0,
8.75740693
]
] | {
"object": {
"material_id": "mp-28838",
"formation_energy_per_atom": -0.2340299314285719,
"band_gap": 0,
"pretty_formula": "U3(SiC)2",
"e_above_hull": 0,
"elements": "['U', 'Si', 'C']",
"spacegroup.number": 139
}
} |
[
[
0.75,
0.497054,
0.807696
],
[
0.25,
0.002946,
0.307696
],
[
0.75,
0.997054,
0.692304
],
[
0.25,
0.502946,
0.192304
],
[
0.25,
0.792188,
0.890785
],
[
0.25,
0.292188,
0.609215
],
[
0.75,
0.207812,
0.109215
... | [
66,
66,
66,
66,
32,
32,
32,
32,
77,
77,
77,
77
] | [
[
4.33114,
0,
2.652058368829534e-16
],
[
-4.2293373152041705e-16,
6.907032,
4.2293373152041705e-16
],
[
0,
0,
7.616529
]
] | {
"object": {
"material_id": "mp-21323",
"formation_energy_per_atom": -0.9358494525,
"band_gap": 0,
"pretty_formula": "DyGeIr",
"e_above_hull": 0,
"elements": "['Dy', 'Ge', 'Ir']",
"spacegroup.number": 62
}
} |
[
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.761429,
0.238571,
0.238571
],
[
0.238571,
0.238571,
0.761429
],
[
0.238571,
0.761429,
0.761429
],
[
0.238571,
0.7614... | [
55,
55,
81,
51,
53,
53,
53,
53,
53,
53
] | [
[
7.789858704513467,
0,
4.497477020000001
],
[
2.596619568171156,
7.344349219262035,
4.497477020000001
],
[
0,
0,
8.99495404
]
] | {
"object": {
"material_id": "mp-1112105",
"formation_energy_per_atom": -1.1306898189195405,
"band_gap": 0.9321000000000002,
"pretty_formula": "Cs2TlSbI6",
"e_above_hull": 0.0234170920000011,
"elements": "['Cs', 'I', 'Sb', 'Tl']",
"spacegroup.number": 225
}
} |
[
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
20,
20,
47,
79
] | [
[
4.499690610080486,
0,
2.5978975850000006
],
[
1.4998968700268287,
4.242348991505793,
2.5978975850000006
],
[
0,
0,
5.19579517
]
] | {
"object": {
"material_id": "mp-983850",
"formation_energy_per_atom": -0.5582747366666667,
"band_gap": 0,
"pretty_formula": "Ca2AgAu",
"e_above_hull": 0.0156272449999996,
"elements": "['Ag', 'Au', 'Ca']",
"spacegroup.number": 225
}
} |
[
[
0,
0,
0
],
[
0.75,
0.25,
0.5
],
[
0.25,
0.75,
0.5
],
[
0.367945,
0.367945,
0
],
[
0.632055,
0.632055,
0
]
] | [
71,
26,
26,
14,
14
] | [
[
3.6582310971357557,
0,
-4.040508449474469
],
[
-0.5434820738682395,
3.617634862093596,
-4.040508449474469
],
[
0,
0,
5.45053789
]
] | {
"object": {
"material_id": "mp-571098",
"formation_energy_per_atom": -0.6435139379999996,
"band_gap": 0,
"pretty_formula": "Lu(FeSi)2",
"e_above_hull": 0,
"elements": "['Fe', 'Lu', 'Si']",
"spacegroup.number": 139
}
} |
[
[
0,
0,
0
],
[
0.36886,
0.36886,
0
],
[
0.63114,
0.63114,
0
],
[
0.25,
0.75,
0.5
],
[
0.75,
0.25,
0.5
]
] | [
70,
14,
14,
76,
76
] | [
[
3.908538705962669,
0,
-4.0744831431657715
],
[
-0.6319190420749002,
3.857117205928733,
-4.0744831431657715
],
[
0,
0,
5.64606834
]
] | {
"object": {
"material_id": "mp-567093",
"formation_energy_per_atom": -0.6040158380000008,
"band_gap": 0,
"pretty_formula": "Yb(SiOs)2",
"e_above_hull": 0,
"elements": "['Os', 'Si', 'Yb']",
"spacegroup.number": 139
}
} |
[
[
0.734737,
0.265263,
0.382724
],
[
0.265263,
0.734737,
0.617276
],
[
0.234737,
0.765263,
0.117276
],
[
0.765263,
0.234737,
0.882724
],
[
0.234435,
0.765565,
0.343096
],
[
0.765565,
0.234435,
0.656904
],
[
0.734435,
... | [
62,
62,
62,
62,
33,
33,
33,
33,
33,
33,
33,
33,
79,
79,
79,
79
] | [
[
4.08193578,
0,
2.4994647936510275e-16
],
[
-0.008230718551612249,
4.08192748187867,
2.4994647936510275e-16
],
[
0,
0,
20.685303
]
] | {
"object": {
"material_id": "mp-1106039",
"formation_energy_per_atom": -0.7581742499999997,
"band_gap": 0,
"pretty_formula": "SmAs2Au",
"e_above_hull": 0.0016579349999998,
"elements": "['As', 'Au', 'Sm']",
"spacegroup.number": 64
}
} |
[
[
0.600097,
0.600097,
0
],
[
0.99656,
0.99656,
0
],
[
0.356126,
0.856126,
0.5
],
[
0.856126,
0.356126,
0.5
],
[
0.249891,
0.249891,
0
]
] | [
56,
14,
14,
14,
78
] | [
[
4.116583579921286,
0,
-4.3391267043361035
],
[
-0.6549788041581182,
4.064143592022944,
-4.3391267043361035
],
[
0,
0,
5.9811605
]
] | {
"object": {
"material_id": "mp-1069809",
"formation_energy_per_atom": -0.5526240540000004,
"band_gap": 0,
"pretty_formula": "BaSi3Pt",
"e_above_hull": 0.0025208084999999,
"elements": "['Ba', 'Pt', 'Si']",
"spacegroup.number": 107
}
} |
[
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | [
60,
60,
30,
47
] | [
[
4.5702114224413215,
0,
2.6386127950000002
],
[
1.5234038074804406,
4.308836651019301,
2.6386127950000002
],
[
0,
0,
5.27722559
]
] | {
"object": {
"material_id": "mp-976341",
"formation_energy_per_atom": -0.2799253741666669,
"band_gap": 0,
"pretty_formula": "Nd2ZnAg",
"e_above_hull": 0.0051019999999994,
"elements": "['Nd', 'Zn', 'Ag']",
"spacegroup.number": 225
}
} |
[
[
0.654979,
0.655099,
0.639937
],
[
0.345021,
0.344901,
0.360063
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.894904,
0.898644,
0.897322
],
[
0.105096,
0.101356,
0.102678
],
[
0.343122,
0.343598,
0.851519
],
[
... | [
62,
62,
25,
25,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
6
] | [
[
6.441895355165065,
0,
0.7554453572390123
],
[
0.7204537792446176,
6.3531299388637565,
0.7575843030288144
],
[
0,
0,
6.42147412
]
] | {
"object": {
"material_id": "mp-1219317",
"formation_energy_per_atom": -0.0580757612931023,
"band_gap": 0,
"pretty_formula": "Sm2Mn2Al2Fe13C",
"e_above_hull": 0.0547342893724183,
"elements": "['Al', 'C', 'Fe', 'Mn', 'Sm']",
"spacegroup.number": 2
}
} |
[
[
0.142972,
0.305556,
0.606897
],
[
0.393103,
0.857028,
0.694444
],
[
0.694444,
0.393103,
0.857028
],
[
0.305556,
0.606897,
0.142972
],
[
0.606897,
0.142972,
0.305556
],
[
0.857028,
0.694444,
0.393103
],
[
0,
0,
... | [
57,
57,
57,
57,
57,
57,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
6.788827602815447,
0,
-1.005507007629397
],
[
-1.1654041475438541,
6.688050044193488,
-1.005507007629397
],
[
0,
0,
6.86288739
]
] | {
"object": {
"material_id": "mp-755135",
"formation_energy_per_atom": -3.6233296831578943,
"band_gap": 3.462699999999999,
"pretty_formula": "La6WO12",
"e_above_hull": 0,
"elements": "['La', 'O', 'W']",
"spacegroup.number": 148
}
} |
[
[
0,
0,
0
],
[
0.328805,
0.328805,
0.328805
],
[
0.671195,
0.671195,
0.671195
],
[
0.5,
0.5,
0.5
],
[
0.903246,
0.582441,
0.250955
],
[
0.582441,
0.250955,
0.903246
],
[
0.250955,
0.903246,
0.582441
],
[
... | [
72,
72,
72,
27,
16,
16,
16,
16,
16,
16
] | [
[
5.49671735260401,
0,
3.9575565462941014
],
[
2.0272178606610796,
5.1092356962499546,
3.9575565462941014
],
[
0,
0,
6.77319435
]
] | {
"object": {
"material_id": "mp-1224454",
"formation_energy_per_atom": -1.6440192633750008,
"band_gap": 0,
"pretty_formula": "Hf3CoS6",
"e_above_hull": 0.0771009884999962,
"elements": "['Co', 'Hf', 'S']",
"spacegroup.number": 148
}
} |
[
[
0.75,
0.75,
0
],
[
0.25,
0.25,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.959993,
0.459993,
0.147687
],
[
0.687694,
0.187694,
0.147687
],
[
0.040007,
0.540007,
0.852313
],
[
0.540007,
0.687694,
... | [
20,
20,
46,
46,
9,
9,
9,
9,
9,
9,
9,
9
] | [
[
5.105571818813329,
0,
-4.264423364176635
],
[
-1.116745190282684,
4.981941767728858,
-4.264423364176635
],
[
0,
0,
6.65223047
]
] | {
"object": {
"material_id": "mp-8161",
"formation_energy_per_atom": -2.8363586683333337,
"band_gap": 1.0092,
"pretty_formula": "CaPdF4",
"e_above_hull": 0,
"elements": "['Ca', 'Pd', 'F']",
"spacegroup.number": 140
}
} |
[
[
0.638508,
0.361492,
0.25
],
[
0.361492,
0.638508,
0.75
],
[
0.922065,
0.077935,
0.113221
],
[
0.077935,
0.922065,
0.886779
],
[
0.077935,
0.922065,
0.613221
],
[
0.922065,
0.077935,
0.386779
],
[
0.785928,
0.21... | [
71,
71,
71,
71,
71,
71,
26,
26,
26,
26,
14,
14,
14,
14,
14,
14
] | [
[
5.51782054,
0,
3.37869063129026e-16
],
[
-4.045994466046234,
3.7518358562667866,
3.37869063129026e-16
],
[
0,
0,
13.320838
]
] | {
"object": {
"material_id": "mp-1210813",
"formation_energy_per_atom": -0.6805805299999994,
"band_gap": 0,
"pretty_formula": "Lu3Fe2Si3",
"e_above_hull": 0,
"elements": "['Fe', 'Lu', 'Si']",
"spacegroup.number": 63
}
} |
[
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.726332,
0.450216,
0.449594
],
[
0.273668,
0.723263,
0.723885
],
[
0.000622,
0.950216,
0.223885
],
[
0.999378,
0.223263,
0.949594
],
[
0.999378,
0.276115,
0.549784
],
... | [
59,
59,
28,
28,
28,
28,
28,
28,
28,
28,
50,
50,
50,
50
] | [
[
6.307782022118065,
0,
-2.302613816973646
],
[
-3.2213656359085947,
5.5011042464634095,
-2.1096919059434422
],
[
0,
0,
6.71491954
]
] | {
"object": {
"material_id": "mp-1104946",
"formation_energy_per_atom": -0.4050221028571426,
"band_gap": 0,
"pretty_formula": "Pr(Ni2Sn)2",
"e_above_hull": 0,
"elements": "['Ni', 'Pr', 'Sn']",
"spacegroup.number": 140
}
} |
[
[
0.48477,
0.952054,
0.25
],
[
0.98477,
0.547946,
0.75
],
[
0.01523,
0.452054,
0.25
],
[
0.51523,
0.047946,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.... | [
57,
57,
57,
57,
68,
68,
68,
68,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.877087,
0,
3.5986778914302606e-16
],
[
-3.721042762630865e-16,
6.076924,
3.721042762630865e-16
],
[
0,
0,
8.514153
]
] | {
"object": {
"material_id": "mp-7538",
"formation_energy_per_atom": -3.9386162420000006,
"band_gap": 4.4425,
"pretty_formula": "LaErO3",
"e_above_hull": 0.0270023546249991,
"elements": "['Er', 'La', 'O']",
"spacegroup.number": 62
}
} |
[
[
0.3333333333333333,
0.6666666666666666,
0.25
],
[
0.6666666666666666,
0.3333333333333333,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333333333333,
0.6666666666666666,
0.91706
],
[
0.3333333333333333,
0.6666666666666666,
0... | [
55,
55,
39,
39,
8,
8,
8,
8
] | [
[
3.56759397,
0,
2.1845212680089492e-16
],
[
-1.78379695534171,
3.0896270255314002,
2.1845212680089492e-16
],
[
0,
0,
13.753315
]
] | {
"object": {
"material_id": "mp-541044",
"formation_energy_per_atom": -2.948288286149425,
"band_gap": 2.8461,
"pretty_formula": "CsYO2",
"e_above_hull": 0,
"elements": "['Cs', 'O', 'Y']",
"spacegroup.number": 194
}
} |
[
[
0.110901,
0.824822,
0.93252
],
[
0.110901,
0.175178,
0.56748
],
[
0.889099,
0.175178,
0.06748
],
[
0.889099,
0.824822,
0.43252
],
[
0.402856,
0.5,
0.25
],
[
0.597144,
0.5,
0.75
],
[
0.616612,
0.713694,
0.86... | [
3,
3,
3,
3,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9
] | [
[
3.137134,
0,
1.9209405557981665e-16
],
[
-2.9013115491759784e-16,
4.738201334778296,
2.128209581696825
],
[
0,
0,
10.71736485
]
] | {
"object": {
"material_id": "mp-777418",
"formation_energy_per_atom": -2.8914812623809527,
"band_gap": 3.5946,
"pretty_formula": "Li2FeF4",
"e_above_hull": 0.0285561664285705,
"elements": "['F', 'Fe', 'Li']",
"spacegroup.number": 13
}
} |
[
[
0.893979,
0.106021,
0
],
[
0.281702,
0.429712,
0.631502
],
[
0.570288,
0.718298,
0.368498
],
[
0.220289,
0.444764,
0.26153
],
[
0.555236,
0.779711,
0.73847
],
[
0.610052,
0.389948,
0.5
],
[
0.064693,
0.532983,
... | [
56,
25,
25,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.202483922820406,
0,
0.5724157932999462
],
[
2.7154949801196997,
4.4375585607572,
0.5724157932999462
],
[
0,
0,
8.39908657
]
] | {
"object": {
"material_id": "mp-1103900",
"formation_energy_per_atom": -2.6568724812520537,
"band_gap": 2.2588000000000004,
"pretty_formula": "BaMn2P2O9",
"e_above_hull": 0.0248547098809552,
"elements": "['Ba', 'Mn', 'O', 'P']",
"spacegroup.number": 5
}
} |
[
[
0.798709,
0.798709,
0.798709
],
[
0.201291,
0.201291,
0.201291
],
[
0,
0,
0
],
[
0.59411,
0.59411,
0.59411
],
[
0.40589,
0.40589,
0.40589
],
[
0.232789,
0.731726,
0.731726
],
[
0.731726,
0.232789,
0.731726
... | [
38,
38,
38,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.291833331393632,
0,
5.3386820375498685
],
[
2.1975848884263285,
4.813950629722834,
5.3386820375498685
],
[
0,
0,
7.51698319
]
] | {
"object": {
"material_id": "mp-19386",
"formation_energy_per_atom": -3.018444213076924,
"band_gap": 3.7148,
"pretty_formula": "Sr3V2O8",
"e_above_hull": 0,
"elements": "['O', 'Sr', 'V']",
"spacegroup.number": 166
}
} |
[
[
0,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
]
] | [
27,
14,
14
] | [
[
3.282400764547963,
0,
1.8950949650000004
],
[
1.0941335881826546,
3.0946771189116973,
1.8950949650000004
],
[
0,
0,
3.79018993
]
] | {
"object": {
"material_id": "mp-2379",
"formation_energy_per_atom": -0.4214179883333327,
"band_gap": 0,
"pretty_formula": "CoSi2",
"e_above_hull": 0,
"elements": "['Co', 'Si']",
"spacegroup.number": 225
}
} |
[
[
0.6666666666666666,
0.3333333333333333,
0.302604
],
[
0.3333333333333333,
0.6666666666666666,
0.697396
],
[
0,
0,
0
],
[
0.847,
0.153,
0.792053
],
[
0.847,
0.694,
0.792053
],
[
0.306,
0.153,
0.792053
],
[
0.153,
... | [
55,
55,
41,
9,
9,
9,
9,
9,
9
] | [
[
6.52926804,
0,
3.9980236029805564e-16
],
[
-3.2646340584890416,
5.6545119685361716,
3.9980236029805564e-16
],
[
0,
0,
5.029882
]
] | {
"object": {
"material_id": "mp-8995",
"formation_energy_per_atom": -3.248234163429119,
"band_gap": 0.2490999999999998,
"pretty_formula": "Cs2NbF6",
"e_above_hull": 0,
"elements": "['Cs', 'Nb', 'F']",
"spacegroup.number": 164
}
} |
[
[
0.759113,
0.759113,
0.218861
],
[
0.241585,
0.241585,
0.774388
],
[
0.501275,
0.501275,
0.49047
],
[
0.385179,
0.385179,
0.933772
],
[
0.619045,
0.619045,
0.04173
],
[
0.861026,
0.861026,
0.501737
],
[
0.132777,
... | [
40,
24,
29,
16,
16,
16,
16
] | [
[
6.085275081520158,
0,
2.993989516185428
],
[
5.02785876704189,
3.428003651755665,
2.993989516185428
],
[
0,
0,
6.0790311
]
] | {
"object": {
"material_id": "mp-1239122",
"formation_energy_per_atom": -1.181213200357142,
"band_gap": 0.2366999999999999,
"pretty_formula": "ZrCrCuS4",
"e_above_hull": 0.0775993489285715,
"elements": "['Cr', 'Cu', 'S', 'Zr']",
"spacegroup.number": 8
}
} |
[
[
0.38406,
0.38406,
0.38406
],
[
0.887501,
0.887501,
0.887501
],
[
0.112499,
0.112499,
0.112499
],
[
0.61594,
0.61594,
0.61594
],
[
0.5,
0.5,
0.5
],
[
0.748307,
0.748307,
0.748307
],
[
0.251693,
0.251693,
0.2... | [
38,
38,
38,
38,
35,
7,
7,
17
] | [
[
3.9001755110693153,
0,
14.188151438412376
],
[
1.914577063128804,
3.397905779518596,
14.188151438412376
],
[
0,
0,
14.71444879
]
] | {
"object": {
"material_id": "mp-1218383",
"formation_energy_per_atom": -1.5898527980208337,
"band_gap": 1.9115,
"pretty_formula": "Sr4BrN2Cl",
"e_above_hull": 0.0007924875,
"elements": "['Br', 'Cl', 'N', 'Sr']",
"spacegroup.number": 166
}
} |
[
[
0.352514,
0.352514,
0.352514
],
[
0.856466,
0.856466,
0.856466
],
[
0.592127,
0.592127,
0.592127
],
[
0.103746,
0.103746,
0.103746
],
[
0.857194,
0.365576,
0.141518
],
[
0.537082,
0.537082,
0.537082
],
[
0.141518,
... | [
19,
11,
5,
5,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.362330206126105,
0,
6.551896677641338
],
[
1.9816377376417345,
3.886262562415768,
6.551896677641338
],
[
0,
0,
7.87129495
]
] | {
"object": {
"material_id": "mp-568439",
"formation_energy_per_atom": -0.4645123081570883,
"band_gap": 6.394,
"pretty_formula": "KNa(BH4)2",
"e_above_hull": 0.0109724725000006,
"elements": "['B', 'H', 'K', 'Na']",
"spacegroup.number": 146
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.182209,
0.182209,
0.453373
],
[
0.182209,
0.453373,
0.182209
],
[
0.453373,
0.182209,
0.182209
],
[
0.182209,
0.182209,
0.182209
],
[
0.817791,
0.817791,
0.546627
],
[
... | [
11,
49,
1,
1,
1,
1,
1,
1,
1,
1,
7,
7,
9,
9,
9,
9,
9,
9
] | [
[
5.3689091967529965,
0,
3.099741170000001
],
[
1.7896363989176658,
5.061856134131818,
3.099741170000001
],
[
0,
0,
6.19948234
]
] | {
"object": {
"material_id": "mp-643394",
"formation_energy_per_atom": -1.6584980884195406,
"band_gap": 5.0083,
"pretty_formula": "NaInH8(NF3)2",
"e_above_hull": 0.0278713361111107,
"elements": "['F', 'H', 'In', 'N', 'Na']",
"spacegroup.number": 225
}
} |
[
[
0,
0,
0
],
[
0.75,
0.25,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.5
],
[
0.044497,
0.125,
0.419497
],
[
0.875,
0.294497,
0.919497
],
[
0.705503,
0.625,
0.580503
],
[
0.375,
0.955503,
0.080503... | [
3,
3,
47,
47,
9,
9,
9,
9
] | [
[
4.583485307873138,
0,
-3.2345856787684863
],
[
-1.2309579130324249,
4.415096848748822,
-3.2345856787684863
],
[
0,
0,
5.60989145
]
] | {
"object": {
"material_id": "mp-758604",
"formation_energy_per_atom": -2.14644846375,
"band_gap": 1.3824,
"pretty_formula": "LiAgF2",
"e_above_hull": 0.0535445150000004,
"elements": "['Li', 'Ag', 'F']",
"spacegroup.number": 122
}
} |
[
[
0.601942,
0,
0
],
[
0.398058,
0.398058,
0
],
[
0,
0.601942,
0
],
[
0.725753,
0.725753,
0.5
],
[
0,
0.274247,
0.5
],
[
0.274247,
0,
0.5
],
[
0.6666666666666666,
0.3333333333333333,
0.5
],
[
0,
0,... | [
21,
21,
21,
49,
49,
49,
78,
78,
78
] | [
[
7.6435357,
0,
4.680315764586762e-16
],
[
-3.821767546150834,
6.619496266360661,
4.680315764586762e-16
],
[
0,
0,
3.520238
]
] | {
"object": {
"material_id": "mp-31297",
"formation_energy_per_atom": -0.905873285,
"band_gap": 0,
"pretty_formula": "ScInPt",
"e_above_hull": 0,
"elements": "['Sc', 'In', 'Pt']",
"spacegroup.number": 189
}
} |
[
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0
]
] | [
72,
43,
43,
51
] | [
[
3.9747551659082774,
0,
2.2948259650000002
],
[
1.3249183886360927,
3.747435108493338,
2.2948259650000002
],
[
0,
0,
4.58965193
]
] | {
"object": {
"material_id": "mp-865023",
"formation_energy_per_atom": -0.3722412849999994,
"band_gap": 0,
"pretty_formula": "HfTc2Sb",
"e_above_hull": 0,
"elements": "['Hf', 'Tc', 'Sb']",
"spacegroup.number": 225
}
} |
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.244537
],
[
0.5,
0,
0.755463
],
[
0.5,
0,
0.244537
],
[
0,
0.5,
0.755463
],
[
0.5,
0.5,
0.121031
],
[
0,
0,
0.629213
],
[
0,
0,
0.37... | [
57,
58,
25,
25,
25,
25,
14,
14,
14,
14
] | [
[
3.976298,
0,
2.434780309078011e-16
],
[
-2.434780309078011e-16,
3.976298,
2.434780309078011e-16
],
[
0,
0,
10.521275
]
] | {
"object": {
"material_id": "mp-1222964",
"formation_energy_per_atom": -0.5374997561724129,
"band_gap": 0,
"pretty_formula": "LaCe(MnSi)4",
"e_above_hull": 0.0005001100000008,
"elements": "['Ce', 'La', 'Mn', 'Si']",
"spacegroup.number": 123
}
} |
[
[
0.622835,
0.372835,
0.25
],
[
0.377165,
0.627165,
0.75
],
[
0.047265,
0.797265,
0.25
],
[
0.952735,
0.202735,
0.75
],
[
0.208151,
0.958151,
0.25
],
[
0.791849,
0.041849,
0.75
]
] | [
59,
59,
32,
32,
32,
32
] | [
[
4.133213935021364,
0,
-7.51972970527328
],
[
-0.25691089284369983,
4.013381509797745,
-7.580010417075691
],
[
0,
0,
8.5807804
]
] | {
"object": {
"material_id": "mp-1077183",
"formation_energy_per_atom": -0.6201167666666668,
"band_gap": 0,
"pretty_formula": "PrGe2",
"e_above_hull": 0.0442321766666671,
"elements": "['Ge', 'Pr']",
"spacegroup.number": 74
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.250023
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.749977
],
[
0,
0,
0.197545
],
[
0.5,
0.5,
0.447209
],
[
0,
0,
0.696623
],
[
0.5,
0.5,
0.947262
],
[
0.5,
0.5,
... | [
39,
67,
67,
67,
6,
6,
6,
6,
6,
6,
6,
6
] | [
[
3.667026,
0,
2.245405826645061e-16
],
[
-2.245405826645061e-16,
3.667026,
2.245405826645061e-16
],
[
0,
0,
12.354377
]
] | {
"object": {
"material_id": "mp-1215940",
"formation_energy_per_atom": -0.1911922897222216,
"band_gap": 0,
"pretty_formula": "YHo3C8",
"e_above_hull": 0.0755465791666676,
"elements": "['C', 'Ho', 'Y']",
"spacegroup.number": 123
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
]
] | [
58,
83,
79,
79
] | [
[
4.468898072259462,
0,
2.5801195050000003
],
[
1.489632690753154,
4.213317508434874,
2.5801195050000003
],
[
0,
0,
5.16023901
]
] | {
"object": {
"material_id": "mp-861888",
"formation_energy_per_atom": -0.5811202737499999,
"band_gap": 0,
"pretty_formula": "CeBiAu2",
"e_above_hull": 0,
"elements": "['Ce', 'Bi', 'Au']",
"spacegroup.number": 225
}
} |
[
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
]
] | [
3,
49,
49,
28
] | [
[
3.9282381268884534,
0,
2.2679693400000005
],
[
1.309412708962818,
3.7035784235178224,
2.2679693400000005
],
[
0,
0,
4.53593868
]
] | {
"object": {
"material_id": "mp-1185381",
"formation_energy_per_atom": -0.2161347383333334,
"band_gap": 0,
"pretty_formula": "LiIn2Ni",
"e_above_hull": 0.0029566149999995,
"elements": "['In', 'Li', 'Ni']",
"spacegroup.number": 225
}
} |
[
[
0.350506,
0.701125,
0.113662
],
[
0.854701,
0.708291,
0.62208
],
[
0.103647,
0.207098,
0.368193
],
[
0.600218,
0.200002,
0.866525
],
[
0.197611,
0.396385,
0.739851
],
[
0.695008,
0.388925,
0.22333
],
[
0.44834,
... | [
40,
40,
40,
22,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.867391714456813,
0,
-0.0020426018758611915
],
[
-2.9348255333804363,
4.86961125572792,
-1.6967728168849259
],
[
0,
0,
10.17431452
]
] | {
"object": {
"material_id": "mp-1215966",
"formation_energy_per_atom": -2.8080511066666665,
"band_gap": 2.8966,
"pretty_formula": "Zr3Ti(PbO3)4",
"e_above_hull": 0.031446905859374,
"elements": "['O', 'Pb', 'Ti', 'Zr']",
"spacegroup.number": 1
}
} |
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
]
] | [
20,
48,
8,
8
] | [
[
3.4,
0,
2.0818995585505003e-16
],
[
-2.0818995585505003e-16,
3.4,
2.0818995585505003e-16
],
[
0,
0,
4.803348
]
] | {
"object": {
"material_id": "mp-753287",
"formation_energy_per_atom": -2.3535980549999995,
"band_gap": 0.6972,
"pretty_formula": "CaCdO2",
"e_above_hull": 0,
"elements": "['Ca', 'Cd', 'O']",
"spacegroup.number": 123
}
} |
[
[
0,
0.5,
0.342812
],
[
0.5,
0,
0.657188
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.788254
],
[
0.5,
0,
0.211746
]
] | [
19,
19,
48,
48,
51,
51
] | [
[
4.852242,
0,
2.971141316994176e-16
],
[
-2.971141316994176e-16,
4.852242,
2.971141316994176e-16
],
[
0,
0,
8.408167
]
] | {
"object": {
"material_id": "mp-1018652",
"formation_energy_per_atom": -0.4602990643333336,
"band_gap": 0,
"pretty_formula": "KCdSb",
"e_above_hull": 0,
"elements": "['K', 'Cd', 'Sb']",
"spacegroup.number": 129
}
} |
[
[
0.497181,
0.932028,
0.795994
],
[
0.002451,
0.002265,
0.016801
],
[
0.503813,
0.494902,
0.99994
],
[
0.00573,
0.004181,
0.503241
],
[
0.498507,
0.50118,
0.49335
],
[
0.320456,
0.185898,
0.424821
],
[
0.12647,
0... | [
3,
23,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.030690069497896,
0,
-0.005430000391788735
],
[
-0.003693306829711291,
5.30170727914202,
-0.3375145763570298
],
[
0,
0,
7.34962872
]
] | {
"object": {
"material_id": "mp-761280",
"formation_energy_per_atom": -1.6131264613725491,
"band_gap": 1.4003000000000003,
"pretty_formula": "LiV(TeO4)3",
"e_above_hull": 0.0488035211029425,
"elements": "['Li', 'O', 'Te', 'V']",
"spacegroup.number": 1
}
} |
[
[
0.008776,
0.211768,
0.278541
],
[
0.508776,
0.788232,
0.721459
],
[
0.780321,
0.772425,
0.089335
],
[
0.684217,
0.392121,
0.480689
],
[
0.280321,
0.227575,
0.910665
],
[
0.184217,
0.607879,
0.519311
],
[
0.355118,
... | [
27,
27,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
8.142471,
0,
4.985825523650074e-16
],
[
-2.86557039112157e-16,
4.679831594083603,
1.603096206937663
],
[
0,
0,
7.06792912
]
] | {
"object": {
"material_id": "mp-26996",
"formation_energy_per_atom": -2.0591203126666664,
"band_gap": 0,
"pretty_formula": "CoP2O7",
"e_above_hull": 0.0772856234999936,
"elements": "['Co', 'O', 'P']",
"spacegroup.number": 4
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | [
89,
47
] | [
[
3.974166,
0,
2.43347483559012e-16
],
[
-2.43347483559012e-16,
3.974166,
2.43347483559012e-16
],
[
0,
0,
3.974166
]
] | {
"object": {
"material_id": "mp-866199",
"formation_energy_per_atom": -0.2541076595833331,
"band_gap": 0,
"pretty_formula": "AcAg",
"e_above_hull": 0,
"elements": "['Ac', 'Ag']",
"spacegroup.number": 221
}
} |
[
[
0.834505,
0.665495,
0.5
],
[
0.334505,
0.834505,
0.5
],
[
0.665495,
0.165495,
0.5
],
[
0.165495,
0.334505,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.861935,
0.361935,
0
],
[
0.361935,
0.138065,
... | [
57,
57,
57,
57,
48,
48,
45,
45,
45,
45
] | [
[
7.819248,
0,
4.787908517469672e-16
],
[
-4.787908517469672e-16,
7.819248,
4.787908517469672e-16
],
[
0,
0,
3.899125
]
] | {
"object": {
"material_id": "mp-13429",
"formation_energy_per_atom": -0.6467443349999996,
"band_gap": 0,
"pretty_formula": "La2CdRh2",
"e_above_hull": 0,
"elements": "['Cd', 'La', 'Rh']",
"spacegroup.number": 127
}
} |
[
[
0.812576,
0.089726,
0.640327
],
[
0.312576,
0.910274,
0.859673
],
[
0.187424,
0.910274,
0.359673
],
[
0.687424,
0.089726,
0.140327
],
[
0.876997,
0.729308,
0.950298
],
[
0.376997,
0.270692,
0.549702
],
[
0.123003,
... | [
60,
60,
60,
60,
33,
33,
33,
33,
33,
33,
33,
33
] | [
[
6.911852,
0,
4.2322887139901157e-16
],
[
-2.429243986909586e-16,
3.967256499753105,
1.1981172748286115
],
[
0,
0,
10.6171872
]
] | {
"object": {
"material_id": "mp-13961",
"formation_energy_per_atom": -0.9886335375000002,
"band_gap": 0.0182000000000002,
"pretty_formula": "NdAs2",
"e_above_hull": 0.0135378774999983,
"elements": "['As', 'Nd']",
"spacegroup.number": 14
}
} |
[
[
0.3333333333333333,
0.6666666666666666,
0.229605
],
[
0.6666666666666666,
0.3333333333333333,
0.770395
],
[
0,
0,
0.5
],
[
0.6666666666666666,
0.3333333333333333,
0.592769
],
[
0.3333333333333333,
0.6666666666666666,
0.407231
],
[
... | [
31,
31,
28,
16,
16,
16,
16
] | [
[
3.64891604,
0,
2.2343166743717177e-16
],
[
-1.82445806136501,
3.160053963034415,
2.2343166743717177e-16
],
[
0,
0,
12.526856
]
] | {
"object": {
"material_id": "mp-6959",
"formation_energy_per_atom": -0.8251778682142853,
"band_gap": 0,
"pretty_formula": "Ga2NiS4",
"e_above_hull": 0.0422463738095224,
"elements": "['Ga', 'Ni', 'S']",
"spacegroup.number": 164
}
} |
[
[
0.75,
0.25,
0.5
],
[
0.25,
0.75,
0.5
],
[
0,
0,
0
]
] | [
47,
47,
52
] | [
[
4.200969146220216,
0,
-2.151876855590182
],
[
-1.5699777982416316,
3.896576892674206,
-2.151876855590182
],
[
0,
0,
4.72003345
]
] | {
"object": {
"material_id": "mp-1229101",
"formation_energy_per_atom": -0.1765956311111113,
"band_gap": 0.1211000000000002,
"pretty_formula": "Ag2Te",
"e_above_hull": 0.0259268766666664,
"elements": "['Ag', 'Te']",
"spacegroup.number": 139
}
} |
[
[
0,
0,
0
],
[
0.3333333333333333,
0.6666666666666666,
0
],
[
0.6666666666666666,
0.3333333333333333,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
]
] | [
94,
28,
28,
28,
28,
28
] | [
[
4.89614033,
0,
2.9980212916553827e-16
],
[
-2.4480704935827933,
4.240181716566144,
2.9980212916553827e-16
],
[
0,
0,
3.954406
]
] | {
"object": {
"material_id": "mp-21315",
"formation_energy_per_atom": -0.2070663300000011,
"band_gap": 0,
"pretty_formula": "PuNi5",
"e_above_hull": 0,
"elements": "['Ni', 'Pu']",
"spacegroup.number": 191
}
} |
[
[
0.75,
0.013233,
0.689002
],
[
0.25,
0.986767,
0.310998
],
[
0.25,
0.486767,
0.189002
],
[
0.75,
0.513233,
0.810998
],
[
0.75,
0.78098,
0.098904
],
[
0.25,
0.21902,
0.901096
],
[
0.25,
0.71902,
0.598904
],... | [
59,
59,
59,
59,
28,
28,
28,
28,
50,
50,
50,
50,
1,
1,
1,
1
] | [
[
4.409683,
0,
2.700152085602249e-16
],
[
-4.4626943751050985e-16,
7.288133,
4.4626943751050985e-16
],
[
0,
0,
8.541896
]
] | {
"object": {
"material_id": "mp-510579",
"formation_energy_per_atom": -0.628785817499999,
"band_gap": 0,
"pretty_formula": "PrNiSnH",
"e_above_hull": 0,
"elements": "['H', 'Ni', 'Pr', 'Sn']",
"spacegroup.number": 62
}
} |
[
[
0.277814,
0.03782,
0.382535
],
[
0.245457,
0.589895,
0.163954
],
[
0.226326,
0.487281,
0.561795
],
[
0.256033,
0.235324,
0.972991
],
[
0.743967,
0.764676,
0.027009
],
[
0.773674,
0.512719,
0.438205
],
[
0.754543,
... | [
19,
19,
19,
19,
19,
19,
19,
19,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
6.355379177917653,
0,
1.1284524363550916
],
[
2.2300083093107586,
5.741129636873671,
2.00582421002121
],
[
0,
0,
9.69083388
]
] | {
"object": {
"material_id": "mp-756510",
"formation_energy_per_atom": -2.3870159428148146,
"band_gap": 3.1491,
"pretty_formula": "K4TiO4",
"e_above_hull": 0,
"elements": "['K', 'O', 'Ti']",
"spacegroup.number": 2
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | [
13,
76
] | [
[
3.017968,
0,
1.8479724255645697e-16
],
[
-1.8479724255645697e-16,
3.017968,
1.8479724255645697e-16
],
[
0,
0,
3.017968
]
] | {
"object": {
"material_id": "mp-875",
"formation_energy_per_atom": -0.4008389924999997,
"band_gap": 0,
"pretty_formula": "AlOs",
"e_above_hull": 0.0207313987500006,
"elements": "['Al', 'Os']",
"spacegroup.number": 221
}
} |
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.792677,
0
],
[
0,
0.207323,
0
]
] | [
55,
7,
7,
7
] | [
[
4.101117,
0,
2.511209903489398e-16
],
[
-3.5158066548553586e-16,
5.741748,
3.5158066548553586e-16
],
[
0,
0,
4.101117
]
] | {
"object": {
"material_id": "mp-1225892",
"formation_energy_per_atom": -0.4068283757327586,
"band_gap": 3.79,
"pretty_formula": "CsN3",
"e_above_hull": 0.0112949412499991,
"elements": "['Cs', 'N']",
"spacegroup.number": 123
}
} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.