position listlengths 1 20 | node_class listlengths 1 20 | unitcell listlengths 3 3 | labels dict |
|---|---|---|---|
[
[
0.5,
0,
0.5
],
[
0.009481,
0.525198,
0.754528
],
[
0.498962,
0.498624,
0.246423
],
[
0.990519,
0.474802,
0.245472
],
[
0.501038,
0.501376,
0.753577
],
[
0.254432,
0.690527,
0.634107
],
[
0.246432,
0.681612,
... | [
20,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.1724177757909136,
0,
-2.7003726271065234
],
[
-1.7954517543954391,
5.5954566559891425,
0.06147993724540894
],
[
0,
0,
5.97294481
]
] | {
"object": {
"material_id": "mp-1003483",
"formation_energy_per_atom": -2.16445706397878,
"band_gap": 0.5487999999999997,
"pretty_formula": "CaMn4O8",
"e_above_hull": 0.02697926639423,
"elements": "['Ca', 'Mn', 'O']",
"spacegroup.number": 2
}
} |
[
[
0.693956,
0.693956,
0.693956
],
[
0.306044,
0.306044,
0.306044
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.218092,
0.730341,
0.730341
],
[
0.730341,
0.730341,
0.21... | [
19,
19,
78,
78,
78,
78,
16,
16,
16,
16,
16,
16
] | [
[
6.350453241641199,
0,
4.348592271659288
],
[
2.292649758378156,
5.922162903845165,
4.348592271659288
],
[
0,
0,
7.69665578
]
] | {
"object": {
"material_id": "mp-30533",
"formation_energy_per_atom": -0.9257593603958334,
"band_gap": 1.3468999999999998,
"pretty_formula": "KPt2S3",
"e_above_hull": 0,
"elements": "['K', 'Pt', 'S']",
"spacegroup.number": 166
}
} |
[
[
0.3333333333333333,
0.6666666666666666,
0.75
],
[
0.6666666666666666,
0.3333333333333333,
0.25
],
[
0.216319,
0.432638,
0.25
],
[
0.567362,
0.783681,
0.25
],
[
0.216319,
0.783681,
0.25
],
[
0.783681,
0.567362,
0.75
],
... | [
69,
69,
35,
35,
35,
35,
35,
35
] | [
[
10.36736349,
0,
6.348179256812817e-16
],
[
-5.183681231015319,
8.978400449356473,
6.348179256812817e-16
],
[
0,
0,
3.692598
]
] | {
"object": {
"material_id": "mp-865301",
"formation_energy_per_atom": -2.2315526422916667,
"band_gap": 2.9917,
"pretty_formula": "TmBr3",
"e_above_hull": 0,
"elements": "['Tm', 'Br']",
"spacegroup.number": 194
}
} |
[
[
0,
0.5,
0.747633
],
[
0.5,
0,
0.252367
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.331636
],
[
0.5,
0,
0.668364
]
] | [
92,
92,
29,
29,
51,
51,
51,
51
] | [
[
4.33485,
0,
2.654330088641952e-16
],
[
-2.654330088641952e-16,
4.33485,
2.654330088641952e-16
],
[
0,
0,
9.511969
]
] | {
"object": {
"material_id": "mp-1079070",
"formation_energy_per_atom": -0.2407006524999992,
"band_gap": 0,
"pretty_formula": "UCuSb2",
"e_above_hull": 0.0486345700000008,
"elements": "['Cu', 'Sb', 'U']",
"spacegroup.number": 129
}
} |
[
[
0.94372,
0.880248,
0.716182
],
[
0.55628,
0.380248,
0.716182
],
[
0.44372,
0.619752,
0.216182
],
[
0.05628,
0.119752,
0.216182
],
[
0.602279,
0.143826,
0.048153
],
[
0.397721,
0.856174,
0.548153
],
[
0.897721,
... | [
65,
65,
65,
65,
5,
5,
5,
5,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
[
6.10527,
0,
3.7383996817151807e-16
],
[
-4.4379007883329606e-16,
7.247642,
4.4379007883329606e-16
],
[
0,
0,
8.755194
]
] | {
"object": {
"material_id": "mp-867286",
"formation_energy_per_atom": -1.5184536997083335,
"band_gap": 2.3420999999999994,
"pretty_formula": "TbBS3",
"e_above_hull": 0.0371858120299997,
"elements": "['B', 'S', 'Tb']",
"spacegroup.number": 33
}
} |
[
[
0.25,
0.520232,
0.184197
],
[
0.75,
0.479768,
0.815803
],
[
0.25,
0.020232,
0.315803
],
[
0.75,
0.979768,
0.684197
],
[
0.25,
0.773596,
0.882227
],
[
0.75,
0.226404,
0.117773
],
[
0.25,
0.273596,
0.617773
... | [
72,
72,
72,
72,
14,
14,
14,
14,
45,
45,
45,
45
] | [
[
3.930536,
0,
2.4067591656667203e-16
],
[
-3.989013239662894e-16,
6.514553,
3.989013239662894e-16
],
[
0,
0,
7.455874
]
] | {
"object": {
"material_id": "mp-13472",
"formation_energy_per_atom": -1.0681136775000002,
"band_gap": 0,
"pretty_formula": "HfSiRh",
"e_above_hull": 0,
"elements": "['Hf', 'Si', 'Rh']",
"spacegroup.number": 62
}
} |
[
[
0.6666666666666666,
0.3333333333333333,
0.75
],
[
0.3333333333333333,
0.6666666666666666,
0.25
],
[
0.3333333333333333,
0.6666666666666666,
0.90585
],
[
0.6666666666666666,
0.3333333333333333,
0.40585
],
[
0,
0,
0.25
],
[
0,
0... | [
64,
64,
1,
1,
1,
1,
1,
1
] | [
[
3.72541832,
0,
2.2811608105364553e-16
],
[
-1.862709482654447,
3.2263067185592917,
2.2811608105364553e-16
],
[
0,
0,
6.703485
]
] | {
"object": {
"material_id": "mp-24131",
"formation_energy_per_atom": -0.7100178999999995,
"band_gap": 0,
"pretty_formula": "GdH3",
"e_above_hull": 0.004003091666668,
"elements": "['Gd', 'H']",
"spacegroup.number": 194
}
} |
[
[
0.628852,
0.371148,
0.25
],
[
0.371148,
0.628852,
0.75
],
[
0.17889,
0.82111,
0.25
],
[
0.82111,
0.17889,
0.75
],
[
0.117625,
0.313018,
0.25
],
[
0.882375,
0.686982,
0.75
],
[
0.313018,
0.117625,
0.75
],
... | [
71,
71,
48,
48,
48,
48,
48,
48
] | [
[
6.44052851,
0,
3.943686312294386e-16
],
[
-2.39373894646361,
5.979165606027826,
3.943686312294386e-16
],
[
0,
0,
4.84039
]
] | {
"object": {
"material_id": "mp-11306",
"formation_energy_per_atom": -0.2291134062499997,
"band_gap": 0,
"pretty_formula": "LuCd3",
"e_above_hull": 0,
"elements": "['Cd', 'Lu']",
"spacegroup.number": 63
}
} |
[
[
0.140474,
0.140474,
0.451175
],
[
0.768578,
0.768578,
0.873857
],
[
0.861685,
0.861685,
0.555671
],
[
0.000063,
0.000063,
0.997075
],
[
0.557155,
0.557155,
0.712282
],
[
0.247918,
0.247918,
0.119478
],
[
0.4294,
... | [
3,
3,
3,
3,
25,
25,
25,
8,
9,
9,
9,
9,
9,
9,
9,
9
] | [
[
5.066411961180939,
0,
1.0425353716053087
],
[
4.181516364942997,
2.8606731812828943,
1.0425353716053087
],
[
0,
0,
11.66797594
]
] | {
"object": {
"material_id": "mp-849279",
"formation_energy_per_atom": -2.8716835707579027,
"band_gap": 1.7760999999999996,
"pretty_formula": "Li4Mn3OF8",
"e_above_hull": 0.0718106090625001,
"elements": "['F', 'Li', 'Mn', 'O']",
"spacegroup.number": 8
}
} |
[
[
0.25,
0.75,
0.5
],
[
0,
0,
0
],
[
0.75,
0.25,
0.5
],
[
0.5,
0.5,
0
],
[
0.923357,
0.60799,
0.684633
],
[
0.49434,
0.676884,
0.817456
],
[
0.859428,
0.676884,
0.182544
],
[
0.923357,
0.238724,
... | [
64,
39,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.808742737988358,
0,
-1.6837027466748065
],
[
-3.2787953074380867,
4.79489244176076,
-1.6837027466748065
],
[
0,
0,
6.04783822
]
] | {
"object": {
"material_id": "mp-1224411",
"formation_energy_per_atom": -3.1831130472222227,
"band_gap": 2.9817,
"pretty_formula": "GdYV2O8",
"e_above_hull": 0.0007963095833254,
"elements": "['Gd', 'O', 'V', 'Y']",
"spacegroup.number": 119
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.674579
],
[
0.5,
0,
0.325421
],
[
0,
0.5,
0.305166
],
[
0.5,
0,
0.694834
],
[
0,
0.5,
0.91715
],
[
0.5,
0,
0.08285
]
] | [
59,
59,
59,
59,
83,
83,
7,
7
] | [
[
4.784741,
0,
2.9298088751995534e-16
],
[
-2.9298088751995534e-16,
4.784741,
2.9298088751995534e-16
],
[
0,
0,
9.494062
]
] | {
"object": {
"material_id": "mp-1078335",
"formation_energy_per_atom": -1.21940632875,
"band_gap": 0,
"pretty_formula": "Pr2BiN",
"e_above_hull": 0,
"elements": "['Bi', 'N', 'Pr']",
"spacegroup.number": 129
}
} |
[
[
0.834868,
0.665132,
0.5
],
[
0.334868,
0.834868,
0.5
],
[
0.165132,
0.334868,
0.5
],
[
0.665132,
0.165132,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.131472,
0.631472,
0
],
[
0.631472,
0.868528,
... | [
64,
64,
64,
64,
64,
64,
46,
46,
46,
46
] | [
[
7.91003,
0,
4.843496460329769e-16
],
[
-4.843496460329769e-16,
7.91003,
4.843496460329769e-16
],
[
0,
0,
3.961155
]
] | {
"object": {
"material_id": "mp-22077",
"formation_energy_per_atom": -0.6996748749999995,
"band_gap": 0,
"pretty_formula": "Gd3Pd2",
"e_above_hull": 0.0132163169999994,
"elements": "['Gd', 'Pd']",
"spacegroup.number": 127
}
} |
[
[
0.676824,
0.323176,
0.5
],
[
0.323176,
0.676824,
0.5
],
[
0.176824,
0.176824,
0
],
[
0.823176,
0.823176,
0
],
[
0.841596,
0.841596,
0.5
],
[
0.158404,
0.158404,
0.5
],
[
0.341596,
0.658404,
0
],
[
0... | [
92,
92,
92,
92,
92,
92,
92,
92,
49,
49,
49,
49,
78,
78,
78,
78,
78,
78,
78,
78
] | [
[
7.833457,
0,
4.796609020654214e-16
],
[
-4.796609020654214e-16,
7.833457,
4.796609020654214e-16
],
[
0,
0,
7.254858
]
] | {
"object": {
"material_id": "mp-1188266",
"formation_energy_per_atom": -0.5415377850000013,
"band_gap": 0,
"pretty_formula": "U2InPt2",
"e_above_hull": 0,
"elements": "['In', 'Pt', 'U']",
"spacegroup.number": 136
}
} |
[
[
0.502961,
0.153493,
0
],
[
0.996853,
0.324283,
0.246291
],
[
0.496853,
0.675717,
0.253709
],
[
0.002961,
0.846507,
0.5
],
[
0.496853,
0.675717,
0.746291
],
[
0.996853,
0.324283,
0.753709
],
[
0.995528,
0.826304... | [
3,
3,
3,
3,
3,
3,
51,
51,
16,
16,
16,
16,
16,
16,
16,
16
] | [
[
6.47721,
0,
3.966147246952614e-16
],
[
-4.2378577953092383e-16,
6.920947,
4.2378577953092383e-16
],
[
0,
0,
8.02942
]
] | {
"object": {
"material_id": "mp-756316",
"formation_energy_per_atom": -1.1000671515625,
"band_gap": 2.1491,
"pretty_formula": "Li3SbS4",
"e_above_hull": 0,
"elements": "['Li', 'S', 'Sb']",
"spacegroup.number": 31
}
} |
[
[
0.5,
0.5,
0.5
],
[
0.046398,
0.953602,
0.5
],
[
0.953602,
0.5,
0.046398
],
[
0.5,
0.046398,
0.953602
],
[
0.4517,
0.5483,
0
],
[
0.5483,
0,
0.4517
],
[
0,
0.4517,
0.5483
],
[
0,
0,
0
],
... | [
39,
31,
31,
31,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.880156460804424,
0,
-1.4765679113963601
],
[
-1.893191493324092,
5.567051820590977,
-1.4765679113963601
],
[
0,
0,
6.06271345
]
] | {
"object": {
"material_id": "mp-1207603",
"formation_energy_per_atom": -2.779575475791667,
"band_gap": 4.7201,
"pretty_formula": "YGa3(BO3)4",
"e_above_hull": 0.0032653237916635,
"elements": "['B', 'Ga', 'O', 'Y']",
"spacegroup.number": 155
}
} |
[
[
0.618074,
0,
0.75
],
[
0.381926,
0,
0.25
],
[
0,
0.618074,
0.75
],
[
0,
0.381926,
0.25
],
[
0.381926,
0.381926,
0.75
],
[
0.618074,
0.618074,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.... | [
60,
60,
60,
60,
60,
60,
22,
22,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | [
[
9.44531188,
0,
5.783585480395234e-16
],
[
-4.722655820076696,
8.179880103984706,
5.783585480395234e-16
],
[
0,
0,
6.291732
]
] | {
"object": {
"material_id": "mp-1209870",
"formation_energy_per_atom": -1.0124572442592594,
"band_gap": 0,
"pretty_formula": "Nd3TiSb5",
"e_above_hull": 0.012584209999999,
"elements": "['Nd', 'Sb', 'Ti']",
"spacegroup.number": 193
}
} |
[
[
0.5,
0.212892,
0.499994
],
[
0,
0.712897,
0.249997
],
[
0.5,
0.212897,
0.000002
],
[
0.999999,
0.712893,
0.750005
],
[
0.999999,
0.287108,
0.750004
],
[
0.5,
0.787109,
0.499994
],
[
0.999999,
0.287104,
0.24... | [
3,
3,
3,
3,
3,
3,
3,
3,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
2.9630474395476365,
0,
0.00005177595733986429
],
[
-0.00000813514189843294,
9.698034239972209,
0.000021745169879126607
],
[
0,
0,
7.4652875
]
] | {
"object": {
"material_id": "mp-755094",
"formation_energy_per_atom": -1.877978310333333,
"band_gap": 1.7921000000000002,
"pretty_formula": "Li2FeO2",
"e_above_hull": 0.0159176940833321,
"elements": "['Fe', 'Li', 'O']",
"spacegroup.number": 71
}
} |
[
[
0.000177,
0.999642,
0.000523
],
[
0.333156,
0.333691,
0.999477
],
[
0.451991,
0.419856,
0.370475
],
[
0.790209,
0.757805,
0.370387
],
[
0.128121,
0.081708,
0.370383
],
[
0.205213,
0.251626,
0.629617
],
[
0.543124,
... | [
39,
39,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16
] | [
[
6.672751996518648,
0,
0.00042416440243573365
],
[
3.3361356527994337,
4.9432696105474605,
2.9929774347039215
],
[
0,
0,
7.43976028
]
] | {
"object": {
"material_id": "mp-1216184",
"formation_energy_per_atom": -1.0652021572916668,
"band_gap": 1.4195000000000002,
"pretty_formula": "Y(CuS)3",
"e_above_hull": 0,
"elements": "['Cu', 'S', 'Y']",
"spacegroup.number": 148
}
} |
[
[
0,
0,
0
],
[
0.3333333333333333,
0.6666666666666666,
0.668005
],
[
0.6666666666666666,
0.3333333333333333,
0.331995
],
[
0,
0,
0.5
],
[
0.3333333333333333,
0.6666666666666666,
0.179299
],
[
0.6666666666666666,
0.33333333333333... | [
56,
56,
56,
12,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.86239835,
0,
3.5896836873271127e-16
],
[
-2.931199525896068,
5.076985695614022,
3.5896836873271127e-16
],
[
0,
0,
7.194502
]
] | {
"object": {
"material_id": "mp-6474",
"formation_energy_per_atom": -3.268061062333335,
"band_gap": 2.6514,
"pretty_formula": "Ba3MgNb2O9",
"e_above_hull": 0,
"elements": "['Ba', 'Mg', 'Nb', 'O']",
"spacegroup.number": 164
}
} |
[
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.5
],
[
0.75,
0.5,
0.25
],
[
0.5,
0.25,
0.75
],
[
0.25,
0.5,
0.75
],
[
0.25,
0.75,
0.5
],
[
... | [
66,
66,
66,
66,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
28
] | [
[
7.028580565721595,
0,
-2.484978489449119
],
[
-3.5142902816922024,
6.086929323135191,
-2.484978489449119
],
[
0,
0,
7.45493547
]
] | {
"object": {
"material_id": "mp-1189966",
"formation_energy_per_atom": -0.5709132988235289,
"band_gap": 0,
"pretty_formula": "Dy4Ga12Ni",
"e_above_hull": 0,
"elements": "['Dy', 'Ga', 'Ni']",
"spacegroup.number": 229
}
} |
[
[
0.75,
0.25,
0.5
],
[
0.25,
0.75,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | [
3,
3,
3,
49
] | [
[
3.7852364150519677,
0,
-3.751802340131986
],
[
-0.657625409212318,
3.7276726705806404,
-3.751802340131986
],
[
0,
0,
5.32954365
]
] | {
"object": {
"material_id": "mp-976055",
"formation_energy_per_atom": -0.2312883175000002,
"band_gap": 0,
"pretty_formula": "Li3In",
"e_above_hull": 0.0091465875,
"elements": "['Li', 'In']",
"spacegroup.number": 139
}
} |
[
[
0.853392,
0.146608,
0
],
[
0.559249,
0.440751,
0
],
[
0.559926,
0.440074,
0.5
],
[
0.441593,
0.558407,
0.252488
],
[
0.441593,
0.558407,
0.747512
],
[
0.855802,
0.144198,
0.5
],
[
0.144222,
0.855778,
0.2541... | [
41,
5,
5,
5,
5,
42,
42,
42
] | [
[
4.5876735,
0,
2.809139833654068e-16
],
[
-3.4673930574023197,
3.0039862729514,
2.809139833654068e-16
],
[
0,
0,
6.215551
]
] | {
"object": {
"material_id": "mp-1220383",
"formation_energy_per_atom": -0.5636712120833334,
"band_gap": 0,
"pretty_formula": "NbB4Mo3",
"e_above_hull": 0.0052314781249993,
"elements": "['B', 'Mo', 'Nb']",
"spacegroup.number": 38
}
} |
[
[
0.25,
0.748852,
0.328084
],
[
0.25,
0.248852,
0.171916
],
[
0.75,
0.251148,
0.671916
],
[
0.75,
0.751148,
0.828084
],
[
0.25,
0.229278,
0.938004
],
[
0.75,
0.770722,
0.061996
],
[
0.25,
0.729278,
0.561996
... | [
29,
29,
29,
29,
51,
51,
51,
51,
16,
16,
16,
16,
16,
16,
16,
16
] | [
[
3.824909,
0,
2.3420812819399516e-16
],
[
-3.7471559063290844e-16,
6.11957,
3.7471559063290844e-16
],
[
0,
0,
14.449885
]
] | {
"object": {
"material_id": "mp-4468",
"formation_energy_per_atom": -0.4942459828125001,
"band_gap": 0.7368999999999994,
"pretty_formula": "CuSbS2",
"e_above_hull": 0,
"elements": "['Cu', 'S', 'Sb']",
"spacegroup.number": 62
}
} |
[
[
0.438469,
0.561531,
0.75
],
[
0.304921,
0.695079,
0.25
],
[
0.695079,
0.304921,
0.75
],
[
0.561531,
0.438469,
0.25
],
[
0.056838,
0.943162,
0.75
],
[
0.943162,
0.056838,
0.25
],
[
0.168535,
0.831465,
0.25
... | [
40,
40,
40,
40,
45,
45,
45,
45
] | [
[
10.04368493,
0,
6.149983300584504e-16
],
[
-9.472839470520446,
3.3378015727210357,
6.149983300584504e-16
],
[
0,
0,
4.409856
]
] | {
"object": {
"material_id": "mp-567181",
"formation_energy_per_atom": -0.7957069150000002,
"band_gap": 0,
"pretty_formula": "ZrRh",
"e_above_hull": 0.0013143324999997,
"elements": "['Zr', 'Rh']",
"spacegroup.number": 63
}
} |
[
[
0.625027,
0.625027,
0.625027
],
[
0.124963,
0.124963,
0.124963
],
[
0.874791,
0.874791,
0.874791
],
[
0.375208,
0.375208,
0.375208
],
[
0.24987,
0.24987,
0.24987
],
[
0.750122,
0.750122,
0.750122
],
[
0.000295,
... | [
56,
38,
38,
38,
20,
20,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.677592309208146,
0,
8.557278547144126
],
[
2.5806232594485223,
5.057216430248242,
8.557278547144126
],
[
0,
0,
10.26947283
]
] | {
"object": {
"material_id": "mp-1227697",
"formation_energy_per_atom": -2.8589727554999995,
"band_gap": 2.2561,
"pretty_formula": "BaSr3Ca2(MoO6)2",
"e_above_hull": 0.0566219346249932,
"elements": "['Ba', 'Ca', 'Mo', 'O', 'Sr']",
"spacegroup.number": 160
}
} |
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
93,
33
] | [
[
3.564158215234405,
0,
2.0577677050000003
],
[
1.1880527384114685,
3.3603205909519867,
2.0577677050000003
],
[
0,
0,
4.11553541
]
] | {
"object": {
"material_id": "mp-2186",
"formation_energy_per_atom": -0.6938811868750001,
"band_gap": 0,
"pretty_formula": "NpAs",
"e_above_hull": 0,
"elements": "['Np', 'As']",
"spacegroup.number": 225
}
} |
[
[
0.3333333333333333,
0.6666666666666666,
0.329315
],
[
0.3333333333333333,
0.6666666666666666,
0.705042
],
[
0.3333333333333333,
0.6666666666666666,
0.234282
],
[
0.3333333333333333,
0.6666666666666666,
0.610024
],
[
0.3333333333333333,
0.6666... | [
52,
52,
52,
52,
42,
42,
42,
42,
34,
34,
34,
34
] | [
[
3.44062195,
0,
2.1067733290718125e-16
],
[
-1.7203109255952673,
2.9796660420421883,
2.1067733290718125e-16
],
[
0,
0,
39.052192
]
] | {
"object": {
"material_id": "mp-1030732",
"formation_energy_per_atom": -0.7441622099479162,
"band_gap": 0.6193,
"pretty_formula": "TeMoSe",
"e_above_hull": 0.0280542975000006,
"elements": "['Mo', 'Se', 'Te']",
"spacegroup.number": 156
}
} |
[
[
0.280359,
0.280359,
0.280359
],
[
0.719641,
0.719641,
0.719641
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.116432,
0.116432,
0.116432
],
[
0.883568,
0.883568,
0.883568
],
[
0.212113,
0.212113,
0.749477
],
[
... | [
55,
55,
55,
25,
25,
25,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
[
6.900343663919833,
0,
7.486227478444168
],
[
2.9238736365380795,
6.25025644575934,
7.486227478444168
],
[
0,
0,
10.18127348
]
] | {
"object": {
"material_id": "mp-23336",
"formation_energy_per_atom": -1.8580083598390804,
"band_gap": 1.5002000000000002,
"pretty_formula": "CsMnCl3",
"e_above_hull": 0,
"elements": "['Cl', 'Cs', 'Mn']",
"spacegroup.number": 166
}
} |
[
[
0.529798,
0.220395,
0.417682
],
[
0.470202,
0.779605,
0.582318
],
[
0.146237,
0.371757,
0.332304
],
[
0.853763,
0.628243,
0.667696
],
[
0.614132,
0.541078,
0.257586
],
[
0.385868,
0.458922,
0.742414
],
[
0.5,
0... | [
39,
39,
39,
39,
39,
39,
45,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
[
7.655150353640487,
0,
-0.9537330329012031
],
[
-2.8544910038284224,
8.791869100518438,
-2.8965963842069926
],
[
0,
0,
9.79637018
]
] | {
"object": {
"material_id": "mp-1207685",
"formation_energy_per_atom": -1.4785853594117655,
"band_gap": 0.0877000000000003,
"pretty_formula": "Y6RhI10",
"e_above_hull": 0,
"elements": "['I', 'Rh', 'Y']",
"spacegroup.number": 2
}
} |
[
[
0.509922,
0.745431,
0.019429
],
[
0.490078,
0.254569,
0.980571
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0.923315,
0.772793,
0.87093
],
[
0.48538,
0.680022,
0.398545
],
[
0.934318,
0.825101,
0.45664
],
[
0.0... | [
56,
56,
70,
83,
8,
8,
8,
8,
8,
8
] | [
[
5.49703857276202,
0,
-8.782543662534586
],
[
3.8209773030533234,
4.991991233294054,
-5.90143015935418
],
[
0,
0,
6.07672703
]
] | {
"object": {
"material_id": "mp-1182797",
"formation_energy_per_atom": -2.512563950000001,
"band_gap": 0,
"pretty_formula": "Ba2YbBiO6",
"e_above_hull": 0.0155320129999996,
"elements": "['Ba', 'Bi', 'O', 'Yb']",
"spacegroup.number": 2
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | [
21,
48,
47,
47
] | [
[
4.158953114147342,
0,
2.4011727000000005
],
[
1.3863177047157806,
3.921098599533993,
2.4011727000000005
],
[
0,
0,
4.8023454
]
] | {
"object": {
"material_id": "mp-867127",
"formation_energy_per_atom": -0.2454622570833331,
"band_gap": 0,
"pretty_formula": "ScCdAg2",
"e_above_hull": 0,
"elements": "['Sc', 'Cd', 'Ag']",
"spacegroup.number": 225
}
} |
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.072813,
0.927187,
0.75
],
[
0.927187,
0.072813,
0.25
],
[
0.757243,
0.784311,
0.616613
],
[
0.215689,
0.242757,
0.883387
],
[
0.695529,
0.275056,
0.954139
],
[
0.724944... | [
74,
74,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
[
5.227034494793063,
0,
2.040363656661721
],
[
1.3391321701189118,
5.052584946412003,
2.040363656661721
],
[
0,
0,
8.01065904
]
] | {
"object": {
"material_id": "mvc-14167",
"formation_energy_per_atom": -2.715162802083334,
"band_gap": 3.0758,
"pretty_formula": "WF5",
"e_above_hull": 0.0197595704166664,
"elements": "['F', 'W']",
"spacegroup.number": 15
}
} |
[
[
0.338113,
0.661887,
0.25
],
[
0.661887,
0.338113,
0.75
],
[
0.051292,
0.948708,
0.145389
],
[
0.051292,
0.948708,
0.354611
],
[
0.698781,
0.301219,
0.43147
],
[
0.301219,
0.698781,
0.56853
],
[
0.301219,
0.6987... | [
57,
57,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
15,
15,
15,
15,
15,
15
] | [
[
6.12340734,
0,
3.749505599403204e-16
],
[
-5.0459097320251525,
3.4691371301549503,
3.749505599403204e-16
],
[
0,
0,
11.503335
]
] | {
"object": {
"material_id": "mp-16958",
"formation_energy_per_atom": -0.8115947038888893,
"band_gap": 0,
"pretty_formula": "LaNi5P3",
"e_above_hull": 0,
"elements": "['La', 'Ni', 'P']",
"spacegroup.number": 63
}
} |
[
[
0.75,
0.25,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.5
],
[
0,
0,
0
],
[
0.974542,
0.151503,
0.823039
],
[
0.328464,
0.151503,
0.176961
],
[
0.401503,
0.078464,
0.676961
],
[
0.401503,
0.724542,
... | [
56,
56,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
6.534570627766107,
0,
-1.977447464474561
],
[
-3.5993609922482754,
5.453917283636143,
-1.977447464474561
],
[
0,
0,
6.82721845
]
] | {
"object": {
"material_id": "mp-1095315",
"formation_energy_per_atom": -2.7081063941666663,
"band_gap": 4.839700000000001,
"pretty_formula": "BaWO4",
"e_above_hull": 0.0208805058333343,
"elements": "['Ba', 'O', 'W']",
"spacegroup.number": 141
}
} |
[
[
0.000244,
0.000244,
0.328061
],
[
0.999756,
0.999756,
0.671939
],
[
0.81148,
0.81148,
0.10895
],
[
0.18852,
0.18852,
0.89105
],
[
0.727932,
0.727932,
0.623925
],
[
0.272068,
0.272068,
0.376075
],
[
0.655676,
0.... | [
39,
39,
39,
39,
26,
26,
14,
14,
14,
14
] | [
[
5.0576237371247075,
0,
2.583070698394018
],
[
3.3475538522787636,
3.7912321311706703,
2.583070698394018
],
[
0,
0,
10.01711462
]
] | {
"object": {
"material_id": "mp-1205522",
"formation_energy_per_atom": -0.6827602076666665,
"band_gap": 0,
"pretty_formula": "Y2FeSi2",
"e_above_hull": 0.0005322627499975,
"elements": "['Fe', 'Si', 'Y']",
"spacegroup.number": 12
}
} |
[
[
0.998734,
0.998734,
0
],
[
0.372501,
0.372501,
0
],
[
0.618478,
0.618478,
0
],
[
0.755144,
0.255144,
0.5
],
[
0.255144,
0.755144,
0.5
]
] | [
58,
14,
32,
45,
45
] | [
[
3.874913339270582,
0,
-4.480908328287258
],
[
-0.5374170757380976,
3.837464823755679,
-4.480908328287258
],
[
0,
0,
5.9239761
]
] | {
"object": {
"material_id": "mp-1226517",
"formation_energy_per_atom": -0.9634292620000012,
"band_gap": 0,
"pretty_formula": "CeSiGeRh2",
"e_above_hull": 0,
"elements": "['Ce', 'Ge', 'Rh', 'Si']",
"spacegroup.number": 107
}
} |
[
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.768994,
0.231006,
0.231006
],
[
0.231006,
0.231006,
0.768994
],
[
0.231006,
0.768994,
0.768994
],
[
0.231006,
0.7689... | [
55,
55,
19,
69,
17,
17,
17,
17,
17,
17
] | [
[
6.905982378074284,
0,
3.987170785000001
],
[
2.3019941260247614,
6.511022627054834,
3.987170785000001
],
[
0,
0,
7.97434157
]
] | {
"object": {
"material_id": "mp-1112689",
"formation_energy_per_atom": -2.524737130552874,
"band_gap": 5.2586,
"pretty_formula": "Cs2KTmCl6",
"e_above_hull": 0,
"elements": "['Cl', 'Cs', 'K', 'Tm']",
"spacegroup.number": 225
}
} |
[
[
0.25,
0.011018,
0.329471
],
[
0.25,
0.511018,
0.170529
],
[
0.75,
0.988982,
0.670529
],
[
0.75,
0.488982,
0.829471
],
[
0.080484,
0.35538,
0.533698
],
[
0.419516,
0.85538,
0.966302
],
[
0.580484,
0.64462,
0... | [
21,
21,
21,
21,
5,
5,
5,
5,
5,
5,
5,
5,
76,
76,
76,
76
] | [
[
5.199445,
0,
3.183741838296355e-16
],
[
-3.471835711531973e-16,
5.669938,
3.471835711531973e-16
],
[
0,
0,
6.182056
]
] | {
"object": {
"material_id": "mp-1189073",
"formation_energy_per_atom": -0.6804358920833327,
"band_gap": 0,
"pretty_formula": "ScB2Os",
"e_above_hull": 0,
"elements": "['B', 'Os', 'Sc']",
"spacegroup.number": 62
}
} |
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | [
61,
50,
78,
78
] | [
[
4.2449534810817715,
0,
2.4508250350000003
],
[
1.414984493693924,
4.002180523059148,
2.4508250350000003
],
[
0,
0,
4.90165007
]
] | {
"object": {
"material_id": "mp-1186649",
"formation_energy_per_atom": -0.8126100781250001,
"band_gap": 0,
"pretty_formula": "PmSnPt2",
"e_above_hull": 0,
"elements": "['Pm', 'Pt', 'Sn']",
"spacegroup.number": 225
}
} |
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | [
29,
50,
46,
46
] | [
[
3.87711482864971,
0,
2.2384532900000003
],
[
1.2923716095499034,
3.6553789157028387,
2.2384532900000003
],
[
0,
0,
4.47690658
]
] | {
"object": {
"material_id": "mp-1184057",
"formation_energy_per_atom": -0.3993222387499999,
"band_gap": 0,
"pretty_formula": "CuSnPd2",
"e_above_hull": 0.0061833512499998,
"elements": "['Cu', 'Pd', 'Sn']",
"spacegroup.number": 225
}
} |
[
[
0.624712,
0.624712,
0.624712
],
[
0.375288,
0.375288,
0.375288
],
[
0,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0,
0,
0.5
],
[
0.236308,
0.236308,
0.236308
],
[
0.240099,
0.788509,
0.240099
... | [
25,
25,
25,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.277660951298459,
0,
3.06774493401799
],
[
1.7651667528388664,
4.973720081742925,
3.06774493401799
],
[
0,
0,
6.10448701
]
] | {
"object": {
"material_id": "mp-1221796",
"formation_energy_per_atom": -2.242338441699507,
"band_gap": 0,
"pretty_formula": "Mn3Cr3O8",
"e_above_hull": 0.0230520967857152,
"elements": "['Cr', 'Mn', 'O']",
"spacegroup.number": 166
}
} |
[
[
0,
0.304283,
0
],
[
0.5,
0.695717,
0.5
],
[
0,
0.156654,
0.341408
],
[
0,
0.156654,
0.658592
],
[
0.5,
0.843346,
0.841408
],
[
0.5,
0.843346,
0.158592
],
[
0,
0.909467,
0.820053
],
[
0,
0.392244... | [
11,
11,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8
] | [
[
3.792446,
0,
2.3222034274195916e-16
],
[
-2.3976735110638465e-16,
3.915698,
2.3976735110638465e-16
],
[
0,
0,
10.082517
]
] | {
"object": {
"material_id": "mp-1101698",
"formation_energy_per_atom": -1.187687639425287,
"band_gap": 0,
"pretty_formula": "NaCu2O3",
"e_above_hull": 0.0296570483333331,
"elements": "['Cu', 'Na', 'O']",
"spacegroup.number": 59
}
} |
[
[
0.749296,
0.250704,
0
],
[
0.123291,
0.876709,
0
],
[
0.254345,
0.334326,
0.411766
],
[
0.665674,
0.745655,
0.588234
],
[
0.076159,
0.193775,
0.710011
],
[
0.806225,
0.923841,
0.289989
],
[
0.842572,
0.64845,
... | [
3,
42,
15,
15,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.353056491020573,
0,
0.7627575509483756
],
[
-1.360368519186778,
5.177316997061611,
0.7627575509483756
],
[
0,
0,
4.59639132
]
] | {
"object": {
"material_id": "mp-26293",
"formation_energy_per_atom": -2.55511539590909,
"band_gap": 4.1097,
"pretty_formula": "LiMoP2O7",
"e_above_hull": 0.028104014999986,
"elements": "['Li', 'Mo', 'O', 'P']",
"spacegroup.number": 5
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | [
63,
12,
12,
12
] | [
[
4.601171744024076,
0,
2.6564877450000006
],
[
1.5337239146746922,
4.33802632213781,
2.6564877450000006
],
[
0,
0,
5.31297549
]
] | {
"object": {
"material_id": "mp-1184300",
"formation_energy_per_atom": -0.06359220125,
"band_gap": 0,
"pretty_formula": "EuMg3",
"e_above_hull": 0.0194457302551018,
"elements": "['Eu', 'Mg']",
"spacegroup.number": 225
}
} |
[
[
0,
0,
0
],
[
0.389162,
0.389162,
0
],
[
0.610838,
0.610838,
0
],
[
0.75,
0.25,
0.5
],
[
0.25,
0.75,
0.5
]
] | [
65,
15,
15,
46,
46
] | [
[
3.833877746863056,
0,
-4.29399950913128
],
[
-0.5578806563854375,
3.7930710184654726,
-4.29399950913128
],
[
0,
0,
5.75647899
]
] | {
"object": {
"material_id": "mp-1206776",
"formation_energy_per_atom": -0.9395890173333334,
"band_gap": 0,
"pretty_formula": "Tb(PPd)2",
"e_above_hull": 0.0043414631428566,
"elements": "['P', 'Pd', 'Tb']",
"spacegroup.number": 139
}
} |
[
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0.500001,
0.500001,
0.500001
]
] | [
70,
13,
30,
30
] | [
[
4.0542276325348245,
0,
2.3407094150000005
],
[
1.3514092108449416,
3.8223624685856756,
2.3407094150000005
],
[
0,
0,
4.68141883
]
] | {
"object": {
"material_id": "mp-1187931",
"formation_energy_per_atom": -0.2964531125,
"band_gap": 0,
"pretty_formula": "YbAlZn2",
"e_above_hull": 0.0199994823387097,
"elements": "['Al', 'Yb', 'Zn']",
"spacegroup.number": 225
}
} |
[
[
0.668791,
0.998559,
0.521339
],
[
0.998559,
0.668791,
0.521339
],
[
0.331209,
0.001441,
0.021339
],
[
0.001441,
0.331209,
0.021339
],
[
0.336565,
0.336565,
0.517691
],
[
0.663435,
0.663435,
0.017691
],
[
0.667694,
... | [
12,
12,
12,
12,
23,
23,
7,
7,
7,
7,
7,
7
] | [
[
5.75123937,
0,
3.52161844280037e-16
],
[
-2.8035429784656247,
5.021643262810899,
3.52161844280037e-16
],
[
0,
0,
5.119877
]
] | {
"object": {
"material_id": "mp-1029368",
"formation_energy_per_atom": -1.1281474699999994,
"band_gap": 1.8392000000000004,
"pretty_formula": "Mg2VN3",
"e_above_hull": 0,
"elements": "['Mg', 'V', 'N']",
"spacegroup.number": 36
}
} |
[
[
0.749678,
0.500786,
0.25022
],
[
0.498669,
0.974403,
0.494187
],
[
0.264533,
0.519967,
0.744706
],
[
0.000577,
0.025783,
0.007241
],
[
0.960385,
0.238712,
0.120107
],
[
0.540013,
0.762505,
0.379266
],
[
0.406779,
... | [
23,
23,
23,
23,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
[
5.278611002180465,
0,
-0.00668087174667254
],
[
2.5920864929218386,
4.485282868939204,
1.4447906472581689
],
[
0,
0,
9.04521255
]
] | {
"object": {
"material_id": "mp-759200",
"formation_energy_per_atom": -2.9551721842187515,
"band_gap": 1.6881,
"pretty_formula": "V4(OF3)3",
"e_above_hull": 0.0014873993749997,
"elements": "['F', 'O', 'V']",
"spacegroup.number": 1
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | [
22,
45,
45,
45
] | [
[
3.86166,
0,
2.364584779197684e-16
],
[
-2.364584779197684e-16,
3.86166,
2.364584779197684e-16
],
[
0,
0,
3.86166
]
] | {
"object": {
"material_id": "mp-1152",
"formation_energy_per_atom": -0.6179574708333337,
"band_gap": 0,
"pretty_formula": "TiRh3",
"e_above_hull": 0,
"elements": "['Ti', 'Rh']",
"spacegroup.number": 221
}
} |
[
[
0,
0,
0
],
[
0.3333333333333333,
0.6666666666666666,
0.5
],
[
0.6666666666666666,
0.3333333333333333,
0.5
]
] | [
66,
5,
5
] | [
[
3.29785234,
0,
2.0193521561208044e-16
],
[
-1.6489265079627882,
2.856023709247022,
2.0193521561208044e-16
],
[
0,
0,
3.863108
]
] | {
"object": {
"material_id": "mp-2057",
"formation_energy_per_atom": -0.5613357794444447,
"band_gap": 0,
"pretty_formula": "DyB2",
"e_above_hull": 0,
"elements": "['Dy', 'B']",
"spacegroup.number": 191
}
} |
[
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | [
39,
39,
30,
47
] | [
[
4.4356278790594805,
0,
2.5609109500000002
],
[
1.4785426263531602,
4.18195006947075,
2.5609109500000002
],
[
0,
0,
5.1218219
]
] | {
"object": {
"material_id": "mp-1187704",
"formation_energy_per_atom": -0.3434322075000002,
"band_gap": 0,
"pretty_formula": "Y2ZnAg",
"e_above_hull": 0.0048665399999991,
"elements": "['Ag', 'Y', 'Zn']",
"spacegroup.number": 225
}
} |
[
[
0.306616,
0.306616,
0.35759
],
[
0.693384,
0.693384,
0.64241
],
[
0.690653,
0.690653,
0.167204
],
[
0.309347,
0.309347,
0.832796
],
[
0,
0,
0.5
],
[
0.765119,
0.234881,
0
],
[
0.234881,
0.765119,
0
],
[... | [
59,
59,
59,
59,
59,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
6.856816941666079,
0,
1.936450813627822
],
[
4.208174622784134,
5.413612926288189,
1.936450813627822
],
[
0,
0,
7.74379393
]
] | {
"object": {
"material_id": "mp-558974",
"formation_energy_per_atom": -3.022481343947368,
"band_gap": 0.2345999999999999,
"pretty_formula": "Pr5(RuO6)2",
"e_above_hull": 0,
"elements": "['O', 'Pr', 'Ru']",
"spacegroup.number": 12
}
} |
[
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.514954,
0.014954,
0.814022
],
[
0.200931,
0.700931,
0.185978
],
[
0.014954,
0.200931,
0.5
],
[
0.700931,
0.514954,
0.5
],
[
0.485046,
0.985046,
0.185978
],
[
0.799069... | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
51,
51,
79,
79,
79,
79
] | [
[
7.20221873335354,
0,
-4.878567284691522
],
[
-2.0265430303338996,
6.911228402337298,
-4.878567284691522
],
[
0,
0,
8.69898692
]
] | {
"object": {
"material_id": "mp-1179018",
"formation_energy_per_atom": -0.7517492656249996,
"band_gap": 0,
"pretty_formula": "Tb5SbAu2",
"e_above_hull": 0.0413351610416663,
"elements": "['Au', 'Sb', 'Tb']",
"spacegroup.number": 140
}
} |
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.570924,
0.570924,
0.731299
],
[
0.429076,
0.429076,
0.268701
]
] | [
29,
28,
8,
8
] | [
[
2.8051045879378282,
0,
1.3136577542874983
],
[
1.3422911353417128,
2.463100943374613,
1.3136577542874983
],
[
0,
0,
5.69675264
]
] | {
"object": {
"material_id": "mp-1178369",
"formation_energy_per_atom": -1.0137252874999998,
"band_gap": 0.0323000000000002,
"pretty_formula": "CuNiO2",
"e_above_hull": 0.0667148337500007,
"elements": "['Cu', 'Ni', 'O']",
"spacegroup.number": 12
}
} |
[
[
0.872638,
0.872638,
0.262981
],
[
0.127362,
0.127362,
0.737019
],
[
0.168375,
0.168375,
0.04992
],
[
0.831625,
0.831625,
0.95008
],
[
0.198605,
0.198605,
0.39064
],
[
0.801395,
0.801395,
0.60936
],
[
0.542922,
... | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
7,
7,
7,
7,
7,
7
] | [
[
6.720714190635289,
0,
1.407840026096221
],
[
6.167471992478806,
2.6702599974901418,
1.407840026096221
],
[
0,
0,
7.57004239
]
] | {
"object": {
"material_id": "mp-1096898",
"formation_energy_per_atom": -0.5156034726666671,
"band_gap": 0,
"pretty_formula": "Cr3N2",
"e_above_hull": 0.0646809666666623,
"elements": "['Cr', 'N']",
"spacegroup.number": 12
}
} |
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.256271
],
[
0.5,
0.5,
0.743729
]
] | [
21,
49,
46,
46
] | [
[
3.346105,
0,
2.0488983889304771e-16
],
[
-2.0488983889304771e-16,
3.346105,
2.0488983889304771e-16
],
[
0,
0,
6.48105
]
] | {
"object": {
"material_id": "mp-1219262",
"formation_energy_per_atom": -0.7572079337500002,
"band_gap": 0,
"pretty_formula": "ScInPd2",
"e_above_hull": 0.0761633349999995,
"elements": "['In', 'Pd', 'Sc']",
"spacegroup.number": 123
}
} |
[
[
0.504166,
0.828171,
0.255804
],
[
0.004166,
0.171829,
0.244196
],
[
0.004166,
0.171829,
0.755804
],
[
0.504166,
0.828171,
0.744196
],
[
0.499743,
0.340816,
0
],
[
0.999743,
0.659184,
0.5
],
[
0.014503,
0.675212... | [
11,
11,
11,
11,
11,
11,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.66421,
0,
3.4683283230992144e-16
],
[
-3.806698846027028e-16,
6.216811,
3.806698846027028e-16
],
[
0,
0,
7.46588
]
] | {
"object": {
"material_id": "mp-1210288",
"formation_energy_per_atom": -1.9838594280818969,
"band_gap": 1.3712,
"pretty_formula": "Na3MoO4",
"e_above_hull": 0.0157958685416668,
"elements": "['Mo', 'Na', 'O']",
"spacegroup.number": 31
}
} |
[
[
0.868136,
0.395591,
0.868136
],
[
0.395591,
0.868136,
0.868136
],
[
0.868136,
0.868136,
0.395591
],
[
0.868136,
0.868136,
0.868136
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.631883,
0.631883,
0.631883
... | [
13,
13,
13,
13,
13,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
[
6.128519234894259,
0,
3.538302230000001
],
[
2.0428397449647533,
5.778023346167897,
3.538302230000001
],
[
0,
0,
7.07660446
]
] | {
"object": {
"material_id": "mp-35267",
"formation_energy_per_atom": -1.2790966189285715,
"band_gap": 1.5452000000000004,
"pretty_formula": "Al5CuS8",
"e_above_hull": 0,
"elements": "['Al', 'Cu', 'S']",
"spacegroup.number": 216
}
} |
[
[
0.847461,
0.341342,
0.705135
],
[
0.652539,
0.658658,
0.205135
],
[
0.152539,
0.841342,
0.794865
],
[
0.347461,
0.158658,
0.294865
],
[
0.112908,
0.601399,
0.422184
],
[
0.387092,
0.398601,
0.922184
],
[
0.887092,
... | [
11,
11,
11,
11,
11,
11,
11,
11,
33,
33,
33,
33,
33,
33,
33,
33
] | [
[
5.990816,
0,
3.668316819340375e-16
],
[
-3.8430904503104907e-16,
6.276243,
3.8430904503104907e-16
],
[
0,
0,
10.579982
]
] | {
"object": {
"material_id": "mp-1188662",
"formation_energy_per_atom": -0.3862877507758617,
"band_gap": 1.1414999999999995,
"pretty_formula": "NaAs",
"e_above_hull": 0.0004355512500002,
"elements": "['As', 'Na']",
"spacegroup.number": 19
}
} |
[
[
0.5,
0,
0.834844
],
[
0,
0.5,
0.165156
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0.643717
],
[
0.5,
0,
0.356283
],
[
0.5,
0,
0.1581
],
[
0,
0.5,
0.8419
]
] | [
39,
39,
28,
28,
5,
5,
6,
6
] | [
[
3.590051,
0,
2.198272232962877e-16
],
[
-2.198272232962877e-16,
3.590051,
2.198272232962877e-16
],
[
0,
0,
7.543554
]
] | {
"object": {
"material_id": "mp-612670",
"formation_energy_per_atom": -0.5149480664583335,
"band_gap": 0,
"pretty_formula": "YNiBC",
"e_above_hull": 0,
"elements": "['B', 'C', 'Ni', 'Y']",
"spacegroup.number": 129
}
} |
[
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.125,
0.625,
0.125
],
[
0.125,
0.125,
0.625
],
[
0.625,
0.125,
0.125
],
[
0.125,
0.125,
0.125
]
] | [
60,
60,
77,
77,
77,
77
] | [
[
4.713930330057779,
0,
2.7215889450000006
],
[
1.5713101100192597,
4.4443361365663945,
2.7215889450000006
],
[
0,
0,
5.44317789
]
] | {
"object": {
"material_id": "mp-890",
"formation_energy_per_atom": -0.7126751533333326,
"band_gap": 0,
"pretty_formula": "NdIr2",
"e_above_hull": 0,
"elements": "['Nd', 'Ir']",
"spacegroup.number": 227
}
} |
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] | [
20,
20,
20,
12
] | [
[
5.259246,
0,
3.2203593899142604e-16
],
[
-3.2203593899142604e-16,
5.259246,
3.2203593899142604e-16
],
[
0,
0,
5.259246
]
] | {
"object": {
"material_id": "mp-1094857",
"formation_energy_per_atom": -0.0114651474999998,
"band_gap": 0,
"pretty_formula": "Ca3Mg",
"e_above_hull": 0.0283154959375,
"elements": "['Ca', 'Mg']",
"spacegroup.number": 221
}
} |
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.782709,
0.782709,
0.217291
],
[
0.217291,
0.782709,
0.217291
],
[
0.782709,
0.217291,
0.217291
],
[
0.217291,
0.217291,
0.782709
],
[
0.782709,
0.217291,
0.782709
],
[
... | [
11,
33,
9,
9,
9,
9,
9,
9
] | [
[
4.989444040691827,
0,
2.8806568600000007
],
[
1.6631480135639423,
4.7040929540319985,
2.8806568600000007
],
[
0,
0,
5.76131372
]
] | {
"object": {
"material_id": "mp-1087215",
"formation_energy_per_atom": -2.696593428318965,
"band_gap": 4.949400000000001,
"pretty_formula": "NaAsF6",
"e_above_hull": 0.0015921224999999,
"elements": "['As', 'F', 'Na']",
"spacegroup.number": 225
}
} |
[
[
0.3615,
0.3615,
0.871934
],
[
0,
0,
0.5
],
[
0.6385,
0.6385,
0.128066
],
[
0.841418,
0.841418,
0.269185
],
[
0.158582,
0.158582,
0.730815
],
[
0.743813,
0.743813,
0.820675
],
[
0.256187,
0.256187,
0.179325
... | [
3,
3,
3,
29,
29,
8,
8,
8,
8
] | [
[
4.645456446864337,
0,
2.3312280301506068
],
[
3.804961860434641,
2.6650573803111985,
2.3312280301506068
],
[
0,
0,
7.273317
]
] | {
"object": {
"material_id": "mp-545467",
"formation_energy_per_atom": -1.582540591111111,
"band_gap": 0,
"pretty_formula": "Li3(CuO2)2",
"e_above_hull": 0.0124947155555554,
"elements": "['Li', 'Cu', 'O']",
"spacegroup.number": 12
}
} |
[
[
0.500191,
0.500191,
0.500191
],
[
0.999939,
0.999939,
0.999939
],
[
0.120624,
0.120624,
0.120624
],
[
0.629246,
0.629246,
0.629246
]
] | [
49,
31,
51,
51
] | [
[
4.365027355213615,
0,
6.557795632095837
],
[
1.9829567824584713,
3.8886175192046233,
6.557795632095837
],
[
0,
0,
7.87769978
]
] | {
"object": {
"material_id": "mp-1223646",
"formation_energy_per_atom": -0.198316519375,
"band_gap": 0,
"pretty_formula": "InGaSb2",
"e_above_hull": 0.0325972200000004,
"elements": "['Ga', 'In', 'Sb']",
"spacegroup.number": 160
}
} |
[
[
0.6666666666666666,
0.3333333333333333,
0.344934
],
[
0.3333333333333333,
0.6666666666666666,
0.655066
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666666666666,
0.3333333333333333,
0.752906
],
[
0.3333333333333333,
0.66666666666666... | [
3,
3,
3,
39,
83,
83
] | [
[
4.67901264,
0,
2.865068926373003e-16
],
[
-2.339506963581557,
4.052143439296439,
2.865068926373003e-16
],
[
0,
0,
7.308716
]
] | {
"object": {
"material_id": "mp-1018782",
"formation_energy_per_atom": -0.6658193661111108,
"band_gap": 0,
"pretty_formula": "Li3YBi2",
"e_above_hull": 0,
"elements": "['Bi', 'Li', 'Y']",
"spacegroup.number": 164
}
} |
[
[
0.519206,
0.932372,
0.75
],
[
0.019206,
0.567628,
0.25
],
[
0.980794,
0.432372,
0.75
],
[
0.480794,
0.067628,
0.25
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
... | [
70,
70,
70,
70,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.187811,
0,
3.176618067865715e-16
],
[
-3.3036855827750456e-16,
5.395328,
3.3036855827750456e-16
],
[
0,
0,
7.395598
]
] | {
"object": {
"material_id": "mp-19249",
"formation_energy_per_atom": -1.9785447065,
"band_gap": 0,
"pretty_formula": "YbNiO3",
"e_above_hull": 0,
"elements": "['Ni', 'O', 'Yb']",
"spacegroup.number": 62
}
} |
[
[
0.148728,
0.648728,
0.5
],
[
0.853089,
0.353089,
0.5
],
[
0.49987,
0.99987,
0.5
],
[
0.344681,
0.844681,
0.5
],
[
0.660177,
0.160177,
0.5
],
[
0.993455,
0.993455,
0
]
] | [
38,
20,
29,
8,
8,
8
] | [
[
3.751140976986463,
0,
-5.6017438249322735
],
[
-0.2645964022885048,
3.3032720761235472,
-5.8710284315775745
],
[
0,
0,
6.74170546
]
] | {
"object": {
"material_id": "mp-1218361",
"formation_energy_per_atom": -2.465118661944445,
"band_gap": 0,
"pretty_formula": "SrCaCuO3",
"e_above_hull": 0.0220949108333341,
"elements": "['Ca', 'Cu', 'O', 'Sr']",
"spacegroup.number": 44
}
} |
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
]
] | [
64,
71,
47,
47
] | [
[
4.45163407234137,
0,
2.5701521300000003
],
[
1.48387802411379,
4.197040853218224,
2.5701521300000003
],
[
0,
0,
5.14030426
]
] | {
"object": {
"material_id": "mp-1184543",
"formation_energy_per_atom": -0.3198732008333333,
"band_gap": 0,
"pretty_formula": "GdLuAg2",
"e_above_hull": 0,
"elements": "['Ag', 'Gd', 'Lu']",
"spacegroup.number": 225
}
} |
[
[
0.3333333333333333,
0.6666666666666666,
0
],
[
0.6666666666666666,
0.3333333333333333,
0.5
],
[
0.6666666666666666,
0.3333333333333333,
0
],
[
0.3333333333333333,
0.6666666666666666,
0.5
],
[
0.234805,
0,
0.25
],
[
0.234805,
0... | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
81,
81,
81,
81,
81,
81
] | [
[
9.08628643,
0,
5.563745796317766e-16
],
[
-4.54314364624499,
7.868954625462388,
5.563745796317766e-16
],
[
0,
0,
6.671421
]
] | {
"object": {
"material_id": "mp-30879",
"formation_energy_per_atom": -0.3002805018750001,
"band_gap": 0,
"pretty_formula": "Tb5Tl3",
"e_above_hull": 0.0091081768749994,
"elements": "['Tb', 'Tl']",
"spacegroup.number": 193
}
} |
[
[
0.3333333333333333,
0.750002,
0.6666666666666666
],
[
0.6666666666666666,
0.250002,
0.3333333333333333
],
[
0,
0.500002,
0
],
[
0,
0.000002,
0
],
[
0.3333333333333333,
0.11308,
0.6666666666666666
],
[
0.6666666666666666,
0.613... | [
38,
38,
38,
38,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
4.783717499559035,
0,
-2.7618724016983087
],
[
-5.663650994246346e-16,
9.249444,
5.663650994246346e-16
],
[
0,
0,
5.523755
]
] | {
"object": {
"material_id": "mp-19001",
"formation_energy_per_atom": -2.49680765341954,
"band_gap": 0.9319000000000002,
"pretty_formula": "SrMnO3",
"e_above_hull": 0.0030636510000006,
"elements": "['Mn', 'O', 'Sr']",
"spacegroup.number": 194
}
} |
[
[
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,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.377907,
0.377907,
0.377907
],
[
0.86628,
0.377907,
0.... | [
61,
61,
61,
61,
12,
12,
34,
34,
34,
34,
34,
34,
34,
34
] | [
[
7.312003674867008,
0,
4.221587290000001
],
[
2.437334558289003,
6.893823176745889,
4.221587290000001
],
[
0,
0,
8.44317458
]
] | {
"object": {
"material_id": "mp-1232231",
"formation_energy_per_atom": -1.9333581313392856,
"band_gap": 1.0961999999999998,
"pretty_formula": "Pm2MgSe4",
"e_above_hull": 0.0489188296428579,
"elements": "['Mg', 'Pm', 'Se']",
"spacegroup.number": 227
}
} |
[
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0.337079
],
[
0,
0,
0.833178
],
[
0,
0,
0.166822
],
[
0,
0.5,
0.662921
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0.5,
0.750266,
0.250201
... | [
62,
62,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28
] | [
[
3.971635,
0,
2.431925045065799e-16
],
[
-3.029876602128082e-16,
4.948164,
3.029876602128082e-16
],
[
0,
0,
8.535355
]
] | {
"object": {
"material_id": "mp-1219225",
"formation_energy_per_atom": -0.1426090787500011,
"band_gap": 0,
"pretty_formula": "Sm2(CoNi)5",
"e_above_hull": 0.0709885265046308,
"elements": "['Co', 'Ni', 'Sm']",
"spacegroup.number": 47
}
} |
[
[
0,
0,
0.706147
],
[
0,
0,
0.293853
],
[
0.6666666666666666,
0.3333333333333333,
0
],
[
0.3333333333333333,
0.6666666666666666,
0
],
[
0.6666666666666666,
0.3333333333333333,
0.667505
],
[
0.3333333333333333,
0.6666666666666666... | [
39,
39,
5,
5,
5,
5,
5,
5,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | [
[
5.61108598,
0,
3.435799242573795e-16
],
[
-2.80554297388581,
4.859343010802235,
3.435799242573795e-16
],
[
0,
0,
8.600749
]
] | {
"object": {
"material_id": "mp-1216181",
"formation_energy_per_atom": -0.6329221799019602,
"band_gap": 0,
"pretty_formula": "Y2(B2Rh3)3",
"e_above_hull": 0,
"elements": "['B', 'Rh', 'Y']",
"spacegroup.number": 191
}
} |
[
[
0.997872,
0.337192,
0.501585
],
[
0.002128,
0.337192,
0.001585
],
[
0.593352,
0.0512,
0.662009
],
[
0.406648,
0.0512,
0.162009
],
[
0.605655,
0.171916,
0.264188
],
[
0.394345,
0.171916,
0.764188
],
[
0.126149,
... | [
31,
31,
34,
34,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
[
6.773282,
0,
4.1474390605111914e-16
],
[
-4.161483400024642e-16,
6.7962181470151695,
1.7037227894838685
],
[
0,
0,
15.31278723
]
] | {
"object": {
"material_id": "mp-23376",
"formation_energy_per_atom": -0.8986020852604165,
"band_gap": 2.1839,
"pretty_formula": "GaSeBr7",
"e_above_hull": 0.0237367918055553,
"elements": "['Br', 'Ga', 'Se']",
"spacegroup.number": 7
}
} |
[
[
0.333388,
0.3333333333333333,
0.562645
],
[
0.669355,
0.669367,
0.435534
],
[
0.669355,
0.669367,
0.064466
],
[
0.333388,
0.3333333333333333,
0.937355
],
[
0.996881,
0.996903,
0.49547
],
[
0.996881,
0.996903,
0.00453
],
... | [
40,
40,
40,
40,
13,
13,
13,
13,
23,
23,
23,
23
] | [
[
5.24193487,
0,
3.209759379942198e-16
],
[
2.6092220974968026,
4.546555674485131,
3.209836900084585e-16
],
[
0,
0,
8.76665
]
] | {
"object": {
"material_id": "mp-1215306",
"formation_energy_per_atom": -0.2752036758333342,
"band_gap": 0,
"pretty_formula": "ZrAlV",
"e_above_hull": 0.0486131016666648,
"elements": "['Al', 'V', 'Zr']",
"spacegroup.number": 38
}
} |
[
[
0.192925,
0.382339,
0.983577
],
[
0.807075,
0.617661,
0.016423
],
[
0.692925,
0.617661,
0.516423
],
[
0.307075,
0.382339,
0.483577
],
[
0.128431,
0.739711,
0.500949
],
[
0.871569,
0.260289,
0.499051
],
[
0.628431,
... | [
29,
29,
29,
29,
46,
46,
46,
46,
46,
46,
34,
34,
34,
34,
34,
34,
34,
34
] | [
[
9.993199,
0,
6.119069584296266e-16
],
[
-3.1627353755325217e-16,
5.1651388428639855,
2.4618423668420943
],
[
0,
0,
6.30158276
]
] | {
"object": {
"material_id": "mp-1212900",
"formation_energy_per_atom": -0.4480147327083325,
"band_gap": 0,
"pretty_formula": "Cu2Pd3Se4",
"e_above_hull": 0.0165604004320973,
"elements": "['Cu', 'Pd', 'Se']",
"spacegroup.number": 14
}
} |
[
[
0.660575,
0.660575,
0
],
[
0.339425,
0.339425,
0
],
[
0,
0,
0
]
] | [
40,
40,
79
] | [
[
3.194151953931181,
0,
-5.461438233411419
],
[
-0.23450930555165883,
3.185531680961917,
-5.461438233411419
],
[
0,
0,
6.32691981
]
] | {
"object": {
"material_id": "mp-2348",
"formation_energy_per_atom": -0.4161523966666666,
"band_gap": 0,
"pretty_formula": "Zr2Au",
"e_above_hull": 0,
"elements": "['Zr', 'Au']",
"spacegroup.number": 139
}
} |
[
[
0.672179,
0.172179,
0.5
],
[
0.922179,
0.922179,
0
],
[
0.827821,
0.327821,
0.5
],
[
0.077821,
0.077821,
0
],
[
0.413402,
0.413402,
0
],
[
0.250239,
0.250239,
0
],
[
0.749761,
0.749761,
0
],
[
0.336... | [
22,
22,
22,
22,
13,
13,
13,
13,
13,
13,
13,
13
] | [
[
3.9182194953461673,
0,
-11.830206335552203
],
[
-0.10193550821914771,
3.916893305398409,
-11.830206335552203
],
[
0,
0,
12.46219186
]
] | {
"object": {
"material_id": "mp-567705",
"formation_energy_per_atom": -0.4292770236111115,
"band_gap": 0,
"pretty_formula": "TiAl2",
"e_above_hull": 0,
"elements": "['Ti', 'Al']",
"spacegroup.number": 141
}
} |
[
[
0.088899,
0.088899,
0.919564
],
[
0.488484,
0.488484,
0.530839
],
[
0.00775,
0.465901,
0.559253
],
[
0.455298,
0.455298,
0.988157
],
[
0.465901,
0.00775,
0.559253
]
] | [
49,
50,
17,
17,
17
] | [
[
5.667947691723968,
0,
0.1347002915019595
],
[
0.1159889243826352,
5.666760768334906,
0.1347002915019595
],
[
0,
0,
5.77651343
]
] | {
"object": {
"material_id": "mp-998560",
"formation_energy_per_atom": -1.2837369690000002,
"band_gap": 2.4702,
"pretty_formula": "InSnCl3",
"e_above_hull": 0.0200971269999996,
"elements": "['Cl', 'In', 'Sn']",
"spacegroup.number": 8
}
} |
[
[
0.663365,
0.179202,
0.391064
],
[
0.336635,
0.820798,
0.608936
],
[
0.909285,
0.249762,
0.971797
],
[
0.344591,
0.377827,
0.759078
],
[
0.655409,
0.622173,
0.240922
],
[
0.090715,
0.750238,
0.028203
],
[
0,
0,
... | [
3,
3,
26,
26,
26,
26,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] | [
[
4.89087424889741,
0,
-1.3786391081890093
],
[
-1.4079299319004281,
6.169232345916842,
-2.1339353890239083
],
[
0,
0,
6.86098609
]
] | {
"object": {
"material_id": "mp-755479",
"formation_energy_per_atom": -2.4354950989215687,
"band_gap": 1.9451,
"pretty_formula": "Li2Fe4O3F8",
"e_above_hull": 0.0651026071895426,
"elements": "['F', 'Fe', 'Li', 'O']",
"spacegroup.number": 2
}
} |
[
[
0.5,
0.5,
0
],
[
0.83471,
0.83471,
0
],
[
0.16529,
0.16529,
0
],
[
0.945006,
0.678671,
0.266335
],
[
0.218895,
0,
0.218895
],
[
0.054994,
0.321329,
0.733665
],
[
0.587663,
0.321329,
0.266335
],
[
0.... | [
38,
92,
92,
8,
8,
8,
8,
8,
8
] | [
[
5.015050630466027,
0,
-4.22619347223324
],
[
-0.53659214322926,
3.676395381665002,
-5.40440838208785
],
[
0,
0,
6.55831107
]
] | {
"object": {
"material_id": "mp-676249",
"formation_energy_per_atom": -3.669914438518518,
"band_gap": 0,
"pretty_formula": "SrU2O6",
"e_above_hull": 0.0560528284444465,
"elements": "['O', 'Sr', 'U']",
"spacegroup.number": 71
}
} |
[
[
0.769255,
0.769255,
0.25
],
[
0.230745,
0,
0.25
],
[
0,
0.230745,
0.25
],
[
0.230745,
0.230745,
0.75
],
[
0.769255,
0,
0.75
],
[
0,
0.769255,
0.75
],
[
0.6666666666666666,
0.3333333333333333,
0.5
],
[
... | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
27,
27,
82,
82,
82,
82,
82,
82
] | [
[
9.67636397,
0,
5.925064081622638e-16
],
[
-4.838181949898034,
8.379977034550574,
5.925064081622638e-16
],
[
0,
0,
7.188358
]
] | {
"object": {
"material_id": "mp-1188521",
"formation_energy_per_atom": -0.4943070455555553,
"band_gap": 0,
"pretty_formula": "La5CoPb3",
"e_above_hull": 0.0176502320197471,
"elements": "['Co', 'La', 'Pb']",
"spacegroup.number": 193
}
} |
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | [
72,
30,
78,
78
] | [
[
3.9418707610449206,
0,
2.2758401450000005
],
[
1.313956920348307,
3.7164313942611202,
2.2758401450000005
],
[
0,
0,
4.55168029
]
] | {
"object": {
"material_id": "mp-983430",
"formation_energy_per_atom": -0.873720155,
"band_gap": 0,
"pretty_formula": "HfZnPt2",
"e_above_hull": 0.0054946431250026,
"elements": "['Hf', 'Zn', 'Pt']",
"spacegroup.number": 225
}
} |
[
[
0.054812,
0.719355,
0.848561
],
[
0.945188,
0.280645,
0.151439
],
[
0.562779,
0.940857,
0.766376
],
[
0.437221,
0.059143,
0.233624
],
[
0.468549,
0.515685,
0.238825
],
[
0.531451,
0.484315,
0.761175
],
[
0.005038,
... | [
80,
80,
80,
80,
52,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.7817411786225685,
0,
-2.5374636159212445
],
[
-0.5611900926022874,
7.5813827076437095,
-0.5564023582215564
],
[
0,
0,
7.68384242
]
] | {
"object": {
"material_id": "mp-28318",
"formation_energy_per_atom": -1.1704599655000003,
"band_gap": 2.1965,
"pretty_formula": "HgTeO3",
"e_above_hull": 0.0139940594375005,
"elements": "['Hg', 'O', 'Te']",
"spacegroup.number": 2
}
} |
[
[
0,
0,
0
],
[
0.25,
0.75,
0.5
],
[
0.5,
0.5,
0
],
[
0.203578,
0.748206,
0.105597
],
[
0.642608,
0.097981,
0.894403
],
[
0.902019,
0.796422,
0.544627
],
[
0.251794,
0.357392,
0.455373
],
[
0.140761,
... | [
3,
20,
92,
9,
9,
9,
9,
9,
9,
9,
9
] | [
[
4.865455683224898,
0,
-4.545965091416257
],
[
-0.9174276033305448,
4.77817806261682,
-4.545965091416257
],
[
0,
0,
6.65871291
]
] | {
"object": {
"material_id": "mp-632402",
"formation_energy_per_atom": -3.81860874939394,
"band_gap": 0.4753,
"pretty_formula": "LiCaUF8",
"e_above_hull": 0.0252789890909168,
"elements": "['Li', 'Ca', 'U', 'F']",
"spacegroup.number": 82
}
} |
[
[
0.070796,
0.885956,
0.433205
],
[
0.929204,
0.114044,
0.933205
],
[
0.570796,
0.614044,
0.933205
],
[
0.429204,
0.385956,
0.433205
],
[
0.596221,
0.853773,
0.604387
],
[
0.403779,
0.146227,
0.104387
],
[
0.096221,
... | [
59,
59,
59,
59,
5,
5,
5,
5,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
[
6.032674,
0,
3.69394745219973e-16
],
[
-4.700214009476328e-16,
7.676032,
4.700214009476328e-16
],
[
0,
0,
8.996001
]
] | {
"object": {
"material_id": "mp-862754",
"formation_energy_per_atom": -1.554287285708334,
"band_gap": 2.4637,
"pretty_formula": "PrBS3",
"e_above_hull": 0,
"elements": "['Pr', 'B', 'S']",
"spacegroup.number": 33
}
} |
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | [
61,
33,
33,
33
] | [
[
4.428592,
0,
2.7117305087647877e-16
],
[
-2.7117305087647877e-16,
4.428592,
2.7117305087647877e-16
],
[
0,
0,
4.428592
]
] | {
"object": {
"material_id": "mp-1186534",
"formation_energy_per_atom": -0.5317025431250002,
"band_gap": 0,
"pretty_formula": "PmAs3",
"e_above_hull": 0,
"elements": "['As', 'Pm']",
"spacegroup.number": 221
}
} |
[
[
0.380241,
0.765014,
0.882905
],
[
0.502664,
0.619759,
0.384773
],
[
0.882109,
0.497336,
0.117095
],
[
0.234986,
0.117891,
0.615227
],
[
0.75,
0.25,
0.5
],
[
0,
0,
0
],
[
0.132775,
0.392386,
0.895056
],
... | [
57,
57,
57,
57,
57,
47,
16,
16,
16,
16,
16,
16,
16,
16
] | [
[
7.114844656962011,
0,
-2.5516532596300974
],
[
-3.523505506468922,
6.181094032498135,
-2.5516532596300974
],
[
0,
0,
7.55856791
]
] | {
"object": {
"material_id": "mp-37478",
"formation_energy_per_atom": -2.2291028033333333,
"band_gap": 1.6082,
"pretty_formula": "La5AgS8",
"e_above_hull": 0.0239435765773823,
"elements": "['Ag', 'La', 'S']",
"spacegroup.number": 82
}
} |
[
[
0.523994,
0.145471,
0.25
],
[
0.145471,
0.523994,
0.75
],
[
0.792032,
0.792032,
0.5
],
[
0.792032,
0.792032,
0
],
[
0.099002,
0.543302,
0.25
],
[
0.543302,
0.099002,
0.75
],
[
0.052448,
0.919885,
0.25
],
... | [
20,
20,
20,
20,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16
] | [
[
6.18460896,
0,
3.786980783421021e-16
],
[
-2.175570894720041,
5.7893245953357395,
3.786980783421021e-16
],
[
0,
0,
9.736881
]
] | {
"object": {
"material_id": "mp-866810",
"formation_energy_per_atom": -1.6082199353571427,
"band_gap": 2.4534,
"pretty_formula": "Ca2SnS4",
"e_above_hull": 0.0706389375,
"elements": "['Ca', 'S', 'Sn']",
"spacegroup.number": 40
}
} |
[
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.5
],
[
0.75,
0.25,
0.5
],
[
0,
0,
0
],
[
0.530179,
0.030179,
0.5
],
[
0.219821,
0.219821,
0
],
[
0.780179,
0.780179,
0
],
[
0.969821,
0.469821,
0.5
]
] | [
11,
11,
63,
63,
8,
8,
8,
8
] | [
[
4.380336039141424,
0,
-4.503906150787559
],
[
-0.7223561801476615,
4.320364031514435,
-4.503906150787559
],
[
0,
0,
6.28271553
]
] | {
"object": {
"material_id": "mp-1101654",
"formation_energy_per_atom": -2.627077961637931,
"band_gap": 0,
"pretty_formula": "NaEuO2",
"e_above_hull": 0,
"elements": "['Eu', 'Na', 'O']",
"spacegroup.number": 141
}
} |
[
[
0,
0,
0
],
[
0.3333333333333333,
0.6666666666666666,
0.61665
],
[
0.6666666666666666,
0.3333333333333333,
0.38335
],
[
0.6666666666666666,
0.3333333333333333,
0.718005
],
[
0.3333333333333333,
0.6666666666666666,
0.281995
]
] | [
20,
25,
25,
15,
15
] | [
[
3.79455473,
0,
2.3234946521419745e-16
],
[
-1.897278092257228,
3.286180372348138,
2.3234946521419745e-16
],
[
0,
0,
6.781744
]
] | {
"object": {
"material_id": "mp-6953",
"formation_energy_per_atom": -0.6838432165057469,
"band_gap": 0,
"pretty_formula": "Ca(MnP)2",
"e_above_hull": 0.0606683146666666,
"elements": "['Ca', 'Mn', 'P']",
"spacegroup.number": 164
}
} |
[
[
0.856299,
0.164972,
0.99574
],
[
0.164972,
0.856299,
0.99574
],
[
0.694276,
0.314547,
0.496004
],
[
0.314547,
0.694276,
0.496004
],
[
0.994217,
0.994217,
0.507097
],
[
0.492794,
0.492794,
0.00692
],
[
0.504072,
... | [
56,
56,
83,
83,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
8.412645418216583,
0,
0.016362170910928946
],
[
-6.329313212441805,
5.541876684973247,
0.016362170910928946
],
[
0,
0,
6.22740512
]
] | {
"object": {
"material_id": "mp-1228172",
"formation_energy_per_atom": -1.81356547375,
"band_gap": 2.2456,
"pretty_formula": "BaBiNO5",
"e_above_hull": 0,
"elements": "['Ba', 'Bi', 'N', 'O']",
"spacegroup.number": 8
}
} |
[
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | [
56,
56,
30,
80
] | [
[
5.110816253955633,
0,
2.9507311400000003
],
[
1.7036054179852114,
4.818523774093942,
2.9507311400000003
],
[
0,
0,
5.90146228
]
] | {
"object": {
"material_id": "mp-1183301",
"formation_energy_per_atom": -0.3482804862500002,
"band_gap": 0,
"pretty_formula": "Ba2ZnHg",
"e_above_hull": 0.0027716158333332,
"elements": "['Ba', 'Hg', 'Zn']",
"spacegroup.number": 225
}
} |
[
[
0.25,
0.082132,
0.770617
],
[
0.75,
0.917868,
0.229383
],
[
0.25,
0.356581,
0.222513
],
[
0.75,
0.643419,
0.777487
],
[
0.25,
0.767978,
0.461385
],
[
0.75,
0.232022,
0.538615
],
[
0.457559,
0.772423,
0.5838... | [
37,
37,
70,
70,
4,
4,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
[
6.094991,
0,
3.732105609490963e-16
],
[
-3.6635119958015926e-16,
5.982969127673828,
2.488220343900812
],
[
0,
0,
7.30612532
]
] | {
"object": {
"material_id": "mp-1209125",
"formation_energy_per_atom": -3.424908148055556,
"band_gap": 0.3700999999999999,
"pretty_formula": "RbYbBeF6",
"e_above_hull": 0.0197896916666628,
"elements": "['Be', 'F', 'Rb', 'Yb']",
"spacegroup.number": 11
}
} |
[
[
0.602528,
0.602528,
0.078868
],
[
0.397472,
0.397472,
0.921132
],
[
0.521596,
0.521596,
0.624732
],
[
0.478404,
0.478404,
0.375268
],
[
0.256974,
0.256974,
0.227257
],
[
0.743026,
0.743026,
0.772743
],
[
0.952877,
... | [
39,
39,
39,
39,
39,
39,
14,
14,
14,
14,
14,
14,
45,
45
] | [
[
5.390299196702015,
0,
1.883609050370456
],
[
3.725313499028608,
3.895813748618075,
1.883609050370456
],
[
0,
0,
13.58716007
]
] | {
"object": {
"material_id": "mp-16225",
"formation_energy_per_atom": -0.9156843371428576,
"band_gap": 0,
"pretty_formula": "Y3Si3Rh",
"e_above_hull": 0.015253955714285,
"elements": "['Rh', 'Si', 'Y']",
"spacegroup.number": 12
}
} |
[
[
0.824006,
0.324006,
0.5
],
[
0.925994,
0.925994,
0
],
[
0.675994,
0.175994,
0.5
],
[
0.074006,
0.074006,
0
],
[
0.000049,
0.500049,
0.5
],
[
0.749951,
0.749951,
0
],
[
0.499951,
0.999951,
0.5
],
[
0... | [
59,
59,
59,
59,
82,
82,
82,
82,
82,
82,
82,
82
] | [
[
4.755274601180886,
0,
-15.471319556555992
],
[
-0.10729732300310656,
4.754063926485676,
-15.471319556555992
],
[
0,
0,
16.18562218
]
] | {
"object": {
"material_id": "mp-1103021",
"formation_energy_per_atom": -0.472636326666666,
"band_gap": 0,
"pretty_formula": "PrPb2",
"e_above_hull": 0,
"elements": "['Pb', 'Pr']",
"spacegroup.number": 141
}
} |
[
[
0.003601,
0.003601,
0
],
[
0.615591,
0.615591,
0
],
[
0.743647,
0.243647,
0.5
],
[
0.243647,
0.743647,
0.5
],
[
0.393514,
0.393514,
0
]
] | [
56,
30,
49,
49,
49
] | [
[
4.533571910228453,
0,
-5.320636404298619
],
[
-0.6148209765399688,
4.491688928679156,
-5.320636404298619
],
[
0,
0,
6.99016781
]
] | {
"object": {
"material_id": "mp-1227349",
"formation_energy_per_atom": -0.3493119159999999,
"band_gap": 0,
"pretty_formula": "BaZnIn3",
"e_above_hull": 0,
"elements": "['Ba', 'In', 'Zn']",
"spacegroup.number": 107
}
} |
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.295883,
0,
0.25
],
[
0.295883,
0.295883,
0.75
],
[
0,
0.704117,
0.75
],
[
0,
0.295883,
0.25
],
[
0.704117,
0.704117,
0.25
],
[
0.704117,
0,
0.75
]
] | [
22,
22,
53,
53,
53,
53,
53,
53
] | [
[
7.74450829,
0,
4.742143644159321e-16
],
[
-3.872254432963173,
6.7069407527035585,
4.742143644159321e-16
],
[
0,
0,
6.419591
]
] | {
"object": {
"material_id": "mp-23223",
"formation_energy_per_atom": -1.0840263070833336,
"band_gap": 0,
"pretty_formula": "TiI3",
"e_above_hull": 0.0049915599999996,
"elements": "['Ti', 'I']",
"spacegroup.number": 193
}
} |
[
[
0.3333333333333333,
0.6666666666666666,
0.126264
],
[
0.3333333333333333,
0.6666666666666666,
0.625046
],
[
0.3333333333333333,
0.6666666666666666,
0.374954
],
[
0.3333333333333333,
0.6666666666666666,
0.873736
],
[
0.6666666666666666,
0.3333... | [
38,
38,
38,
38,
30,
30,
30,
14,
14,
14,
14,
14
] | [
[
4.26363816,
0,
2.6107254126832554e-16
],
[
-2.13181923531213,
3.692418869435237,
2.6107254126832554e-16
],
[
0,
0,
18.294598
]
] | {
"object": {
"material_id": "mp-1218390",
"formation_energy_per_atom": -0.3759642272222224,
"band_gap": 0,
"pretty_formula": "Sr4Zn3Si5",
"e_above_hull": 0.0131404199999995,
"elements": "['Si', 'Sr', 'Zn']",
"spacegroup.number": 187
}
} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.