position listlengths 1 20 | node_class listlengths 1 20 | unitcell listlengths 3 3 | labels dict |
|---|---|---|---|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.249549
],
[
0.5,
0.5,
0.750451
],
[
0.5,
0,
0.214298
],
[
0.5,
0,
0.785702
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.214298
],
[
0,
0.5,
0.785... | [
63,
63,
31,
31,
8,
8,
8,
8,
8
] | [
[
3.935874,
0,
2.410027747973645e-16
],
[
-2.410027747973645e-16,
3.935874,
2.410027747973645e-16
],
[
0,
0,
7.584103
]
] | {
"object": {
"material_id": "mp-1184040",
"formation_energy_per_atom": -2.6384218722222226,
"band_gap": 0,
"pretty_formula": "Eu2Ga2O5",
"e_above_hull": 0.0392360868518597,
"elements": "['Eu', 'Ga', 'O']",
"spacegroup.number": 123
}
} |
[
[
0.687961,
0.312039,
0.25
],
[
0.312039,
0.687961,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.394782,
0.605218,
0.25
],
[
0.605218,
0.394782,
0.75
]
] | [
64,
64,
13,
13,
32,
32
] | [
[
5.65356698,
0,
3.461811352911084e-16
],
[
-4.168895824877381,
3.8187860896712014,
3.461811352911084e-16
],
[
0,
0,
5.801506
]
] | {
"object": {
"material_id": "mp-1077056",
"formation_energy_per_atom": -0.6957774366666669,
"band_gap": 0,
"pretty_formula": "GdAlGe",
"e_above_hull": 0,
"elements": "['Al', 'Gd', 'Ge']",
"spacegroup.number": 63
}
} |
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | [
56,
56,
56,
70
] | [
[
6.191065,
0,
3.790933967781604e-16
],
[
-3.790933967781604e-16,
6.191065,
3.790933967781604e-16
],
[
0,
0,
6.191065
]
] | {
"object": {
"material_id": "mp-1183315",
"formation_energy_per_atom": 0.0422730675,
"band_gap": 0,
"pretty_formula": "Ba3Yb",
"e_above_hull": 0.0422730675,
"elements": "['Ba', 'Yb']",
"spacegroup.number": 221
}
} |
[
[
0.874501,
0.874501,
0.874501
],
[
0.125499,
0.125499,
0.125499
],
[
0.376069,
0.376069,
0.376069
],
[
0.623931,
0.623931,
0.623931
],
[
0.251555,
0.251555,
0.251555
],
[
0.5,
0.5,
0.5
],
[
0.748445,
0.748445,
... | [
40,
40,
40,
40,
6,
6,
6,
7
] | [
[
3.2886978136700615,
0,
10.516623913950577
],
[
1.6060017184718882,
2.8698940380968048,
10.516623913950577
],
[
0,
0,
11.01884341
]
] | {
"object": {
"material_id": "mp-1215389",
"formation_energy_per_atom": -1.1024330343750002,
"band_gap": 0,
"pretty_formula": "Zr4C3N",
"e_above_hull": 0,
"elements": "['C', 'N', 'Zr']",
"spacegroup.number": 166
}
} |
[
[
0.643741,
0.643741,
0
],
[
0.356259,
0.356259,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.853024,
0.853024,
0
],
[
0.146976,
0.146976,
0
]
] | [
19,
19,
12,
1,
1,
1,
1
] | [
[
3.8864119048763857,
0,
-6.314498542898376
],
[
-0.31142899295525855,
3.8739139738398647,
-6.314498542898376
],
[
0,
0,
7.41465369
]
] | {
"object": {
"material_id": "mp-23956",
"formation_energy_per_atom": -0.3475502194285716,
"band_gap": 3.5537,
"pretty_formula": "K2MgH4",
"e_above_hull": 0,
"elements": "['K', 'Mg', 'H']",
"spacegroup.number": 139
}
} |
[
[
0.424068,
0.151939,
0.174071
],
[
0.075928,
0.848069,
0.325926
],
[
0.9241,
0.151876,
0.674099
],
[
0.575898,
0.848131,
0.825899
],
[
0.783759,
0.932439,
0.533748
],
[
0.283756,
0.932439,
0.03376
],
[
0.716241,
... | [
23,
23,
23,
23,
8,
8,
8,
8,
9,
9,
9,
9
] | [
[
4.900617683090783,
0,
-1.0138842045411927
],
[
2.4494968247992963,
6.273826929896627,
1.9851423542893332
],
[
0,
0,
4.98547992
]
] | {
"object": {
"material_id": "mp-752958",
"formation_energy_per_atom": -2.8297528733333337,
"band_gap": 1.7791,
"pretty_formula": "VOF",
"e_above_hull": 0.0159305774999989,
"elements": "['F', 'O', 'V']",
"spacegroup.number": 59
}
} |
[
[
0,
0.999982,
0.028252
],
[
0,
0.500059,
0.484921
],
[
0.5,
0.49996,
0.83616
],
[
0.5,
0.499946,
0.181524
],
[
0.5,
0.999993,
0.644228
],
[
0.5,
0.999861,
0.324915
]
] | [
60,
60,
49,
49,
49,
28
] | [
[
3.828984,
0,
2.344576499793215e-16
],
[
-2.920256012304313e-16,
4.769139990954958,
0.0006102643217326439
],
[
0,
0,
8.28047055
]
] | {
"object": {
"material_id": "mp-1220448",
"formation_energy_per_atom": -0.4082116783333334,
"band_gap": 0,
"pretty_formula": "Nd2In3Ni",
"e_above_hull": 0.0674378212499977,
"elements": "['In', 'Nd', 'Ni']",
"spacegroup.number": 25
}
} |
[
[
0.999974,
0.500018,
0.000014
],
[
0.499974,
0.500019,
0.000014
],
[
0.999966,
0.000021,
0.500013
],
[
0.99997,
0.500022,
0.500013
],
[
0.49997,
0.500022,
0.500011
],
[
0.499963,
0.000021,
0.500015
],
[
0.499969,
... | [
3,
3,
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.357144230793876,
0,
3.131389503693463
],
[
-3.56532181044899,
4.958393454985515,
-0.035234130996893605
],
[
0,
0,
6.09847102
]
] | {
"object": {
"material_id": "mp-754378",
"formation_energy_per_atom": -2.288864624166667,
"band_gap": 0,
"pretty_formula": "LiV3O4",
"e_above_hull": 0.0140874357291451,
"elements": "['Li', 'O', 'V']",
"spacegroup.number": 65
}
} |
[
[
0.694547,
0.305453,
0.75
],
[
0.305453,
0.694547,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.397873,
0.602127,
0.75
],
[
0.602127,
0.397873,
0.25
]
] | [
71,
71,
13,
13,
14,
14
] | [
[
5.41524714,
0,
3.3158825382964295e-16
],
[
-3.951705711252717,
3.7025563545921667,
3.3158825382964295e-16
],
[
0,
0,
5.611939
]
] | {
"object": {
"material_id": "mp-567229",
"formation_energy_per_atom": -0.5633827483333338,
"band_gap": 0,
"pretty_formula": "LuAlSi",
"e_above_hull": 0,
"elements": "['Lu', 'Al', 'Si']",
"spacegroup.number": 63
}
} |
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.935465,
0.935465,
0.338461
],
[
0.597004,
0.597004,
0.661539
],
[
0.402996,
0.064535,
0
],
[
0.064535,
0.402996,
0
]
] | [
19,
19,
48,
50,
34,
34,
34,
34
] | [
[
6.592350212021846,
0,
-1.831409599621443
],
[
-3.8083749859941496,
5.381018610263166,
-1.831409599621443
],
[
0,
0,
6.84201252
]
] | {
"object": {
"material_id": "mp-1079645",
"formation_energy_per_atom": -1.0628146325468748,
"band_gap": 2.1301,
"pretty_formula": "K2CdSnSe4",
"e_above_hull": 0,
"elements": "['Cd', 'K', 'Se', 'Sn']",
"spacegroup.number": 121
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.750001,
0.25,
0.5
],
[
0.25,
0.750001,
0.5
]
] | [
56,
12,
12,
12
] | [
[
4.790605429742169,
0,
-2.7880478673429203
],
[
-1.5841207790377656,
4.52111288743114,
-2.7880478673429203
],
[
0,
0,
5.54284325
]
] | {
"object": {
"material_id": "mp-1183328",
"formation_energy_per_atom": -0.004351615,
"band_gap": 0,
"pretty_formula": "BaMg3",
"e_above_hull": 0.0691160455113635,
"elements": "['Ba', 'Mg']",
"spacegroup.number": 225
}
} |
[
[
0.75,
0.610746,
0.371898
],
[
0.25,
0.389254,
0.628102
],
[
0.75,
0.110746,
0.128102
],
[
0.25,
0.889254,
0.871898
],
[
0.25,
0.671597,
0.538724
],
[
0.75,
0.828403,
0.038724
],
[
0.25,
0.171597,
0.961276
... | [
83,
83,
83,
83,
34,
34,
34,
34,
53,
53,
53,
53
] | [
[
4.273991,
0,
2.6170646988672974e-16
],
[
-5.53363146822767e-16,
9.037106,
5.53363146822767e-16
],
[
0,
0,
11.277488
]
] | {
"object": {
"material_id": "mp-23020",
"formation_energy_per_atom": -0.6996693257812504,
"band_gap": 1.6111,
"pretty_formula": "BiSeI",
"e_above_hull": 0.0128480372222221,
"elements": "['Bi', 'I', 'Se']",
"spacegroup.number": 62
}
} |
[
[
0.3333333333333333,
0.6666666666666666,
0.408343
],
[
0.6666666666666666,
0.3333333333333333,
0.591657
],
[
0.6666666666666666,
0.3333333333333333,
0.908343
],
[
0.3333333333333333,
0.6666666666666666,
0.091657
],
[
0.3333333333333333,
0.6666... | [
22,
22,
22,
22,
14,
14,
6,
6
] | [
[
3.05096458,
0,
1.8681770036044745e-16
],
[
-1.5254828701306073,
2.6422124973878733,
1.8681770036044745e-16
],
[
0,
0,
12.894618
]
] | {
"object": {
"material_id": "mp-1079908",
"formation_energy_per_atom": -0.7743593091666678,
"band_gap": 0,
"pretty_formula": "Ti2SiC",
"e_above_hull": 0.0184462768750002,
"elements": "['C', 'Si', 'Ti']",
"spacegroup.number": 194
}
} |
[
[
0.25,
0.750001,
0.5
],
[
0.499999,
0.500001,
0
],
[
0.750003,
0.249998,
0.5
],
[
0.999999,
0,
0
],
[
0.517762,
0.017763,
0.5
],
[
0.231072,
0.23107,
0.000001
],
[
0.982236,
0.482237,
0.500001
],
[
0... | [
3,
3,
24,
28,
8,
8,
8,
8
] | [
[
3.729321025232905,
0,
-3.571511209548364
],
[
-0.679782985119596,
3.6668356603681125,
-3.571509006711986
],
[
0,
0,
5.16368442
]
] | {
"object": {
"material_id": "mp-754910",
"formation_energy_per_atom": -1.924022612083334,
"band_gap": 0,
"pretty_formula": "Li2CrNiO4",
"e_above_hull": 0.0727340984374995,
"elements": "['Cr', 'Li', 'Ni', 'O']",
"spacegroup.number": 119
}
} |
[
[
0.375024,
0.375024,
0.375024
],
[
0.874999,
0.874999,
0.874999
],
[
0.125183,
0.125183,
0.125183
],
[
0.624815,
0.624815,
0.624815
],
[
0.750118,
0.750118,
0.750118
],
[
0.249887,
0.249887,
0.249887
],
[
0.999783,
... | [
56,
38,
38,
38,
70,
70,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.638302247134227,
0,
8.5088409376038
],
[
2.5633060649810413,
5.021943273999646,
8.5088409376038
],
[
0,
0,
10.20739118
]
] | {
"object": {
"material_id": "mp-1227728",
"formation_energy_per_atom": -2.9585020695,
"band_gap": 0,
"pretty_formula": "BaSr3Yb2(ReO6)2",
"e_above_hull": 0.016385780600002,
"elements": "['Ba', 'O', 'Re', 'Sr', 'Yb']",
"spacegroup.number": 160
}
} |
[
[
0.775981,
0.662995,
0.214958
],
[
0.224019,
0.337005,
0.785042
],
[
0.538949,
0.311254,
0.389152
],
[
0.461051,
0.688746,
0.610848
],
[
0.0813,
0.089507,
0.252106
],
[
0.9187,
0.910493,
0.747894
]
] | [
58,
58,
28,
28,
50,
50
] | [
[
3.938637161868737,
0,
-1.573603998206532
],
[
2.2541010364203906,
5.6619950073782634,
-0.07400710962697907
],
[
0,
0,
5.71588786
]
] | {
"object": {
"material_id": "mp-1226819",
"formation_energy_per_atom": -0.5284761716666667,
"band_gap": 0,
"pretty_formula": "CeNiSn",
"e_above_hull": 0.0629996049999999,
"elements": "['Ce', 'Ni', 'Sn']",
"spacegroup.number": 12
}
} |
[
[
0.6666666666666666,
0.3333333333333333,
0.5
],
[
0.6666666666666666,
0.3333333333333333,
0
],
[
0,
0,
0.695986
],
[
0,
0,
0.304014
]
] | [
41,
49,
34,
34
] | [
[
3.51272604,
0,
2.1509243505837787e-16
],
[
-1.756363060883023,
3.0421099635712876,
2.1509243505837787e-16
],
[
0,
0,
8.581607
]
] | {
"object": {
"material_id": "mp-1018116",
"formation_energy_per_atom": -0.9194188411718748,
"band_gap": 0,
"pretty_formula": "NbInSe2",
"e_above_hull": 0.0025771424999998,
"elements": "['In', 'Nb', 'Se']",
"spacegroup.number": 187
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | [
90,
49,
45,
45
] | [
[
4.204572413913095,
0,
2.4275110150000003
],
[
1.4015241379710317,
3.9641088878237873,
2.4275110150000003
],
[
0,
0,
4.85502203
]
] | {
"object": {
"material_id": "mp-1100770",
"formation_energy_per_atom": -0.6872666399999989,
"band_gap": 0,
"pretty_formula": "ThInRh2",
"e_above_hull": 0,
"elements": "['In', 'Rh', 'Th']",
"spacegroup.number": 225
}
} |
[
[
0.455587,
0.3333333333333333,
0.6666666666666666
],
[
0.955587,
0.6666666666666666,
0.3333333333333333
],
[
0.248543,
0.127428,
0.872572
],
[
0.248217,
0.745412,
0.872748
],
[
0.248217,
0.127252,
0.254588
],
[
0.748543,
0.8725... | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
78,
78,
78,
78,
78,
78
] | [
[
6.443872,
0,
3.9457336094576263e-16
],
[
-5.342719288477825e-16,
8.725322749706502,
-5.013881713731697
],
[
0,
0,
10.06331292
]
] | {
"object": {
"material_id": "mp-1188617",
"formation_energy_per_atom": -0.7690078720000002,
"band_gap": 0,
"pretty_formula": "Sm7Pt3",
"e_above_hull": 0,
"elements": "['Pt', 'Sm']",
"spacegroup.number": 186
}
} |
[
[
0.501446,
0.498557,
0.500001
],
[
0.00702,
0.495694,
0.000583
],
[
0.50431,
0.992972,
0.999412
],
[
0.916634,
0.911017,
0.294567
],
[
0.088984,
0.083368,
0.705434
],
[
0.684346,
0.668395,
0.780428
],
[
0.331605,
... | [
11,
25,
25,
42,
42,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.451737991333599,
0,
2.137809571937473
],
[
1.3585308372819096,
5.279765575524106,
2.13782528234695
],
[
0,
0,
7.81793747
]
] | {
"object": {
"material_id": "mp-1173541",
"formation_energy_per_atom": -1.8981059854118787,
"band_gap": 2.4088000000000003,
"pretty_formula": "NaMn2Mo2H3O10",
"e_above_hull": 0.0006043772222215,
"elements": "['H', 'Mn', 'Mo', 'Na', 'O']",
"spacegroup.number": 5
}
} |
[
[
0.1828,
0.478543,
0.415791
],
[
0.6828,
0.521457,
0.084209
],
[
0.8172,
0.521457,
0.584209
],
[
0.3172,
0.478543,
0.915791
],
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0.94747,
0.597232,
0.224875
],
[
0.44747... | [
19,
19,
19,
19,
47,
47,
9,
9,
9,
9,
9,
9,
9,
9
] | [
[
10.442532,
0,
6.394206694396905e-16
],
[
-2.3449021332938035e-16,
3.829515799863954,
0.1875363687857438
],
[
0,
0,
6.50822997
]
] | {
"object": {
"material_id": "mp-1104293",
"formation_energy_per_atom": -2.3553502075238093,
"band_gap": 0.6151000000000001,
"pretty_formula": "K2AgF4",
"e_above_hull": 0,
"elements": "['Ag', 'F', 'K']",
"spacegroup.number": 14
}
} |
[
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | [
92,
92,
33,
34
] | [
[
4.076537,
0,
2.496158994327877e-16
],
[
-2.496158994327877e-16,
4.076537,
2.496158994327877e-16
],
[
0,
0,
5.751611
]
] | {
"object": {
"material_id": "mp-1216662",
"formation_energy_per_atom": -0.9870140318359368,
"band_gap": 0,
"pretty_formula": "U2AsSe",
"e_above_hull": 0.0059229825000013,
"elements": "['As', 'Se', 'U']",
"spacegroup.number": 123
}
} |
[
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.74455301,
0.25544699,
0.25544699
],
[
0.25544699,
0.74455301,
0.74455301
],
[
0.74455301,
0.25544699,
0.74455301
],
[
0.... | [
38,
63,
22,
50,
8,
8,
8,
8,
8,
8
] | [
[
4.921735169515807,
0,
2.8415651250000002
],
[
1.6405783898386024,
4.640256418091932,
2.8415651250000002
],
[
0,
0,
5.68313025
]
] | {
"object": {
"material_id": "mp-1517075",
"formation_energy_per_atom": -3.049485095,
"band_gap": 0.2790000000000008,
"pretty_formula": "SrEuTiSnO6",
"e_above_hull": 0.0483555182499984,
"elements": "['Eu', 'O', 'Sn', 'Sr', 'Ti']",
"spacegroup.number": 216
}
} |
[
[
0.02258,
0.543624,
0.498185
],
[
0.516168,
0.268857,
0.257408
],
[
0.530597,
0.81629,
0.778829
],
[
0.295868,
0.719627,
0.149987
],
[
0.985375,
0.008613,
0.99914
],
[
0.311207,
0.27053,
0.639932
],
[
0.801751,
... | [
3,
3,
3,
25,
25,
25,
25,
25,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
[
5.1163213152031695,
0,
1.609667978337682
],
[
-2.8547260831813563,
4.9944137254952965,
0.39189854029469057
],
[
0,
0,
9.66128054
]
] | {
"object": {
"material_id": "mp-760153",
"formation_energy_per_atom": -2.874868277607759,
"band_gap": 2.2314,
"pretty_formula": "Li3Mn5OF11",
"e_above_hull": 0.0538299907500006,
"elements": "['F', 'Li', 'Mn', 'O']",
"spacegroup.number": 1
}
} |
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333333333333,
0.6666666666666666,
0.354242
],
[
0.6666666666666666,
0.3333333333333333,
0.645758
],
[
0.6666666666666666,
0.3333333333333333,
... | [
38,
38,
38,
38,
31,
31,
31,
31,
32,
32,
32,
32
] | [
[
4.32415828,
0,
2.647783298304262e-16
],
[
-2.162079419085613,
3.7448307593346555,
2.647783298304262e-16
],
[
0,
0,
19.134541
]
] | {
"object": {
"material_id": "mp-1102705",
"formation_energy_per_atom": -0.5400419438888887,
"band_gap": 0,
"pretty_formula": "SrGaGe",
"e_above_hull": 0,
"elements": "['Ga', 'Ge', 'Sr']",
"spacegroup.number": 194
}
} |
[
[
0.3333333333333333,
0.6666666666666666,
0.75
],
[
0.6666666666666666,
0.3333333333333333,
0.25
],
[
0.163917,
0.327834,
0.25
],
[
0.672166,
0.836083,
0.25
],
[
0.163917,
0.836083,
0.25
],
[
0.836083,
0.672166,
0.75
],
... | [
59,
59,
71,
71,
71,
71,
71,
71
] | [
[
7.16205785,
0,
4.3854956106553373e-16
],
[
-3.581028776691381,
6.202524127099777,
4.3854956106553373e-16
],
[
0,
0,
5.625938
]
] | {
"object": {
"material_id": "mp-978088",
"formation_energy_per_atom": 0.0148983525000003,
"band_gap": 0,
"pretty_formula": "PrLu3",
"e_above_hull": 0.0148983525000003,
"elements": "['Pr', 'Lu']",
"spacegroup.number": 194
}
} |
[
[
0.3333333333333333,
0.6666666666666666,
0.743267
],
[
0.6666666666666666,
0.3333333333333333,
0.256733
],
[
0.6666666666666666,
0.3333333333333333,
0.912431
],
[
0.3333333333333333,
0.6666666666666666,
0.087569
],
[
0.3333333333333333,
0.6666... | [
13,
13,
23,
23,
24,
24,
6,
6
] | [
[
2.88110738,
0,
1.7641694654584086e-16
],
[
-1.4405530672646591,
2.4951125416471394,
1.7641694654584086e-16
],
[
0,
0,
12.870351
]
] | {
"object": {
"material_id": "mp-1228847",
"formation_energy_per_atom": -0.34325265875,
"band_gap": 0,
"pretty_formula": "AlVCrC",
"e_above_hull": 0.0013378268750052,
"elements": "['Al', 'C', 'Cr', 'V']",
"spacegroup.number": 164
}
} |
[
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.079588,
0.728665,
0.751684
],
[
0.920412,
0.271335,
0.248316
],
[
0.579588,
0.271335,
0.748316
],
[
0.420412,
0.728665,
0.251684
],
[
0.5,
0,
0.5
],
[
0,
0,
... | [
3,
3,
65,
65,
65,
65,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.761518,
0,
3.52791228846493e-16
],
[
-2.6904776134183136e-16,
4.3938833879148325,
3.0117508521547847
],
[
0,
0,
9.24108815
]
] | {
"object": {
"material_id": "mp-1210924",
"formation_energy_per_atom": -2.8656643038333334,
"band_gap": 0.0814000000000003,
"pretty_formula": "LiTb2RuO6",
"e_above_hull": 0,
"elements": "['Li', 'O', 'Ru', 'Tb']",
"spacegroup.number": 14
}
} |
[
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0.246704,
0.246704,
0.753296
],
[
0.246704,
0.753296,
0.753296
],
[
0.753296,
0.246704,
0.246704
],
[
0.246704,
0.753296,
0.246704
],
[
0.753... | [
55,
55,
52,
53,
53,
53,
53,
53,
53
] | [
[
7.388726588778825,
0,
4.265883285000001
],
[
2.4629088629262754,
6.966158233678472,
4.265883285000001
],
[
0,
0,
8.53176657
]
] | {
"object": {
"material_id": "mp-540957",
"formation_energy_per_atom": -1.073189737318008,
"band_gap": 1.5571000000000002,
"pretty_formula": "Cs2TeI6",
"e_above_hull": 0,
"elements": "['Cs', 'Te', 'I']",
"spacegroup.number": 225
}
} |
[
[
0.5,
0,
0.746923
],
[
0,
0.5,
0.253077
],
[
0,
0.5,
0.868005
],
[
0.5,
0,
0.380032
],
[
0.5,
0,
0.131995
],
[
0,
0.5,
0.619968
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0,
0
... | [
57,
57,
31,
31,
31,
31,
31,
29,
29,
29
] | [
[
4.325791,
0,
2.648783050965214e-16
],
[
-2.648783050965214e-16,
4.325791,
2.648783050965214e-16
],
[
0,
0,
10.227631
]
] | {
"object": {
"material_id": "mp-1223339",
"formation_energy_per_atom": -0.4862237887500001,
"band_gap": 0,
"pretty_formula": "La2Ga5Cu3",
"e_above_hull": 0,
"elements": "['Cu', 'Ga', 'La']",
"spacegroup.number": 115
}
} |
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333333333333,
0.6666666666666666,
0.25
],
[
0.6666666666666666,
0.3333333333333333,
0.75
]
] | [
59,
59,
59,
59
] | [
[
3.74298826,
0,
2.2919192959275606e-16
],
[
-1.8714943947721536,
3.241522766360625,
2.2919192959275606e-16
],
[
0,
0,
12.022758
]
] | {
"object": {
"material_id": "mp-38",
"formation_energy_per_atom": 0,
"band_gap": 0,
"pretty_formula": "Pr",
"e_above_hull": 0,
"elements": "['Pr']",
"spacegroup.number": 194
}
} |
[
[
0.499999,
0.5,
0.000002
],
[
0.000002,
0.500001,
0.499998
],
[
0.5,
0.999998,
0.499998
],
[
0.000001,
0,
0.5
],
[
0.999999,
0.5,
0.999999
],
[
0.5,
0.5,
0.500001
],
[
0.5,
0,
0
],
[
0.814101,
0.... | [
29,
29,
29,
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
6.18325833215241,
0,
-2.1893496232399254
],
[
-3.0974441752264847,
5.366662251003069,
-2.2003857194282186
],
[
0,
0,
6.57972609
]
] | {
"object": {
"material_id": "mvc-8337",
"formation_energy_per_atom": -1.6487104294736847,
"band_gap": 0.5026000000000002,
"pretty_formula": "Cu3(MoO3)4",
"e_above_hull": 0.0120363565413592,
"elements": "['Cu', 'Mo', 'O']",
"spacegroup.number": 148
}
} |
[
[
0.5,
0.514762,
0.757325
],
[
0,
0.014672,
0.268783
],
[
0,
0.985328,
0.731217
],
[
0.5,
0.485238,
0.242675
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.676024,
0.875576
],
[
0.5,
0.175163,
0.38... | [
24,
24,
24,
24,
24,
28,
16,
16,
16,
16,
16,
16,
16,
16
] | [
[
3.442245,
0,
2.1077671605654907e-16
],
[
-3.667759654823307e-16,
5.989906081291266,
0.11619614623087293
],
[
0,
0,
10.90594942
]
] | {
"object": {
"material_id": "mp-1226130",
"formation_energy_per_atom": -0.918501201071428,
"band_gap": 0,
"pretty_formula": "Cr5NiS8",
"e_above_hull": 0.0200058982142827,
"elements": "['Cr', 'Ni', 'S']",
"spacegroup.number": 10
}
} |
[
[
0.25,
0.012117,
0.814049
],
[
0.75,
0.987883,
0.185951
],
[
0.25,
0.512117,
0.685951
],
[
0.75,
0.487883,
0.314049
],
[
0.75,
0.860576,
0.559031
],
[
0.25,
0.139424,
0.440969
],
[
0.75,
0.360576,
0.940969
... | [
68,
68,
68,
68,
25,
25,
25,
25,
14,
14,
14,
14
] | [
[
4.059844,
0,
2.4859374798187936e-16
],
[
-4.2250265584711723e-16,
6.899992,
4.2250265584711723e-16
],
[
0,
0,
7.574846
]
] | {
"object": {
"material_id": "mp-19738",
"formation_energy_per_atom": -0.507974242643679,
"band_gap": 0,
"pretty_formula": "ErMnSi",
"e_above_hull": 0.0366543895812796,
"elements": "['Er', 'Mn', 'Si']",
"spacegroup.number": 62
}
} |
[
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.125,
0.125,
0.125
],
[
0.625,
0.125,
0.125
],
[
0.125,
0.625,
0.125
],
[
0.125,
0.125,
0.625
],
[
0.882492,
0.882492,
0.882492
],
[
0.897476,
0.367508,... | [
27,
27,
27,
27,
27,
27,
34,
34,
34,
34,
34,
34,
34,
34
] | [
[
6.033820733970822,
0,
3.4836280250000007
],
[
2.0112735779902744,
5.688740743273013,
3.4836280250000007
],
[
0,
0,
6.96725605
]
] | {
"object": {
"material_id": "mp-20456",
"formation_energy_per_atom": -0.5582958163392858,
"band_gap": 0,
"pretty_formula": "Co3Se4",
"e_above_hull": 0,
"elements": "['Co', 'Se']",
"spacegroup.number": 227
}
} |
[
[
0.589898,
0.356594,
0.900272
],
[
0.589898,
0.356594,
0.599728
],
[
0.356594,
0.589898,
0.400272
],
[
0.356594,
0.589898,
0.099729
],
[
0.324594,
0.725775,
0.75
],
[
0.725775,
0.324594,
0.25
],
[
0.986106,
0.98... | [
47,
47,
47,
47,
32,
32,
82,
82,
16,
16,
16,
16,
16,
16,
16,
16
] | [
[
6.29483693,
0,
3.8544759487395257e-16
],
[
-2.489683588896301,
5.781561000497379,
3.8544759487395257e-16
],
[
0,
0,
10.283457
]
] | {
"object": {
"material_id": "mp-861942",
"formation_energy_per_atom": -0.5534278538541666,
"band_gap": 1.7318000000000002,
"pretty_formula": "Ag2GePbS4",
"e_above_hull": 0,
"elements": "['Ag', 'Ge', 'Pb', 'S']",
"spacegroup.number": 40
}
} |
[
[
0.5,
0,
0
],
[
0,
0.5,
0.5
],
[
0.952611,
0.866533,
0.207925
],
[
0.133467,
0.047389,
0.292075
],
[
0.047389,
0.133467,
0.792075
],
[
0.866533,
0.952611,
0.707925
],
[
0.410427,
0.589573,
0.75
],
[
... | [
12,
12,
1,
1,
1,
1,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
4.990086580555539,
0,
1.4777329524451301
],
[
-1.1790926409578533,
4.84878382952669,
1.4777329524451301
],
[
0,
0,
7.65709165
]
] | {
"object": {
"material_id": "mp-24041",
"formation_energy_per_atom": -2.1141991436805565,
"band_gap": 5.5131000000000006,
"pretty_formula": "MgH2SO5",
"e_above_hull": 0,
"elements": "['H', 'Mg', 'O', 'S']",
"spacegroup.number": 15
}
} |
[
[
0.164487,
0.5,
0.664487
],
[
0.741832,
0.746071,
0.995761
],
[
0.249691,
0.253929,
0.995761
],
[
0.677328,
0,
0.677328
]
] | [
12,
45,
45,
45
] | [
[
4.23814265575895,
0,
-3.0156052732317877
],
[
-0.385415110866255,
2.65835207158818,
-4.454250530707235
],
[
0,
0,
5.20151212
]
] | {
"object": {
"material_id": "mp-865611",
"formation_energy_per_atom": -0.2641806825000001,
"band_gap": 0,
"pretty_formula": "MgRh3",
"e_above_hull": 0,
"elements": "['Mg', 'Rh']",
"spacegroup.number": 44
}
} |
[
[
0,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
]
] | [
19,
11,
11,
83
] | [
[
4.886676919645395,
0,
2.8213242350000005
],
[
1.628892306548465,
4.607203183132064,
2.8213242350000005
],
[
0,
0,
5.64264847
]
] | {
"object": {
"material_id": "mp-863707",
"formation_energy_per_atom": -0.3761525890258621,
"band_gap": 0.6817000000000002,
"pretty_formula": "KNa2Bi",
"e_above_hull": 0,
"elements": "['K', 'Na', 'Bi']",
"spacegroup.number": 225
}
} |
[
[
0.25,
0.75,
0.5
],
[
0.75,
0.25,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.550259,
0.134113,
0
],
[
0.134113,
0.550258,
0
],
[
0.865887,
0.865887,
0.416146
],
[
0.449742,
0.449742,
0.583854
... | [
40,
40,
40,
22,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
4.680403958077698,
0,
-4.395913624182746
],
[
-0.8762682131198388,
4.597644530568359,
-4.395913624182746
],
[
0,
0,
6.42107762
]
] | {
"object": {
"material_id": "mp-1207388",
"formation_energy_per_atom": -3.703486623611112,
"band_gap": 3.3336,
"pretty_formula": "Zr3TiO8",
"e_above_hull": 0.0321334135416666,
"elements": "['O', 'Ti', 'Zr']",
"spacegroup.number": 121
}
} |
[
[
0.622989,
0.377011,
0.448088
],
[
0.377011,
0.622989,
0.551912
],
[
0.622989,
0.377011,
0.051912
],
[
0.377011,
0.622989,
0.948088
],
[
0.960995,
0.039005,
0.25
],
[
0.039005,
0.960995,
0.75
],
[
0.26232,
0.737... | [
24,
24,
24,
24,
24,
24,
33,
33,
6,
6
] | [
[
5.33759638,
0,
3.2683351609537497e-16
],
[
-4.506631366761078,
2.860106438563831,
3.2683351609537497e-16
],
[
0,
0,
7.465583
]
] | {
"object": {
"material_id": "mp-1079324",
"formation_energy_per_atom": -0.0745309849999998,
"band_gap": 0,
"pretty_formula": "Cr3AsC",
"e_above_hull": 0.0619062397500016,
"elements": "['As', 'C', 'Cr']",
"spacegroup.number": 63
}
} |
[
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.771675,
0.228325,
0.228325
],
[
0.228325,
0.228325,
0.771675
],
[
0.228325,
0.771675,
0.771675
],
[
0.228325,
0.7716... | [
55,
55,
37,
66,
17,
17,
17,
17,
17,
17
] | [
[
7.083310735682399,
0,
4.089551360000001
],
[
2.3611035785608,
6.678209405936663,
4.089551360000001
],
[
0,
0,
8.17910272
]
] | {
"object": {
"material_id": "mp-1112130",
"formation_energy_per_atom": -2.504608410336207,
"band_gap": 5.0728,
"pretty_formula": "Cs2RbDyCl6",
"e_above_hull": 0.00620951375,
"elements": "['Cl', 'Cs', 'Dy', 'Rb']",
"spacegroup.number": 225
}
} |
[
[
0.3333333333333333,
0.6666666666666666,
0.060927
],
[
0.6666666666666666,
0.3333333333333333,
0.560927
],
[
0.6666666666666666,
0.3333333333333333,
0.939073
],
[
0.3333333333333333,
0.6666666666666666,
0.439073
],
[
0,
0,
0
],
[
0... | [
90,
90,
90,
90,
75,
75,
75,
75,
75,
75,
75,
75
] | [
[
5.41279031,
0,
3.314378163798655e-16
],
[
-2.7063954618036075,
4.687613736685088,
3.314378163798655e-16
],
[
0,
0,
9.429472
]
] | {
"object": {
"material_id": "mp-1659",
"formation_energy_per_atom": -0.0963737508333319,
"band_gap": 0,
"pretty_formula": "ThRe2",
"e_above_hull": 0,
"elements": "['Th', 'Re']",
"spacegroup.number": 194
}
} |
[
[
0.625,
0.375,
0.25
],
[
0.875,
0.125,
0.75
],
[
0.375,
0.25,
0.625
],
[
0.125,
0.75,
0.875
],
[
0.25,
0.625,
0.375
],
[
0.75,
0.875,
0.125
],
[
0.184897,
0.184897,
0.184897
],
[
0.315103,
0.5,
... | [
40,
40,
40,
40,
40,
40,
51,
51,
51,
51,
51,
51,
51,
51,
78,
78,
78,
78,
78,
78
] | [
[
7.748888945680042,
0,
-2.7396459593926634
],
[
-3.8744444715516653,
6.710734678807164,
-2.7396459593926634
],
[
0,
0,
8.21893788
]
] | {
"object": {
"material_id": "mp-1207448",
"formation_energy_per_atom": -0.8754414075,
"band_gap": 0.7934000000000001,
"pretty_formula": "Zr3Sb4Pt3",
"e_above_hull": 0,
"elements": "['Pt', 'Sb', 'Zr']",
"spacegroup.number": 220
}
} |
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.10498,
0.10498,
0.10498
],
[
0.89502,
0.89502,
0.89502
]
] | [
3,
29,
9,
9
] | [
[
2.86628738070082,
0,
5.39815395773344
],
[
1.3442703862816872,
2.531509525427635,
5.39815395773344
],
[
0,
0,
6.11192922
]
] | {
"object": {
"material_id": "mp-753098",
"formation_energy_per_atom": -2.256575459583333,
"band_gap": 1.8469,
"pretty_formula": "LiCuF2",
"e_above_hull": 0.0062492500000006,
"elements": "['Li', 'Cu', 'F']",
"spacegroup.number": 166
}
} |
[
[
0.98522,
0.058045,
0.25
],
[
0.48522,
0.441955,
0.75
],
[
0.51478,
0.558045,
0.25
],
[
0.01478,
0.941955,
0.75
],
[
0.5,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.... | [
58,
58,
58,
58,
21,
21,
21,
21,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.636492,
0,
3.4513559431098313e-16
],
[
-3.5745364290786683e-16,
5.837661,
3.5745364290786683e-16
],
[
0,
0,
8.067003
]
] | {
"object": {
"material_id": "mp-777413",
"formation_energy_per_atom": -3.855780949999999,
"band_gap": 0,
"pretty_formula": "CeScO3",
"e_above_hull": 0.013483153500001,
"elements": "['Ce', 'Sc', 'O']",
"spacegroup.number": 62
}
} |
[
[
0.25,
0.791747,
0.888266
],
[
0.25,
0.392919,
0.813232
],
[
0.75,
0.208253,
0.111734
],
[
0.25,
0.286201,
0.39748
],
[
0.75,
0.607081,
0.186768
],
[
0.75,
0.713799,
0.60252
],
[
0.25,
0.465249,
0.041429
]... | [
57,
57,
57,
57,
57,
57,
5,
5,
6,
6,
17,
17,
17,
17,
17,
17
] | [
[
3.772728,
0,
2.310129634626798e-16
],
[
-5.023718343632702e-16,
8.204354671290384,
1.570558213903467
],
[
0,
0,
11.37175295
]
] | {
"object": {
"material_id": "mp-571135",
"formation_energy_per_atom": -1.680244903645833,
"band_gap": 0,
"pretty_formula": "La3BCCl3",
"e_above_hull": 0.0102997608522734,
"elements": "['B', 'C', 'Cl', 'La']",
"spacegroup.number": 11
}
} |
[
[
0.350203,
0.350203,
0.027765
],
[
0.649797,
0.649797,
0.972235
],
[
0.5,
0.5,
0.5
],
[
0.810703,
0.810703,
0.374606
],
[
0.189297,
0.189297,
0.625394
],
[
0.914556,
0.914556,
0.694564
],
[
0.085444,
0.085444,
... | [
56,
56,
38,
39,
39,
29,
29,
78,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
6.704216061374905,
0,
1.6688328852281065
],
[
4.207980982837444,
5.219138726425622,
1.6688328852281065
],
[
0,
0,
7.47004064
]
] | {
"object": {
"material_id": "mp-1214627",
"formation_energy_per_atom": -2.5391308466666667,
"band_gap": 0.5335000000000001,
"pretty_formula": "Ba2SrY2Cu2PtO10",
"e_above_hull": 0.0057425476562498,
"elements": "['Ba', 'Cu', 'O', 'Pt', 'Sr', 'Y']",
"spacegroup.number": 12
}
} |
[
[
0.3333333333333333,
0.6666666666666666,
0.25
],
[
0.6666666666666666,
0.3333333333333333,
0.75
]
] | [
38,
38
] | [
[
4.25138799,
0,
2.6032243469434994e-16
],
[
-2.1256939866462385,
3.681810005507109,
2.6032243469434994e-16
],
[
0,
0,
7.055649
]
] | {
"object": {
"material_id": "mp-139",
"formation_energy_per_atom": 0.0055935533333333,
"band_gap": 0,
"pretty_formula": "Sr",
"e_above_hull": 0.0055935533333333,
"elements": "['Sr']",
"spacegroup.number": 194
}
} |
[
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0.625121,
0.625121,
0.124636
],
[
0.625121,
0.124636,
0.625121
],
[
0.124636,
0.625121,
0.625121
],
[
0.625121,
0.625121,
0.625121
]
] | [
57,
71,
13,
13,
13,
13
] | [
[
4.881891843501102,
0,
2.8185615700000004
],
[
1.6272972811670343,
4.602691770078566,
2.8185615700000004
],
[
0,
0,
5.63712314
]
] | {
"object": {
"material_id": "mp-1222788",
"formation_energy_per_atom": -0.4522091574999998,
"band_gap": 0,
"pretty_formula": "LaLuAl4",
"e_above_hull": 0.0394610500000007,
"elements": "['Al', 'La', 'Lu']",
"spacegroup.number": 216
}
} |
[
[
0.018492,
0.018492,
0.731791
],
[
0.981508,
0.981508,
0.268209
],
[
0.650035,
0.650035,
0.94423
],
[
0.349965,
0.349965,
0.05577
],
[
0.664784,
0.664784,
0.399964
],
[
0.335216,
0.335216,
0.600036
]
] | [
12,
12,
79,
79,
79,
79
] | [
[
5.02109352798206,
0,
1.8607987264124708
],
[
4.077076590059541,
2.930670007955826,
1.8607987264124708
],
[
0,
0,
7.39800291
]
] | {
"object": {
"material_id": "mp-1185854",
"formation_energy_per_atom": -0.4514577549999998,
"band_gap": 0,
"pretty_formula": "MgAu2",
"e_above_hull": 0.0214892512499997,
"elements": "['Au', 'Mg']",
"spacegroup.number": 12
}
} |
[
[
0.926764,
0.073805,
0.502044
],
[
0.073805,
0.926764,
0.002044
],
[
0.37261,
0.512726,
0.694723
],
[
0.512726,
0.37261,
0.194723
],
[
0.850684,
0.490081,
0.774422
],
[
0.490081,
0.850684,
0.274422
],
[
0.595447,
... | [
57,
57,
27,
27,
6,
6,
6,
6
] | [
[
3.8256076826369285,
0,
0.5845234422830882
],
[
-0.09092443447808679,
3.8245270150262414,
0.5845234422830882
],
[
0,
0,
7.43830709
]
] | {
"object": {
"material_id": "mp-1078624",
"formation_energy_per_atom": -0.28546755125,
"band_gap": 0.0150000000000005,
"pretty_formula": "LaCoC2",
"e_above_hull": 0,
"elements": "['C', 'Co', 'La']",
"spacegroup.number": 9
}
} |
[
[
0.125,
0.125,
0.125
],
[
0.625,
0.125,
0.125
],
[
0.125,
0.625,
0.125
],
[
0.125,
0.125,
0.625
],
[
0.625,
0.625,
0.125
],
[
0.625,
0.625,
0.625
],
[
0.625,
0.125,
0.625
],
[
0.125,
0.625,
0... | [
47,
47,
47,
47,
79,
79,
79,
79,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
6.309797395804972,
0,
3.642963225000001
],
[
2.1032657986016576,
5.948934035315885,
3.642963225000001
],
[
0,
0,
7.28592645
]
] | {
"object": {
"material_id": "mp-776165",
"formation_energy_per_atom": -0.3589202693333334,
"band_gap": 0.2565000000000004,
"pretty_formula": "AgAuO3",
"e_above_hull": 0.0594244018333354,
"elements": "['Ag', 'Au', 'O']",
"spacegroup.number": 227
}
} |
[
[
0.3333333333333333,
0.6666666666666666,
0.25
],
[
0.6666666666666666,
0.3333333333333333,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.3333333333333333,
0.6666666666666666,
0.910818
],
[
0.6666666666666666,
0.3333333333333333,
... | [
55,
55,
71,
71,
16,
16,
16,
16
] | [
[
4.03038269,
0,
2.4678976303236994e-16
],
[
-2.015192038869796,
3.4904133959070562,
2.4678976303236994e-16
],
[
0,
0,
16.057924
]
] | {
"object": {
"material_id": "mp-1087532",
"formation_energy_per_atom": -2.0539120835452582,
"band_gap": 2.3035,
"pretty_formula": "CsLuS2",
"e_above_hull": 0,
"elements": "['Cs', 'Lu', 'S']",
"spacegroup.number": 194
}
} |
[
[
0,
0.5,
0.750293
],
[
0.5,
0.249707,
0
],
[
0.750293,
0,
0.5
],
[
0,
0.5,
0.249707
],
[
0.5,
0.750293,
0
],
[
0.249707,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
41,
41,
41,
41,
41,
41,
13,
51
] | [
[
5.264287,
0,
3.2234461121715113e-16
],
[
-3.2234461121715113e-16,
5.264287,
3.2234461121715113e-16
],
[
0,
0,
5.264287
]
] | {
"object": {
"material_id": "mp-1220337",
"formation_energy_per_atom": -0.2344673274999991,
"band_gap": 0,
"pretty_formula": "Nb6AlSb",
"e_above_hull": 0.0381684970000009,
"elements": "['Al', 'Nb', 'Sb']",
"spacegroup.number": 200
}
} |
[
[
0.75,
0.25,
0.5
],
[
0,
0,
0
],
[
0.25,
0.75,
0.5
],
[
0.5,
0.5,
0
],
[
0.17281,
0.275204,
0.608219
],
[
0.666985,
0.564592,
0.391781
],
[
0.314592,
0.42281,
0.397606
],
[
0.025204,
0.916985,
... | [
63,
63,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
4.801980922559039,
0,
-4.899688475932567
],
[
-0.8006364848750742,
4.73476525286184,
-4.899688475932567
],
[
0,
0,
6.86046412
]
] | {
"object": {
"material_id": "mp-1095395",
"formation_energy_per_atom": -2.7988331400000006,
"band_gap": 0,
"pretty_formula": "EuVO4",
"e_above_hull": 0.0259247066666663,
"elements": "['Eu', 'O', 'V']",
"spacegroup.number": 88
}
} |
[
[
0.687989,
0.325215,
0.258702
],
[
0.325215,
0.687989,
0.758702
],
[
0.300722,
0.080829,
0.119449
],
[
0.080829,
0.300722,
0.619449
],
[
0.717355,
0.91355,
0.886346
],
[
0.91355,
0.717355,
0.386346
],
[
0.969372,
... | [
56,
56,
26,
26,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
[
6.971437022827639,
0,
2.61597293199199
],
[
-0.4815431725831849,
6.95478614597102,
2.61597293199199
],
[
0,
0,
5.73360059
]
] | {
"object": {
"material_id": "mp-556590",
"formation_energy_per_atom": -2.8621609892500004,
"band_gap": 0.1184,
"pretty_formula": "BaFeCuF7",
"e_above_hull": 0.0238346587499984,
"elements": "['Ba', 'Cu', 'F', 'Fe']",
"spacegroup.number": 9
}
} |
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0,
0.281341,
0.25
],
[
0.718659,
0.718659,
0.25
],
[
0,
0.718659,
0.75
],
[
0.281341,
0.281341,
0.75
],
[
0.718659,
0,
0.75
],
[
0.281341,
0,
0.25
]
] | [
42,
42,
35,
35,
35,
35,
35,
35
] | [
[
7.52590036,
0,
4.608284893287956e-16
],
[
-3.7629505383249167,
6.517620691231452,
4.608284893287956e-16
],
[
0,
0,
6.047067
]
] | {
"object": {
"material_id": "mp-1205355",
"formation_energy_per_atom": -0.9673784506250004,
"band_gap": 0,
"pretty_formula": "MoBr3",
"e_above_hull": 0.0109114087500001,
"elements": "['Br', 'Mo']",
"spacegroup.number": 193
}
} |
[
[
0,
0,
0.5
],
[
0.292916,
0.292916,
0.273106
],
[
0,
0.707084,
0.273106
],
[
0.707084,
0,
0.273106
],
[
0,
0.292916,
0.726894
],
[
0.292916,
0,
0.726894
],
[
0.707084,
0.707084,
0.726894
]
] | [
42,
17,
17,
17,
17,
17,
17
] | [
[
6.44610056,
0,
3.9470982088929803e-16
],
[
-3.2230508382897898,
5.582486517980298,
3.9470982088929803e-16
],
[
0,
0,
5.855089
]
] | {
"object": {
"material_id": "mp-1221436",
"formation_energy_per_atom": -1.2539298714285714,
"band_gap": 1.1308,
"pretty_formula": "MoCl6",
"e_above_hull": 0.0002599619047618,
"elements": "['Cl', 'Mo']",
"spacegroup.number": 162
}
} |
[
[
0,
0,
0.733231
],
[
0,
0,
0.260662
],
[
0.3333333333333333,
0.6666666666666666,
0.48616
],
[
0.3333333333333333,
0.6666666666666666,
0.030599
],
[
0.6666666666666666,
0.3333333333333333,
0.961293
],
[
0.6666666666666666,
0.333... | [
58,
58,
31,
31,
31,
29
] | [
[
4.46063146,
0,
2.7313490198324924e-16
],
[
-2.2303151852268175,
3.863020475804962,
2.7313490198324924e-16
],
[
0,
0,
7.354752
]
] | {
"object": {
"material_id": "mp-1226999",
"formation_energy_per_atom": -0.4879192104166663,
"band_gap": 0,
"pretty_formula": "Ce2Ga3Cu",
"e_above_hull": 0,
"elements": "['Ce', 'Cu', 'Ga']",
"spacegroup.number": 156
}
} |
[
[
0.186874,
0.686874,
0
],
[
0.686874,
0.813126,
0
],
[
0.313126,
0.186874,
0
],
[
0.813126,
0.313126,
0
],
[
0.323861,
0.461386,
0.5
],
[
0.676139,
0.538614,
0.5
],
[
0.538614,
0.323861,
0.5
],
[
0.4... | [
58,
58,
58,
58,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | [
[
7.173774,
0,
4.3926696834532524e-16
],
[
-4.3926696834532524e-16,
7.173774,
4.3926696834532524e-16
],
[
0,
0,
4.074631
]
] | {
"object": {
"material_id": "mp-1974",
"formation_energy_per_atom": -0.6277463433333338,
"band_gap": 0,
"pretty_formula": "CeB4",
"e_above_hull": 0,
"elements": "['B', 'Ce']",
"spacegroup.number": 127
}
} |
[
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.625,
0.125,
0.125
],
[
0.125,
0.625,
0.125
],
[
0.125,
0.125,
0.625
],
[
0.125,
0.125,
0.125
],
[
0.806687,
0.193313,
0.193313
],
[
0.193313,
0.806687,... | [
55,
55,
52,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
6.46031609240483,
0,
3.729865235000001
],
[
2.153438697468277,
6.090844423397378,
3.729865235000001
],
[
0,
0,
7.45973047
]
] | {
"object": {
"material_id": "mp-1189034",
"formation_energy_per_atom": -1.6455303797701148,
"band_gap": 0,
"pretty_formula": "Cs(TeO3)2",
"e_above_hull": 0.0012783877777771,
"elements": "['Cs', 'O', 'Te']",
"spacegroup.number": 227
}
} |
[
[
0.25,
0.079808,
0.85795
],
[
0.75,
0.920192,
0.14205
],
[
0.25,
0.579808,
0.64205
],
[
0.75,
0.420192,
0.35795
],
[
0.75,
0.078998,
0.601204
],
[
0.75,
0.578998,
0.898796
],
[
0.25,
0.921002,
0.398796
],
... | [
92,
92,
92,
92,
42,
42,
42,
42,
6,
6,
6,
6,
6,
6,
6,
6
] | [
[
3.222899,
0,
1.9734564721626028e-16
],
[
-3.450365816172721e-16,
5.634875,
3.450365816172721e-16
],
[
0,
0,
11.085851
]
] | {
"object": {
"material_id": "mp-3991",
"formation_energy_per_atom": -0.3010100275000003,
"band_gap": 0,
"pretty_formula": "UMoC2",
"e_above_hull": 0,
"elements": "['C', 'Mo', 'U']",
"spacegroup.number": 62
}
} |
[
[
0.5,
0.5,
0.685467
],
[
0,
0,
0.971014
],
[
0.5,
0,
0.198493
],
[
0,
0.5,
0.198493
],
[
0,
0,
0.554733
]
] | [
62,
14,
78,
78,
78
] | [
[
4.095364,
0,
2.5076872069716506e-16
],
[
-2.5076872069716506e-16,
4.095364,
2.5076872069716506e-16
],
[
0,
0,
5.509744
]
] | {
"object": {
"material_id": "mp-1207210",
"formation_energy_per_atom": -1.0657395129999991,
"band_gap": 0,
"pretty_formula": "SmSiPt3",
"e_above_hull": 0,
"elements": "['Pt', 'Si', 'Sm']",
"spacegroup.number": 99
}
} |
[
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.5
],
[
0.003644,
0.625,
0.878644
],
[
0.875,
0.996356,
0.621356
],
[
0.746356,
0.125,
0.121356
],
[
0.375,
0.253644,
0.378644
],
[
0.122023,
0.372485,
0.104829
],
[
0.... | [
70,
70,
64,
64,
64,
64,
16,
16,
16,
16,
16,
16,
16,
16
] | [
[
6.845251663898559,
0,
-2.4357653593220725
],
[
-3.407951607171994,
5.936609822556964,
-2.4357653593220725
],
[
0,
0,
7.26570184
]
] | {
"object": {
"material_id": "mp-675856",
"formation_energy_per_atom": -2.410715953214286,
"band_gap": 1.4243,
"pretty_formula": "Yb(GdS2)2",
"e_above_hull": 0.004193788928573,
"elements": "['Gd', 'S', 'Yb']",
"spacegroup.number": 122
}
} |
[
[
0.256779,
0.743221,
0.75
],
[
0.743221,
0.256779,
0.25
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.459862,
0.540138,
0.25
],
[
0.540138,
0.459862,
0.75
],
[
0.056691,
0.943309,
0.25
],
[
0.623702,
0.3762... | [
55,
55,
57,
57,
30,
30,
52,
52,
52,
52,
52,
52
] | [
[
8.88004605,
0,
5.437459985706799e-16
],
[
-7.689005482584279,
4.442343136106159,
5.437459985706799e-16
],
[
0,
0,
12.265881
]
] | {
"object": {
"material_id": "mp-510460",
"formation_energy_per_atom": -1.3685269171551724,
"band_gap": 1.7898999999999998,
"pretty_formula": "CsLaZnTe3",
"e_above_hull": 0,
"elements": "['Cs', 'La', 'Te', 'Zn']",
"spacegroup.number": 63
}
} |
[
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.914933,
0.914933,
0
],
[
0.085067,
0.085067,
0
],
[
0.25,
0.75,
0.5
],
[
0.75,
0.25,
0.5
],
[
0.659316,
0.659316,
0
],
[
0.340684,
0.340684,
0
],
[
... | [
56,
56,
56,
56,
56,
56,
56,
56,
51,
51,
51,
51,
1,
1,
8
] | [
[
5.213716782503982,
0,
-18.619926097674934
],
[
-0.09837414891045752,
5.212788621744586,
-18.619926097674934
],
[
0,
0,
19.33609295
]
] | {
"object": {
"material_id": "mp-1104424",
"formation_energy_per_atom": -1.2746879216666664,
"band_gap": 0.6541999999999999,
"pretty_formula": "Ba8Sb4H2O",
"e_above_hull": 0,
"elements": "['Ba', 'H', 'O', 'Sb']",
"spacegroup.number": 139
}
} |
[
[
0.138129,
0.86187,
0.25
],
[
0.861871,
0.138129,
0.75
],
[
0.413362,
0.586638,
0.25
],
[
0.586638,
0.413362,
0.75
]
] | [
68,
68,
32,
32
] | [
[
5.73242303,
0,
3.5100967575240357e-16
],
[
-4.157018623644091,
3.9471343982122735,
3.5100967575240357e-16
],
[
0,
0,
3.930884
]
] | {
"object": {
"material_id": "mp-2264",
"formation_energy_per_atom": -0.8526977425000002,
"band_gap": 0,
"pretty_formula": "ErGe",
"e_above_hull": 0,
"elements": "['Er', 'Ge']",
"spacegroup.number": 63
}
} |
[
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0.625,
0.625,
0.125
],
[
0.625,
0.125,
0.625
],
[
0.125,
0.625,
0.625
],
[
0.625,
0.625,
0.625
]
] | [
68,
68,
28,
28,
28,
28
] | [
[
4.356320754003025,
0,
2.5151229600000002
],
[
1.4521069180010084,
4.107178594905643,
2.5151229600000002
],
[
0,
0,
5.03024592
]
] | {
"object": {
"material_id": "mp-1939",
"formation_energy_per_atom": -0.4802498100000001,
"band_gap": 0,
"pretty_formula": "ErNi2",
"e_above_hull": 0,
"elements": "['Er', 'Ni']",
"spacegroup.number": 227
}
} |
[
[
0.210727,
0.960727,
0.25
],
[
0.789273,
0.039273,
0.75
],
[
0.217796,
0.664268,
0.553528
],
[
0.782204,
0.335732,
0.446472
],
[
0.38926,
0.335732,
0.053528
],
[
0.61074,
0.664268,
0.946472
]
] | [
56,
56,
47,
47,
47,
47
] | [
[
6.344012271405747,
0,
-1.1556162922432411
],
[
-1.6583469024855064,
4.3513317083143255,
-4.460688134120091
],
[
0,
0,
6.44840606
]
] | {
"object": {
"material_id": "mp-1077322",
"formation_energy_per_atom": -0.2870289361111109,
"band_gap": 0,
"pretty_formula": "BaAg2",
"e_above_hull": 0.0080863983333339,
"elements": "['Ag', 'Ba']",
"spacegroup.number": 74
}
} |
[
[
0.25,
0.03779,
0.175584
],
[
0.75,
0.96221,
0.824416
],
[
0.25,
0.53779,
0.324416
],
[
0.75,
0.46221,
0.675584
],
[
0.75,
0.356083,
0.059221
],
[
0.25,
0.643917,
0.940779
],
[
0.75,
0.856083,
0.440779
],
... | [
71,
71,
71,
71,
49,
49,
49,
49,
45,
45,
45,
45
] | [
[
4.214648,
0,
2.5807275913663973e-16
],
[
-4.24031137517133e-16,
6.924954,
4.24031137517133e-16
],
[
0,
0,
8.539504
]
] | {
"object": {
"material_id": "mp-11101",
"formation_energy_per_atom": -0.7498014958333327,
"band_gap": 0,
"pretty_formula": "LuInRh",
"e_above_hull": 0,
"elements": "['In', 'Lu', 'Rh']",
"spacegroup.number": 62
}
} |
[
[
0,
0,
0
],
[
0.132549,
0.867451,
0.5
],
[
0.5,
0.132549,
0.867451
],
[
0.867451,
0.5,
0.132549
],
[
0.5,
0.867451,
0.132549
],
[
0.132549,
0.5,
0.867451
],
[
0.867451,
0.132549,
0.5
],
[
0.543754,
... | [
66,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
5,
5,
5,
5,
5,
5
] | [
[
5.775062928675403,
0,
-1.4386785262160993
],
[
-1.841050317187366,
5.47374511278569,
-1.4386785262160993
],
[
0,
0,
5.95156696
]
] | {
"object": {
"material_id": "mp-1106057",
"formation_energy_per_atom": -0.348855028684209,
"band_gap": 0,
"pretty_formula": "Dy(Co2B)6",
"e_above_hull": 0,
"elements": "['B', 'Co', 'Dy']",
"spacegroup.number": 166
}
} |
[
[
0.740682,
0.342451,
0.176185
],
[
0.259318,
0.657549,
0.823815
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.834927,
0.941777,
0.388369
],
[
0.165073,
0.058223,
0.611631
],
[
0.017091,
0.738772,
0.227046
],
... | [
19,
19,
24,
24,
24,
24,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
[
3.4865056010362854,
0,
0.5793444634124066
],
[
1.2961410432414773,
9.275028161737865,
2.9803989738859755
],
[
0,
0,
10.78059954
]
] | {
"object": {
"material_id": "mp-1189266",
"formation_energy_per_atom": -1.117496561513888,
"band_gap": 0.4891000000000005,
"pretty_formula": "KCr3S5",
"e_above_hull": 0,
"elements": "['Cr', 'K', 'S']",
"spacegroup.number": 12
}
} |
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.745526,
0.254474,
0.25
],
[
0.254474,
0.745526,
0.75
],
[
0.535702,
0.464298,
0.75
],
[
0.464298,
0.535702,
0.25
],
[
0.620828,
0.379172,
0.552383
],
[
0.379172,
0.... | [
40,
40,
81,
81,
29,
29,
16,
16,
16,
16,
16,
16
] | [
[
7.43763867,
0,
4.554240195215039e-16
],
[
-6.496779245535192,
3.6208187499877087,
4.554240195215039e-16
],
[
0,
0,
9.825926
]
] | {
"object": {
"material_id": "mp-7049",
"formation_energy_per_atom": -1.2337034754513887,
"band_gap": 0.6078000000000001,
"pretty_formula": "ZrTlCuS3",
"e_above_hull": 0,
"elements": "['Cu', 'S', 'Tl', 'Zr']",
"spacegroup.number": 63
}
} |
[
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.136683,
0.636683,
0.5
],
[
0.636683,
0.863317,
0.5
],
[
0.863317,
0.363317,
0.5
],
[
0.363317,
0.136683,
0.5
],
[
0.83815,
0.66185,
0.5
],
[
0.33815,
0.83815,
... | [
67,
67,
5,
5,
5,
5,
6,
6,
6,
6
] | [
[
5.347331,
0,
3.2742958965657074e-16
],
[
-3.2742958965657074e-16,
5.347331,
3.2742958965657074e-16
],
[
0,
0,
3.53732
]
] | {
"object": {
"material_id": "mp-20410",
"formation_energy_per_atom": -0.4443175826666646,
"band_gap": 0,
"pretty_formula": "Ho(BC)2",
"e_above_hull": 0,
"elements": "['B', 'C', 'Ho']",
"spacegroup.number": 127
}
} |
[
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
]
] | [
32,
79,
79,
79
] | [
[
4.079500245675683,
0,
2.3553005650000003
],
[
1.3598334152252278,
3.8461897167592825,
2.3553005650000003
],
[
0,
0,
4.71060113
]
] | {
"object": {
"material_id": "mp-1184584",
"formation_energy_per_atom": 0.0625403312500001,
"band_gap": 0,
"pretty_formula": "GeAu3",
"e_above_hull": 0.0625403312500001,
"elements": "['Au', 'Ge']",
"spacegroup.number": 225
}
} |
[
[
0,
0.5,
0.166667
],
[
0.5,
0.5,
0.833333
],
[
0.5,
0,
0.5
],
[
0.835877,
0.671753,
0.5
],
[
0.164123,
0.835877,
0.833333
],
[
0.671753,
0.835877,
0.166667
],
[
0.164123,
0.328247,
0.5
],
[
0.835877,... | [
41,
41,
41,
32,
32,
32,
32,
32,
32
] | [
[
5.01331959,
0,
3.0697728944981104e-16
],
[
-2.5066593820191594,
4.34166236066476,
3.0697728944981104e-16
],
[
0,
0,
6.841712
]
] | {
"object": {
"material_id": "mp-363",
"formation_energy_per_atom": -0.3433592355555556,
"band_gap": 0,
"pretty_formula": "NbGe2",
"e_above_hull": 0,
"elements": "['Nb', 'Ge']",
"spacegroup.number": 180
}
} |
[
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.744908,
0.255092,
0.255092
],
[
0.255092,
0.255092,
0.744908
],
[
0.255092,
0.744908,
0.744908
],
[
0.255092,
0.7449... | [
55,
55,
3,
58,
53,
53,
53,
53,
53,
53
] | [
[
7.50961871219979,
0,
4.335680385000001
],
[
2.5032062373999304,
7.080136420695813,
4.335680385000001
],
[
0,
0,
8.67136077
]
] | {
"object": {
"material_id": "mp-1112680",
"formation_energy_per_atom": -1.6639958994195403,
"band_gap": 0.4243000000000001,
"pretty_formula": "Cs2LiCeI6",
"e_above_hull": 0,
"elements": "['Ce', 'Cs', 'I', 'Li']",
"spacegroup.number": 225
}
} |
[
[
0.022209,
0.167462,
0.250564
],
[
0.522209,
0.832538,
0.249436
],
[
0.022209,
0.167462,
0.749436
],
[
0.522209,
0.832538,
0.750564
],
[
0.526115,
0.349859,
0
],
[
0.026115,
0.650141,
0.5
],
[
0.017951,
0.673644... | [
29,
29,
29,
29,
80,
80,
32,
32,
16,
16,
16,
16,
16,
16,
16,
16
] | [
[
6.36543,
0,
3.8977017373482684e-16
],
[
-4.0318434244928737e-16,
6.5845,
4.0318434244928737e-16
],
[
0,
0,
7.799343
]
] | {
"object": {
"material_id": "mp-557574",
"formation_energy_per_atom": -0.5309974159374997,
"band_gap": 0.0420000000000002,
"pretty_formula": "Cu2HgGeS4",
"e_above_hull": 0.0036740081250004,
"elements": "['Cu', 'Ge', 'Hg', 'S']",
"spacegroup.number": 31
}
} |
[
[
0,
0.083981,
0.148877
],
[
0.5,
0.916019,
0.351123
],
[
0.5,
0.916019,
0.648877
],
[
0,
0.083981,
0.851123
],
[
0,
0.984881,
0
],
[
0,
0.336942,
0.139837
],
[
0.5,
0.008645,
0.1816
],
[
0,
0.991... | [
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
3.634684,
0,
2.225602063256049e-16
],
[
-3.8728836576401477e-16,
6.324899,
3.8728836576401477e-16
],
[
0,
0,
11.419331
]
] | {
"object": {
"material_id": "mp-754670",
"formation_energy_per_atom": -2.279899547142857,
"band_gap": 2.4738,
"pretty_formula": "V2O5",
"e_above_hull": 0.0091222699999971,
"elements": "['O', 'V']",
"spacegroup.number": 59
}
} |
[
[
0.75,
0.549429,
0.805164
],
[
0.25,
0.450571,
0.194836
],
[
0.25,
0.822243,
0.000239
],
[
0.75,
0.943007,
0.666214
],
[
0.25,
0.056993,
0.333786
],
[
0.75,
0.660888,
0.412148
],
[
0.25,
0.339112,
0.587852
... | [
57,
57,
68,
68,
68,
68,
68,
68,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
[
3.997742,
0,
2.447910972058469e-16
],
[
-6.418577880995008e-16,
10.482333168165502,
3.563056477324268
],
[
0,
0,
11.32970602
]
] | {
"object": {
"material_id": "mp-973441",
"formation_energy_per_atom": -2.4215367153750003,
"band_gap": 1.0602999999999998,
"pretty_formula": "La(ErS2)3",
"e_above_hull": 0,
"elements": "['Er', 'La', 'S']",
"spacegroup.number": 11
}
} |
[
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.768467,
0.231533,
0.231533
],
[
0.231533,
0.231533,
0.768467
],
[
0.231533,
0.768467,
0.768467
],
[
0.231533,
0.7684... | [
19,
19,
49,
49,
17,
17,
17,
17,
17,
17
] | [
[
6.763493113947899,
0,
3.9049045700000007
],
[
2.2544977046493,
6.376682460508103,
3.9049045700000007
],
[
0,
0,
7.80980914
]
] | {
"object": {
"material_id": "mp-1112170",
"formation_energy_per_atom": -1.7284965345999996,
"band_gap": 1.6214,
"pretty_formula": "KInCl3",
"e_above_hull": 0.0538268714666654,
"elements": "['Cl', 'In', 'K']",
"spacegroup.number": 225
}
} |
[
[
0.5,
0.5,
0.842513
],
[
0,
0,
0.166988
],
[
0,
0,
0.64219
],
[
0.5,
0.5,
0.339643
],
[
0,
0.5,
0.004333
],
[
0.5,
0,
0.004333
]
] | [
83,
83,
35,
17,
8,
8
] | [
[
3.947433,
0,
2.4171055941493173e-16
],
[
-2.4171055941493173e-16,
3.947433,
2.4171055941493173e-16
],
[
0,
0,
7.848782
]
] | {
"object": {
"material_id": "mp-1227332",
"formation_energy_per_atom": -1.6160416079166662,
"band_gap": 2.3954000000000004,
"pretty_formula": "Bi2BrClO2",
"e_above_hull": 0.0095671525000007,
"elements": "['Bi', 'Br', 'Cl', 'O']",
"spacegroup.number": 99
}
} |
[
[
0.859507,
0.859507,
0.859507
],
[
0.140493,
0.140493,
0.140493
],
[
0.656417,
0.656417,
0.656417
],
[
0.343583,
0.343583,
0.343583
],
[
0.703703,
0.054561,
0.467915
],
[
0.467915,
0.703703,
0.054561
],
[
0.054561,
... | [
37,
37,
38,
38,
17,
17,
17,
17,
17,
17
] | [
[
6.887525702693472,
0,
4.959281627847989
],
[
2.5402318325043183,
6.4019709888748295,
4.959281627847989
],
[
0,
0,
8.48719593
]
] | {
"object": {
"material_id": "mp-998755",
"formation_energy_per_atom": -2.6408690758333333,
"band_gap": 5.3613,
"pretty_formula": "RbSrCl3",
"e_above_hull": 0.0005934252499999,
"elements": "['Cl', 'Rb', 'Sr']",
"spacegroup.number": 148
}
} |
[
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
66,
66,
46,
44
] | [
[
4.234815042923224,
0,
2.4449716050000005
],
[
1.4116050143077417,
3.9926219118957498,
2.4449716050000005
],
[
0,
0,
4.88994321
]
] | {
"object": {
"material_id": "mp-865216",
"formation_energy_per_atom": -0.65109893125,
"band_gap": 0,
"pretty_formula": "Dy2PdRu",
"e_above_hull": 0,
"elements": "['Dy', 'Pd', 'Ru']",
"spacegroup.number": 225
}
} |
[
[
0.178046,
0.496463,
0.996575
],
[
0.675914,
0.23876,
0.251838
],
[
0.821954,
0.496463,
0.496575
],
[
0.324086,
0.23876,
0.751838
],
[
0.812928,
0.999472,
0.002041
],
[
0.187072,
0.999472,
0.502041
],
[
0.314329,
... | [
11,
11,
11,
11,
30,
30,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.680003,
0,
3.477998746548682e-16
],
[
-2.6513048500764425e-16,
4.329909410488614,
3.273029735217531
],
[
0,
0,
9.02700105
]
] | {
"object": {
"material_id": "mp-6402",
"formation_energy_per_atom": -2.0727481178879312,
"band_gap": 2.6364,
"pretty_formula": "Na2ZnGeO4",
"e_above_hull": 0,
"elements": "['Ge', 'Na', 'O', 'Zn']",
"spacegroup.number": 7
}
} |
[
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.125,
0.125,
0.625
],
[
0.125,
0.625,
0.125
],
[
0.125,
0.125,
0.125
],
[
0.625,
0.125,
0.125
]
] | [
66,
66,
45,
45,
45,
45
] | [
[
4.62853867505916,
0,
2.6722880500000006
],
[
1.5428462250197204,
4.36382811215804,
2.6722880500000006
],
[
0,
0,
5.3445761
]
] | {
"object": {
"material_id": "mp-1388",
"formation_energy_per_atom": -0.7451182566666669,
"band_gap": 0,
"pretty_formula": "DyRh2",
"e_above_hull": 0,
"elements": "['Dy', 'Rh']",
"spacegroup.number": 227
}
} |
[
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.799039,
0.799039,
0.25
],
[
0.200961,
0.200961,
0.75
]
] | [
53,
53,
35,
35
] | [
[
5.00867527,
0,
3.066929068687003e-16
],
[
-2.083442637866526,
4.554788110881707,
3.066929068687003e-16
],
[
0,
0,
8.81636
]
] | {
"object": {
"material_id": "mp-27639",
"formation_energy_per_atom": -0.3538890662499998,
"band_gap": 1.4375,
"pretty_formula": "IBr",
"e_above_hull": 0,
"elements": "['I', 'Br']",
"spacegroup.number": 63
}
} |
[
[
0.41173,
0.41173,
0.5
],
[
0,
0.58827,
0.5
],
[
0.58827,
0,
0.5
],
[
0.755208,
0.755208,
0
],
[
0.244792,
0,
0
],
[
0,
0.244792,
0
],
[
0.6666666666666666,
0.3333333333333333,
0
],
[
0.3333333333333... | [
39,
39,
39,
12,
12,
12,
46,
46,
46
] | [
[
7.47137924,
0,
4.574900335740993e-16
],
[
-3.7356888565941357,
6.470404663900194,
4.574900335740993e-16
],
[
0,
0,
4.092232
]
] | {
"object": {
"material_id": "mp-12696",
"formation_energy_per_atom": -0.6957296588888889,
"band_gap": 0,
"pretty_formula": "YMgPd",
"e_above_hull": 0,
"elements": "['Y', 'Mg', 'Pd']",
"spacegroup.number": 189
}
} |
[
[
0.189649,
0.586865,
0.776514
],
[
0.586865,
0.810351,
0.397215
],
[
0.413135,
0.189649,
0.602785
],
[
0.810351,
0.413135,
0.223486
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.913231,
0.715113,
0.628344
],
[
... | [
3,
3,
3,
3,
93,
8,
8,
8,
8,
8
] | [
[
5.182809866423478,
0,
-0.9365501482353225
],
[
-3.6178486130715997,
3.7111574372953307,
-0.9365501482353225
],
[
0,
0,
5.26674893
]
] | {
"object": {
"material_id": "mp-9159",
"formation_energy_per_atom": -2.7820099667083342,
"band_gap": 0.5983,
"pretty_formula": "Li4NpO5",
"e_above_hull": 0,
"elements": "['Li', 'Np', 'O']",
"spacegroup.number": 87
}
} |
[
[
0.25,
0.75,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.863775,
0.395424,
0.982704
],
[
0.41272,
0.881071,
0.017296
],
[
0.118929,
0.136225,
0.531649
],
[
0.604576,
0.58728,
0.468351
]
] | [
13,
13,
80,
52,
52,
52,
52
] | [
[
5.699667777268169,
0,
-4.8060201821144855
],
[
-1.2315784182687874,
5.565018182439624,
-4.8060201821144855
],
[
0,
0,
7.45547066
]
] | {
"object": {
"material_id": "mp-7910",
"formation_energy_per_atom": -0.6229170592857142,
"band_gap": 1.3954,
"pretty_formula": "Al2HgTe4",
"e_above_hull": 0,
"elements": "['Al', 'Hg', 'Te']",
"spacegroup.number": 82
}
} |
[
[
0.380836,
0.130836,
0.25
],
[
0.619164,
0.869164,
0.75
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
]
] | [
70,
70,
13,
13,
29,
29
] | [
[
4.740925223848292,
0,
-2.533202404117265
],
[
-1.648049530742477,
4.391010127903904,
-2.6261091369574325
],
[
0,
0,
5.37526617
]
] | {
"object": {
"material_id": "mp-1215521",
"formation_energy_per_atom": -0.322618305,
"band_gap": 0,
"pretty_formula": "YbAlCu",
"e_above_hull": 0.0178492361111111,
"elements": "['Al', 'Cu', 'Yb']",
"spacegroup.number": 74
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | [
72,
13,
77,
77
] | [
[
3.884806225427325,
0,
2.2428939200000007
],
[
1.2949354084757752,
3.6626304341271694,
2.2428939200000007
],
[
0,
0,
4.48578784
]
] | {
"object": {
"material_id": "mp-982870",
"formation_energy_per_atom": -0.9256432850000014,
"band_gap": 0,
"pretty_formula": "HfAlIr2",
"e_above_hull": 0.0278411174999995,
"elements": "['Hf', 'Al', 'Ir']",
"spacegroup.number": 225
}
} |
[
[
0.749867,
0.264707,
0
],
[
0.750083,
0.73526,
0.735247
],
[
0.750083,
0.000012,
0.264753
],
[
0.249867,
0.735293,
0
],
[
0.250083,
0.26474,
0.264753
],
[
0.250083,
0.999988,
0.735247
],
[
0.50002,
0.33333333333... | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
29,
29,
50,
50,
50,
50,
50,
50
] | [
[
6.449206,
0,
3.9489997424709525e-16
],
[
-5.026472908693769e-16,
8.208853217423007,
-4.740757046305802
],
[
0,
0,
9.47739576
]
] | {
"object": {
"material_id": "mp-1190264",
"formation_energy_per_atom": -0.4784698105555552,
"band_gap": 0,
"pretty_formula": "Ce5CuSn3",
"e_above_hull": 0.0120208350000003,
"elements": "['Ce', 'Cu', 'Sn']",
"spacegroup.number": 193
}
} |
[
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
]
] | [
21,
27,
27,
50
] | [
[
3.8044262161391362,
0,
2.1964865000000002
],
[
1.268142072046379,
3.5868474346078147,
2.1964865000000002
],
[
0,
0,
4.392973
]
] | {
"object": {
"material_id": "mp-3791",
"formation_energy_per_atom": -0.4096949775,
"band_gap": 0,
"pretty_formula": "ScCo2Sn",
"e_above_hull": 0,
"elements": "['Sc', 'Co', 'Sn']",
"spacegroup.number": 225
}
} |
[
[
0.934979,
0.432293,
0.79157
],
[
0.434515,
0.932411,
0.291297
],
[
0.574107,
0.56893,
0.207924
],
[
0.074572,
0.068812,
0.708192
],
[
0.195126,
0.692053,
0.571703
],
[
0.314385,
0.309506,
0.428708
],
[
0.693963,
... | [
3,
3,
3,
3,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
3.892177450693633,
0,
-1.7175041260334365
],
[
2.525975371768939,
7.328765067869944,
0.4442285224707077
],
[
0,
0,
5.26102891
]
] | {
"object": {
"material_id": "mp-775331",
"formation_energy_per_atom": -2.4670045070833337,
"band_gap": 1.4973000000000003,
"pretty_formula": "LiVO2",
"e_above_hull": 0.0267765349999997,
"elements": "['Li', 'V', 'O']",
"spacegroup.number": 74
}
} |
[
[
0.75,
0.132307,
0.126631
],
[
0.25,
0.867693,
0.873369
],
[
0.75,
0.099547,
0.684333
],
[
0.25,
0.900453,
0.315667
],
[
0.25,
0.258947,
0.896327
],
[
0.75,
0.741053,
0.103673
],
[
0.75,
0.053261,
0.907399
... | [
39,
39,
39,
39,
39,
39,
44,
44,
53,
53,
53,
53,
53,
53
] | [
[
4.254481,
0,
2.6051182693416154e-16
],
[
-5.43372366108375e-16,
8.873944168827975,
0.5870965771148655
],
[
0,
0,
12.34491505
]
] | {
"object": {
"material_id": "mp-28747",
"formation_energy_per_atom": -1.1645921721428576,
"band_gap": 0,
"pretty_formula": "Y3RuI3",
"e_above_hull": 0,
"elements": "['I', 'Ru', 'Y']",
"spacegroup.number": 11
}
} |
[
[
0.5,
0.5,
0.5
],
[
0.814825,
0.185175,
0
],
[
0.185175,
0.814825,
0
],
[
0.627536,
0.372464,
0.5
],
[
0.372464,
0.627536,
0.5
],
[
0,
0,
0
],
[
0.588387,
0.411613,
0
],
[
0.411613,
0.588387,
... | [
58,
58,
58,
28,
28,
50,
50,
50,
50,
50,
50,
50
] | [
[
13.84644986,
0,
8.478505250301658e-16
],
[
-13.076249446210467,
4.553666011684921,
8.478505250301658e-16
],
[
0,
0,
4.591596
]
] | {
"object": {
"material_id": "mp-510126",
"formation_energy_per_atom": -0.5502791233333338,
"band_gap": 0,
"pretty_formula": "Ce3Ni2Sn7",
"e_above_hull": 0,
"elements": "['Ce', 'Ni', 'Sn']",
"spacegroup.number": 65
}
} |
[
[
0.75,
0.25,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.5
],
[
0,
0,
0
],
[
0.407581,
0.500764,
0.57909
],
[
0.921674,
0.828491,
0.42091
],
[
0.072041,
0.17768,
0.411765
],
[
0.765916,
0.660276,
... | [
64,
64,
32,
42,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
4.794675988805916,
0,
-4.734954010407581
],
[
-0.8373017346942971,
4.721000279888777,
-4.734954010407581
],
[
0,
0,
6.73859832
]
] | {
"object": {
"material_id": "mp-1224706",
"formation_energy_per_atom": -2.904839227083334,
"band_gap": 2.5183,
"pretty_formula": "Gd2GeMoO8",
"e_above_hull": 0,
"elements": "['Gd', 'Ge', 'Mo', 'O']",
"spacegroup.number": 82
}
} |
[
[
0.612369,
0.862369,
0.75
],
[
0.387631,
0.137631,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.246271,
0.26189,
0.515618
],
[
0.24536,
0.263732,
0.981628
],
... | [
12,
12,
12,
12,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.420304556360091,
0,
-2.9691017746952015
],
[
-1.796921500230848,
5.006222027520897,
-3.147074985660309
],
[
0,
0,
6.18023194
]
] | {
"object": {
"material_id": "mp-34022",
"formation_energy_per_atom": -2.671623306428571,
"band_gap": 2.5338,
"pretty_formula": "Mg2SnO4",
"e_above_hull": 0,
"elements": "['Mg', 'O', 'Sn']",
"spacegroup.number": 74
}
} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.