mp_id stringlengths 4 38 | elements listlengths 1 10 | atomic_numbers listlengths 1 200 | num_atoms int32 1 200 | num_elements int32 1 10 | fractional_coords listlengths 1 200 | lattice dict | spacegroup_number int32 0 230 | reduced_formula stringlengths 1 24 | tier stringclasses 3
values | is_li_containing bool 2
classes | num_li_atoms int32 0 104 ⌀ | band_gap float32 0 17.9 ⌀ | energy_above_hull float32 0 9.71 ⌀ | formation_energy_per_atom float32 -5.15 8.99 ⌀ | is_metal bool 2
classes | source_tags listlengths 1 5 ⌀ | source stringclasses 4
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-1073268 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14
] | 12 | 2 | [
[
0.5832369923591614,
0,
0.8724619746208191
],
[
0.4167630076408386,
0,
0.12753799557685852
],
[
0.7459660172462463,
0.5,
0.35389000177383423
],
[
0.25403401255607605,
0.5,
0.6461099982261658
],
[
0.7981169819831848,
0,
0.14724500477313995
... | {
"a": 7.144978046417236,
"b": 3.7563350200653076,
"c": 9.71021556854248,
"alpha": 90,
"beta": 105.93448638916016,
"gamma": 90
} | 10 | MgSi2 | hard_negative | false | null | 0 | 0.230318 | 0.176019 | true | [
"metallic"
] | null |
mp-1075211 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14
] | 14 | 2 | [
[
0.08548299968242645,
0.5,
0.15531399846076965
],
[
0.3623639941215515,
0.5,
0.7013339996337891
],
[
0.6376360058784485,
0.5,
0.29866600036621094
],
[
0.5,
0,
0.5
],
[
0.9145169854164124,
0.5,
0.844685971736908
],
[
0.5,
0.5,
... | {
"a": 5.92480993270874,
"b": 4.254591941833496,
"c": 9.889937400817871,
"alpha": 90,
"beta": 95.11544036865234,
"gamma": 90
} | 10 | Mg3Si4 | hard_negative | false | null | 0 | 0.264224 | 0.19441 | true | [
"metallic"
] | null |
mp-1075532 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 22 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0.3285529911518097,
0.5,
0.3550330102443695
],
[
0.6714469790458679,
0.5,
0.6449670195579529
],
[
0.6833670139312744,
0.5,
0.9437699913978577
],
[
0.3166329860687256,
0.5,
0.05623000115156174
... | {
"a": 6.798798084259033,
"b": 4.067399978637695,
"c": 14.726715087890625,
"alpha": 90,
"beta": 91.4212646484375,
"gamma": 90
} | 10 | Mg5Si6 | hard_negative | false | null | 0 | 0.225056 | 0.151011 | true | [
"metallic"
] | null |
mp-1080347 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
[
0.8349379897117615,
0.5,
0.662352979183197
],
[
0.16506199538707733,
0.5,
0.3376469910144806
],
[
0.5545719861984253,
0,
0.1983889937400818
],
[
0.4454280138015747,
0,
0.8016110062599182
],
[
0.9477840065956116,
0,
0.24168799817562103
]... | {
"a": 7.268395900726318,
"b": 4.56544303894043,
"c": 13.974919319152832,
"alpha": 90,
"beta": 100.55213165283203,
"gamma": 90
} | 10 | CeSe2 | general_inorganic | false | null | 0.5235 | 0.272774 | -1.666354 | false | null | null |
mp-1080628 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 84 | 2 | [
[
0.14029957354068756,
0.18404962122440338,
0.8897808194160461
],
[
0.14029957354068756,
0.8159503936767578,
0.8897808194160461
],
[
0.8597004413604736,
0.8159503936767578,
0.11021920293569565
],
[
0.8597004413604736,
0.18404962122440338,
0.110219202935695... | {
"a": 21.15754508972168,
"b": 14.370796203613281,
"c": 25.595853805541992,
"alpha": 90,
"beta": 106.024658203125,
"gamma": 90
} | 10 | CeSe2 | general_inorganic | false | null | 0.9945 | 0.54446 | -1.394668 | false | null | null |
mp-1096934 | [
"N",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
... | 84 | 2 | [
[
0.8611770272254944,
0.8153939843177795,
0.11009000241756439
],
[
0.8611770272254944,
0.18460600078105927,
0.11009000241756439
],
[
0.138823002576828,
0.18460600078105927,
0.8899099826812744
],
[
0.138823002576828,
0.8153939843177795,
0.8899099826812744
... | {
"a": 13.521871566772461,
"b": 9.141115188598633,
"c": 16.574716567993164,
"alpha": 90,
"beta": 105.76599884033203,
"gamma": 90
} | 10 | CrN2 | hard_negative | false | null | 0 | 0.369239 | -0.130219 | true | [
"metallic"
] | null |
mp-1101145 | [
"Rh",
"Te"
] | [
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 31 | 2 | [
[
0.7124771475791931,
0.24670864641666412,
0.544887363910675
],
[
0.9468876123428345,
0,
0.28613048791885376
],
[
0.2088613361120224,
0.746315062046051,
0.04314586892724037
],
[
0.46240031719207764,
0.5,
0.7922960519790649
],
[
0.053112369030714035... | {
"a": 8.993178367614746,
"b": 8.032846450805664,
"c": 8.993295669555664,
"alpha": 90,
"beta": 101.2306900024414,
"gamma": 90
} | 10 | Te16Rh15 | hard_negative | false | null | 0 | 0.024965 | -0.36838 | true | [
"metallic"
] | null |
mp-1179617 | [
"O",
"W"
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 64 | 2 | [
[
0.18310099840164185,
0,
0.7267879843711853
],
[
0.02863200008869171,
0,
0.39237600564956665
],
[
0.11613199859857559,
0,
0.034021999686956406
],
[
0.9713680148124695,
0,
0.6076239943504333
],
[
0.8536229729652405,
0,
0.12392199784517288
... | {
"a": 13.17062759399414,
"b": 3.787061929702759,
"c": 21.237045288085938,
"alpha": 90,
"beta": 91.24217987060547,
"gamma": 90
} | 10 | W17O47 | hard_negative | false | null | 0 | 1.285128 | -0.876821 | true | [
"oxide",
"metallic"
] | null |
mp-1180197 | [
"O",
"Mo"
] | [
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.9059680104255676,
0,
0.7513350248336792
],
[
0.09403199702501297,
0,
0.2486650049686432
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0.4636070132255554,
0,
0.7514730095863342
],
... | {
"a": 3.9771010875701904,
"b": 6.134611129760742,
"c": 7.561711311340332,
"alpha": 90,
"beta": 90.10325622558594,
"gamma": 90
} | 10 | MoO5 | hard_negative | false | null | 0 | 0.752603 | -0.530492 | true | [
"oxide",
"metallic"
] | null |
mp-1181340 | [
"O",
"Fe"
] | [
26,
26,
26,
8,
8,
8,
8
] | 7 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.787451982498169,
0,
0.2815229892730713
],
[
0.2630990147590637,
0.5,
0.27611398696899414
],
[
0.21254800260066986,
0,
0.7184770107269287
],
[
0.7369009852409363,
... | {
"a": 5.1426920890808105,
"b": 3.0588130950927734,
"c": 5.2255730628967285,
"alpha": 90,
"beta": 105.12366485595703,
"gamma": 90
} | 10 | Fe3O4 | general_inorganic | false | null | 1.0689 | 0.121592 | -1.52105 | false | [
"oxide"
] | null |
mp-1181546 | [
"O",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 2 | [
[
0.7523589730262756,
0.2480040043592453,
0.25288400053977966
],
[
0.24764099717140198,
0.2480040043592453,
0.7471160292625427
],
[
0.24764099717140198,
0.7519959807395935,
0.7471160292625427
],
[
0.7523589730262756,
0.7519959807395935,
0.25288400053977966... | {
"a": 6.119298934936523,
"b": 6.057161808013916,
"c": 8.562457084655762,
"alpha": 90,
"beta": 90.40743255615234,
"gamma": 90
} | 10 | Fe3O4 | hard_negative | false | null | 0 | 0.073387 | -1.569255 | true | [
"oxide",
"metallic"
] | null |
mp-1181766 | [
"O",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.16384899616241455,
0,
0.6585639715194702
],
[
0.355228990316391,
0,
0.17531000077724457
],
[
0.6721959710121155,
0.5,
0.13744500279426575
],
[
0.8429009914398193,
0.5,
0.6561229825019836
],
[
0.8361510038375854,
0,
0.3414359986782074
... | {
"a": 10.1648530960083,
"b": 2.9417378902435303,
"c": 10.355798721313477,
"alpha": 90,
"beta": 90.28670501708984,
"gamma": 90
} | 10 | FeO2 | hard_negative | false | null | 0 | 0.180203 | -1.242373 | true | [
"oxide",
"metallic"
] | null |
mp-1188928 | [
"Cu",
"In"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 20 | 2 | [
[
0.6947947144508362,
0,
0.14091412723064423
],
[
0.3052052855491638,
0,
0.8590858578681946
],
[
0.19543303549289703,
0.5,
0.6589912176132202
],
[
0.8045669794082642,
0.5,
0.3410087525844574
],
[
0.38920414447784424,
0,
0.37364742159843445
... | {
"a": 7.290487289428711,
"b": 4.342381000518799,
"c": 10.514772415161133,
"alpha": 90,
"beta": 90.74372100830078,
"gamma": 90
} | 10 | In9Cu11 | hard_negative | false | null | 0 | 0.00464 | -0.036334 | true | [
"metallic"
] | null |
mp-1199711 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 188 | 2 | [
[
0.7822941541671753,
0,
0.28293153643608093
],
[
0.21770581603050232,
0,
0.7170684337615967
],
[
0.0011182799935340881,
0,
0.37403324246406555
],
[
0.9988816976547241,
0,
0.6259667873382568
],
[
0.9669114351272583,
0.8034660816192627,
0.42... | {
"a": 14.44172477722168,
"b": 13.966019630432129,
"c": 19.067899703979492,
"alpha": 90,
"beta": 103.80724334716797,
"gamma": 90
} | 10 | Si18O29 | hard_negative | false | null | 0.0926 | 0.214746 | -2.814364 | false | [
"oxide",
"silicate"
] | null |
mp-1215428 | [
"As",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 52 | 2 | [
[
0.24843600392341614,
0.5,
0.011243999935686588
],
[
0.7515640258789062,
0.5,
0.988756000995636
],
[
0.21076300740242004,
0.5,
0.5050569772720337
],
[
0.7892370223999023,
0.5,
0.4949429929256439
],
[
0.49730199575424194,
0.5,
0.23533000051... | {
"a": 10.23768424987793,
"b": 3.749255895614624,
"c": 28.825546264648438,
"alpha": 90,
"beta": 90.83904266357422,
"gamma": 90
} | 10 | Zr8As5 | hard_negative | false | null | 0 | 0.077212 | -0.951423 | true | [
"metallic"
] | null |
mp-1216300 | [
"Zr",
"Sn"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 33 | 2 | [
[
0.5,
0.3340260088443756,
0
],
[
0.5,
0.8333079814910889,
0.5
],
[
0.5,
0.16669200360774994,
0.5
],
[
0.5,
0.6659740209579468,
0
],
[
0,
0.16653500497341156,
0.5
],
[
0,
0.6658279895782471,
0
],
[
0,
0.334172010... | {
"a": 5.911535263061523,
"b": 14.93995189666748,
"c": 8.607179641723633,
"alpha": 90,
"beta": 90.01648712158203,
"gamma": 90
} | 10 | Zr20Sn13 | hard_negative | false | null | 0 | 0.007347 | -0.637583 | true | [
"metallic"
] | null |
mp-1216708 | [
"V",
"Ni"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 30 | 2 | [
[
0.6829463243484497,
0.7531837224960327,
0.67879718542099
],
[
0.3170536756515503,
0.7531837224960327,
0.32120281457901
],
[
0.17665070295333862,
0.25394582748413086,
0.8177140355110168
],
[
0.8233492970466614,
0.25394582748413086,
0.18228596448898315
]... | {
"a": 8.830730438232422,
"b": 4.561716079711914,
"c": 8.923849105834961,
"alpha": 90,
"beta": 90.4087142944336,
"gamma": 90
} | 10 | V3Ni2 | hard_negative | false | null | 0 | 0 | -0.178457 | true | [
"metallic"
] | null |
mp-1216851 | [
"N",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
7,
7,
7
] | 35 | 2 | [
[
0.11138934642076492,
0.5,
0.9432413578033447
],
[
0.11628121882677078,
0.5,
0.44248780608177185
],
[
0.8837187886238098,
0.5,
0.5575121641159058
],
[
0.8886106610298157,
0.5,
0.05675863102078438
],
[
0.3782689571380615,
0,
0.6896876692771... | {
"a": 8.631489753723145,
"b": 2.9660332202911377,
"c": 17.27307891845703,
"alpha": 90,
"beta": 90.79527282714844,
"gamma": 90
} | 10 | V32N3 | hard_negative | false | null | 0 | 0.007783 | -0.283197 | true | [
"metallic"
] | null |
mp-1217152 | [
"O",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
8,
8,
8
] | 9 | 2 | [
[
0.2642003297805786,
0.5,
0.9154633283615112
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[
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0.5,
0.42778143286705017
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[
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0.08453667163848877
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[
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0.5,
0.5722185373306274
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[
0.2541804909706116,
0,
0.243251383304595... | {
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"c": 8.203133583068848,
"alpha": 90,
"beta": 91.98889923095703,
"gamma": 90
} | 10 | Ti2O | hard_negative | false | null | 0 | 0.064409 | -1.971154 | true | [
"oxide",
"metallic"
] | null |
mp-1217429 | [
"Rh",
"Te"
] | [
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 25 | 2 | [
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[
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[
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0.5377330183982849
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[
0.7842448353767395... | {
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"c": 8.816646575927734,
"alpha": 90,
"beta": 102.3724594116211,
"gamma": 90
} | 10 | Te16Rh9 | hard_negative | false | null | 0 | 0 | -0.445756 | true | [
"metallic"
] | null |
mp-1217804 | [
"Al",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
13,
13,
13,
13,
13,
13,
13,
13
] | 30 | 2 | [
[
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0.6844126582145691
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[
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0.3155873417854309
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[
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[
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0.2539336681365967,
0.1789640635251999
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"c": 10.058577537536621,
"alpha": 90,
"beta": 90.52163696289062,
"gamma": 90
} | 10 | Ta11Al4 | hard_negative | false | null | 0 | 0.022965 | -0.213597 | true | [
"metallic"
] | null |
mp-1217869 | [
"Ti",
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] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
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22,
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22,
22,
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22,
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82,
82,
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82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 43 | 2 | [
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0
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[
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[
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[
0.4... | {
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"alpha": 90,
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"gamma": 90
} | 10 | Ti24Pb19 | hard_negative | false | null | 0 | 0.007046 | -0.068677 | true | [
"metallic"
] | null |
mp-1219822 | [
"Ni",
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] | [
28,
28,
28,
28,
28,
28,
28,
50,
50,
50,
50,
50,
50,
50,
50
] | 15 | 2 | [
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[
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[
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... | {
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"c": 12.462159156799316,
"alpha": 90,
"beta": 100.86946868896484,
"gamma": 90
} | 10 | Ni7Sn8 | hard_negative | false | null | 0 | 0.004871 | -0.227433 | true | [
"metallic"
] | null |
mp-1220379 | [
"Nb",
"Rh"
] | [
41,
41,
45,
45,
45,
45
] | 6 | 2 | [
[
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0,
0.6735129952430725
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[
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0.3264870047569275
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[
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] | {
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"alpha": 90,
"beta": 102.15403747558594,
"gamma": 90
} | 10 | NbRh2 | hard_negative | false | null | 0 | 0.135077 | -0.337605 | true | [
"metallic"
] | null |
mp-1223755 | [
"In",
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78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 24 | 2 | [
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[
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0.5,
0.575395822525... | {
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"c": 17.12578582763672,
"alpha": 90,
"beta": 92.70164489746094,
"gamma": 90
} | 10 | InPt2 | hard_negative | false | null | 0 | 0.028407 | -0.491487 | true | [
"metallic"
] | null |
mp-1223977 | [
"In",
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] | [
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49,
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49,
49,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 16 | 2 | [
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[
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[
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"alpha": 90,
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"gamma": 90
} | 10 | In5Pt11 | hard_negative | false | null | 0 | 0.019108 | -0.480797 | true | [
"metallic"
] | null |
mp-1228008 | [
"Ba",
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] | [
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83,
83,
83,
83,
83
] | 6 | 2 | [
[
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0
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[
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[
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... | {
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"alpha": 90,
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"gamma": 90
} | 10 | BaBi5 | hard_negative | false | null | 0 | 0.101325 | -0.217893 | true | [
"metallic"
] | null |
mp-1238961 | [
"O",
"Ta"
] | [
73,
73,
8,
8,
8,
8,
8
] | 7 | 2 | [
[
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0.2086854726076126
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[
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... | {
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"alpha": 90,
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"gamma": 90
} | 10 | Ta2O5 | general_inorganic | false | null | 2.341 | 0.013927 | -3.332636 | false | [
"oxide"
] | null |
mp-1251148 | [
"F",
"Al"
] | [
13,
13,
9,
9,
9,
9,
9,
9
] | 8 | 2 | [
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[
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... | {
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"alpha": 90,
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"gamma": 90
} | 10 | AlF3 | general_inorganic | false | null | 7.4507 | 0.036151 | -3.829618 | false | [
"halide"
] | null |
mp-2039648 | [
"O",
"Cr"
] | [
24,
24,
8,
8
] | 4 | 2 | [
[
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0,
0
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[
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[
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[
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] | {
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"alpha": 90,
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"gamma": 90
} | 10 | CrO | hard_negative | false | null | 0 | 0.133621 | -1.870891 | true | [
"oxide",
"metallic"
] | null |
mp-27732 | [
"O",
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8,
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8... | 78 | 2 | [
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[
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0.5,
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"alpha": 90,
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"gamma": 90
} | 10 | W10O29 | hard_negative | false | null | 0 | 0.012998 | -2.166002 | true | [
"oxide",
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] | null |
mp-559445 | [
"O",
"V"
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23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
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[
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[
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[
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0... | {
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"alpha": 90,
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"gamma": 90
} | 10 | VO2 | general_inorganic | false | null | 1.2536 | 0.53868 | -1.983788 | false | [
"oxide"
] | null |
mp-560708 | [
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... | 84 | 2 | [
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[
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0.5949059724807739... | {
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"alpha": 90,
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"gamma": 90
} | 10 | SiO2 | general_inorganic | false | null | 5.8192 | 0.015351 | -3.257481 | false | [
"oxide",
"silicate"
] | null |
mp-567345 | [
"Nb",
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] | [
41,
41,
41,
45,
45,
45
] | 6 | 2 | [
[
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[
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] | {
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"alpha": 90,
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"gamma": 90
} | 10 | NbRh | hard_negative | false | null | 0 | 0.015612 | -0.385705 | true | [
"metallic"
] | null |
mp-569073 | [
"Li",
"Sn"
] | [
3,
3,
3,
50,
50,
50
] | 6 | 2 | [
[
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0.5,
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[
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[
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] | {
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"alpha": 90,
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"gamma": 90
} | 10 | LiSn | hard_negative | true | 3 | 0 | 0 | -0.325867 | true | [
"li",
"metallic"
] | null |
mp-684657 | [
"O",
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... | 90 | 2 | [
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[
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"alpha": 90,
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"gamma": 90
} | 10 | Pd7O8 | hard_negative | false | null | 0 | 0.047402 | -0.729964 | true | [
"oxide",
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] | null |
mp-796336 | [
"O",
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8,
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8,
8,
8,
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] | 18 | 2 | [
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[
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0.5,
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"alpha": 90,
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"gamma": 90
} | 10 | MnO2 | general_inorganic | false | null | 0.985 | 0.036088 | -1.78644 | false | [
"oxide"
] | null |
mp-907 | [
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... | 67 | 2 | [
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],
[
0.1252480000257492,
0.5,
0.5848519802093506
],
[
0.7134910225868225,
0.5,
0.5494459867477... | {
"a": 14.199217796325684,
"b": 3.8586199283599854,
"c": 18.28656578063965,
"alpha": 90,
"beta": 109.70941162109375,
"gamma": 90
} | 10 | W18O49 | hard_negative | false | null | 0 | 0.003068 | -2.153271 | true | [
"oxide",
"metallic"
] | null |
mp-1342078 | [
"Te",
"La"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 24 | 2 | [
[
0.25684499740600586,
0.7568449974060059,
0.2736540138721466
],
[
0,
0.5,
0.7271869778633118
],
[
0,
0,
0.7261710166931152
],
[
0.5,
0,
0.7271869778633118
],
[
0.24315500259399414,
0.25684499740600586,
0.2736540138721466
],
[
0.743... | {
"a": 9.14824104309082,
"b": 9.14824104309082,
"c": 9.2645845413208,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 100 | LaTe2 | hard_negative | false | null | 0 | 0.000435 | -1.682236 | true | [
"metallic"
] | null |
mp-818205 | [
"O",
"V"
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 26 | 2 | [
[
0.5,
0.5,
0.24547000229358673
],
[
0,
0,
0.24547000229358673
],
[
0.1343960016965866,
0.3656040132045746,
0.261339008808136
],
[
0.8656039834022522,
0.6343960165977478,
0.261339008808136
],
[
0.6343960165977478,
0.1343960016965866,
0.2613... | {
"a": 8.967391014099121,
"b": 8.967391014099121,
"c": 5.409954071044922,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 100 | V3O10 | hard_negative | false | null | 0 | 0.416271 | -1.432554 | true | [
"oxide",
"metallic"
] | null |
mp-1227307 | [
"Cr",
"Co"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 30 | 2 | [
[
0.9608911275863647,
0.36022675037384033,
0.5013812780380249
],
[
0.039108891040086746,
0.6397732496261597,
0.5013812780380249
],
[
0.46089109778404236,
0.13977323472499847,
0.0013813000405207276
],
[
0.5391088724136353,
0.8602267503738403,
0.001381300040... | {
"a": 8.694372177124023,
"b": 8.694372177124023,
"c": 4.691833019256592,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 102 | Cr8Co7 | hard_negative | false | null | 0 | 0.288618 | 0.288618 | true | [
"metallic"
] | null |
mp-2565 | [
"N",
"S"
] | [
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
7,
7,
7,
7,
7,
7,
7,
7
] | 24 | 2 | [
[
0.34861600399017334,
0.1538269966840744,
0.3120740056037903
],
[
0.3461729884147644,
0.8486160039901733,
0.8120740056037903
],
[
0.6538270115852356,
0.15138399600982666,
0.8120740056037903
],
[
0.6513839960098267,
0.8461729884147644,
0.3120740056037903
... | {
"a": 11.868408203125,
"b": 11.868408203125,
"c": 4.248007774353027,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 102 | S2N | general_inorganic | false | null | 1.4408 | 0.307862 | 0.307862 | false | [
"sulfide"
] | null |
mp-32959 | [
"H",
"O"
] | [
1,
1,
1,
1,
8,
8
] | 6 | 2 | [
[
0.33467164635658264,
0.33467164635658264,
0.3255902826786041
],
[
0.665328323841095,
0.665328323841095,
0.3255902826786041
],
[
0.834671676158905,
0.16532835364341736,
0.8255902528762817
],
[
0.16532835364341736,
0.834671676158905,
0.8255902528762817
]... | {
"a": 3.348092794418335,
"b": 3.348092794418335,
"c": 3.2399449348449707,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 102 | H2O | general_inorganic | false | null | 5.2754 | 0.025225 | -1.254778 | false | [
"oxide"
] | null |
mp-673800 | [
"S",
"U"
] | [
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
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92,
92,
92,
92,
92,
92,
16,
16,
16,
16,
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16,
16,
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16,
16,
16,
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16,
16,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
... | 62 | 2 | [
[
0.5,
0.5,
0.9583920240402222
],
[
0.5568720102310181,
0.24399399757385254,
0.6481450200080872
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[
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0.197052001953125,
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],
[
0.19187399744987488,
0.802947998046875,
0.795058012008667
],
[
0.44312798976898193,
... | {
"a": 6.6518449783325195,
"b": 6.6518449783325195,
"c": 20.374448776245117,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 104 | U11S20 | hard_negative | false | null | 0 | 2.037993 | 0.189382 | true | [
"sulfide",
"metallic"
] | null |
mp-685220 | [
"Se",
"U"
] | [
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
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92,
92,
92,
92,
92,
92,
92,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 62 | 2 | [
[
0.5,
0.5,
0.1449040025472641
],
[
0.7563679814338684,
0.9061769843101501,
0.2510339915752411
],
[
0.2530989944934845,
0.40345799922943115,
0.25032898783683777
],
[
0.40345799922943115,
0.7469009757041931,
0.25032898783683777
],
[
0.90617698431015... | {
"a": 15.13096809387207,
"b": 15.13096809387207,
"c": 6.713469982147217,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 104 | U11Se20 | hard_negative | false | null | 0 | 0.007558 | -1.464338 | true | [
"metallic"
] | null |
mp-1105025 | [
"In",
"Te"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 30 | 2 | [
[
0.5,
0,
0.02287999913096428
],
[
0.5,
0,
0.5228800177574158
],
[
0.5,
0.6767770051956177,
0.9985910058021545
],
[
0.5,
0.3232229948043823,
0.9985910058021545
],
[
0.8232229948043823,
0,
0.49859100580215454
],
[
0.17677700519561768... | {
"a": 13.176580429077148,
"b": 13.176580429077148,
"c": 7.647749900817871,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 107 | In2Te3 | hard_negative | false | null | 0 | 0.30776 | -0.138839 | true | [
"metallic"
] | null |
mp-1219386 | [
"Rh",
"Sn"
] | [
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
45,
45,
45,
45,
45,
45
] | 18 | 2 | [
[
0,
0.5,
0.1934414952993393
],
[
0.5,
0,
0.1934414952993393
],
[
0.7944015264511108,
0.5,
0.44084349274635315
],
[
0.20559850335121155,
0.5,
0.44084349274635315
],
[
0.5,
0.7944015264511108,
0.44084349274635315
],
[
0.5,
0.2055... | {
"a": 6.744246006011963,
"b": 6.744246006011963,
"c": 10.745841979980469,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 107 | Sn2Rh | hard_negative | false | null | 0 | 1.181296 | 0.766728 | true | [
"metallic"
] | null |
mp-2037040 | [
"H",
"Cl"
] | [
1,
1,
17,
17
] | 4 | 2 | [
[
0,
0,
0.2893293499946594
],
[
0.5,
0.5,
0.7893293499946594
],
[
0,
0,
0.042670659720897675
],
[
0.5,
0.5,
0.5426706671714783
]
] | {
"a": 3.962000608444214,
"b": 3.962000608444214,
"c": 5.200044631958008,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 107 | HCl | general_inorganic | false | null | 5.1152 | 0.027304 | -0.504504 | false | [
"halide"
] | null |
mp-20466 | [
"Sn",
"Ir"
] | [
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 24 | 2 | [
[
0.21479420363903046,
0.21479420363903046,
0.5090157389640808
],
[
0.7147942185401917,
0.28520578145980835,
0.00901571474969387
],
[
0.7852057814598083,
0.21479420363903046,
0.5090157389640808
],
[
0.28520578145980835,
0.28520578145980835,
0.0090157147496... | {
"a": 8.589794158935547,
"b": 8.589794158935547,
"c": 6.514732360839844,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 107 | Sn7Ir5 | hard_negative | false | null | 0 | 0.002421 | -0.290346 | true | [
"metallic"
] | null |
mp-22732 | [
"Co",
"Ge"
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 24 | 2 | [
[
0,
0,
0.45975300669670105
],
[
0.265641987323761,
0.265641987323761,
0.01268099993467331
],
[
0.23435799777507782,
0.765641987323761,
0.5126810073852539
],
[
0.265641987323761,
0.734358012676239,
0.01268099993467331
],
[
0.23435799777507782,
... | {
"a": 7.991096019744873,
"b": 7.991096019744873,
"c": 5.853755950927734,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 107 | Co5Ge7 | hard_negative | false | null | 0 | 0.5678 | 0.507404 | true | [
"metallic"
] | null |
mp-2646978 | [
"N",
"Ga"
] | [
31,
31,
7,
7
] | 4 | 2 | [
[
0.5,
0.5,
0.25458401441574097
],
[
0,
0,
0.754584014415741
],
[
0,
0,
0.3604159951210022
],
[
0.5,
0.5,
0.8604159951210022
]
] | {
"a": 2.885174512863159,
"b": 2.885174512863159,
"c": 5.016242980957031,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 107 | GaN | general_inorganic | false | null | 0.1887 | 0.425604 | -0.244445 | false | null | null |
mp-569147 | [
"P",
"U"
] | [
92,
92,
92,
92,
92,
92,
92,
92,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 24 | 2 | [
[
0,
0.5,
0.28223010897636414
],
[
0.5,
0,
0.28223010897636414
],
[
0,
0,
0.4896421730518341
],
[
0,
0,
0.004953030031174421
],
[
0.5,
0,
0.7822300791740417
],
[
0,
0.5,
0.7822300791740417
],
[
0.5,
0.5,
0.98... | {
"a": 5.437938690185547,
"b": 5.437938690185547,
"c": 15.674995422363281,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 107 | UP2 | hard_negative | false | null | 0 | 0 | -0.966162 | true | [
"metallic"
] | null |
mp-696597 | [
"H",
"B"
] | [
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28 | 2 | [
[
0,
0,
0.7696293592453003
],
[
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0,
0.9810662269592285
],
[
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0,
0.9810662269592285
],
[
0.5,
0.6744171380996704,
0.4810662567615509
],
[
0.5,
0.325582891702652,
0.4810662567615509
],
[
0.5,
... | {
"a": 7.245936393737793,
"b": 7.245936393737793,
"c": 5.310072898864746,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 107 | B5H9 | general_inorganic | false | null | 5.7093 | 0.028355 | -0.053301 | false | null | null |
mp-7526 | [
"P",
"Sn"
] | [
50,
50,
15,
15
] | 4 | 2 | [
[
0.5,
0.5,
0.5006089210510254
],
[
0,
0,
0.00060889997985214
],
[
0,
0,
0.5713921189308167
],
[
0.5,
0.5,
0.07139209657907486
]
] | {
"a": 3.840684652328491,
"b": 3.840684652328491,
"c": 6.070082187652588,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 107 | SnP | hard_negative | false | null | 0 | 0.010658 | 0.006095 | true | [
"metallic"
] | null |
mp-7590 | [
"P",
"Ge"
] | [
32,
32,
15,
15
] | 4 | 2 | [
[
0,
0,
0.00527465995401144
],
[
0.5,
0.5,
0.5052746534347534
],
[
0,
0,
0.4217263460159302
],
[
0.5,
0.5,
0.9217263460159302
]
] | {
"a": 3.5335731506347656,
"b": 3.5335731506347656,
"c": 5.717790603637695,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 107 | GeP | hard_negative | false | null | 0 | 0.106036 | 0.096326 | true | [
"metallic"
] | null |
mp-7591 | [
"Ge",
"As"
] | [
32,
32,
33,
33
] | 4 | 2 | [
[
0.5,
0.5,
0.49805399775505066
],
[
0,
0,
0.998054027557373
],
[
0,
0,
0.41594600677490234
],
[
0.5,
0.5,
0.9159460067749023
]
] | {
"a": 3.7331900596618652,
"b": 3.7331900596618652,
"c": 6.058073997497559,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 107 | GeAs | hard_negative | false | null | 0 | 0.105444 | 0.045149 | true | [
"metallic"
] | null |
mp-32590 | [
"N",
"U"
] | [
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
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92,
92,
92,
92,
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92,
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92,
7,
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7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
... | 88 | 2 | [
[
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0.2410825490951538,
0.7577115297317505
],
[
0.2631550133228302,
0.236845001578331,
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],
[
0.7410825490951538,
0.5150893926620483,
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],
[
0,
0.5,
0.47700536251068115
],
[
0.236845001578331,
... | {
"a": 10.657228469848633,
"b": 10.657228469848633,
"c": 10.615256309509277,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 108 | U4N7 | hard_negative | false | null | 0 | 0 | -1.739993 | true | [
"metallic"
] | null |
mp-1067587 | [
"P",
"Ta"
] | [
73,
73,
73,
73,
15,
15,
15,
15
] | 8 | 2 | [
[
0,
0.5,
0.24958442151546478
],
[
0.5,
0.5,
0.4995844066143036
],
[
0.5,
0,
0.749584436416626
],
[
0,
0,
0.999584436416626
],
[
0.5,
0,
0.16641756892204285
],
[
0,
0,
0.41641756892204285
],
[
0,
0.5,
0.66641... | {
"a": 3.3249990940093994,
"b": 3.3249990940093994,
"c": 11.401392936706543,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 109 | TaP | hard_negative | false | null | 0 | 0 | -0.995565 | true | [
"metallic"
] | null |
mp-1103947 | [
"H",
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] | [
57,
57,
57,
57,
57,
57,
57,
57,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28 | 2 | [
[
0,
0.5,
0.9985020160675049
],
[
0.5,
0.5,
0.2485020011663437
],
[
0.5,
0,
0.9905139803886414
],
[
0,
0,
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],
[
0.5,
0,
0.4985019862651825
],
[
0,
0,
0.7485020160675049
],
[
0,
0.5,
0.49051... | {
"a": 5.574820041656494,
"b": 5.574820041656494,
"c": 11.346342086791992,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 109 | La2H5 | hard_negative | false | null | 0 | 0.000261 | -0.723125 | true | [
"metallic"
] | null |
mp-1342139 | [
"O",
"Re"
] | [
75,
75,
75,
75,
75,
75,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36 | 2 | [
[
0.5,
0.7419589757919312,
0.2378380000591278
],
[
0.24195900559425354,
0.5,
0.9878379702568054
],
[
0.5,
0.25804099440574646,
0.2378380000591278
],
[
0.7580410242080688,
0.5,
0.9878379702568054
],
[
0,
0.24195900559425354,
0.73783797025680... | {
"a": 7.204336166381836,
"b": 7.204336166381836,
"c": 10.4369478225708,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 109 | Re2O7 | hard_negative | false | null | 0 | 0.634475 | -1.391393 | true | [
"oxide",
"metallic"
] | null |
mp-1936 | [
"As",
"Ta"
] | [
73,
73,
73,
73,
33,
33,
33,
33
] | 8 | 2 | [
[
0.5,
0,
0.4999673068523407
],
[
0.5,
0.5,
0.2499673068523407
],
[
0,
0.5,
0.9999672770500183
],
[
0,
0,
0.7499672770500183
],
[
0.5,
0,
0.08263211697340012
],
[
0,
0,
0.3326321244239807
],
[
0,
0.5,
0.58263... | {
"a": 3.443626642227173,
"b": 3.443626642227173,
"c": 11.735882759094238,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 109 | TaAs | hard_negative | false | null | 0 | 0 | -0.620701 | true | [
"metallic"
] | null |
mp-2059 | [
"As",
"Nb"
] | [
41,
41,
41,
41,
33,
33,
33,
33
] | 8 | 2 | [
[
0.5,
0.5,
0.24972356855869293
],
[
0.5,
0,
0.4997235834598541
],
[
0,
0,
0.7497235536575317
],
[
0,
0.5,
0.9997235536575317
],
[
0,
0,
0.16727642714977264
],
[
0,
0.5,
0.41727641224861145
],
[
0.5,
0.5,
0.6... | {
"a": 3.4665448665618896,
"b": 3.4665448665618896,
"c": 11.81005573272705,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 109 | NbAs | hard_negative | false | null | 0 | 0 | -0.670993 | true | [
"metallic"
] | null |
mp-28978 | [
"S",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 20 | 2 | [
[
0.5,
0.5,
0.2044209986925125
],
[
0,
0.5,
0.9544209837913513
],
[
0.5,
0.5,
0.7995449900627136
],
[
0.5,
0,
0.04954500123858452
],
[
0,
0,
0.7044209837913513
],
[
0.5,
0,
0.4544210135936737
],
[
0,
0,
0.299... | {
"a": 6.094602108001709,
"b": 6.094602108001709,
"c": 16.15105628967285,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 109 | Ba2S3 | general_inorganic | false | null | 1.2985 | 0.063863 | -1.919687 | false | [
"sulfide"
] | null |
mp-543061 | [
"O",
"Mo"
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 72 | 2 | [
[
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],
[
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0.5,
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],
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[
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0.5,
0.7541970014572144
],
[
0,
0.7402424812316895,
0.99938547611236... | {
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"b": 6.181074142456055,
"c": 25.446195602416992,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 109 | Mo4O5 | hard_negative | false | null | 0 | 0.68114 | -1.003489 | true | [
"oxide",
"metallic"
] | null |
mp-9339 | [
"P",
"Nb"
] | [
41,
41,
41,
41,
15,
15,
15,
15
] | 8 | 2 | [
[
0.5,
0.5,
0.2498808056116104
],
[
0.5,
0,
0.4998807907104492
],
[
0,
0,
0.7498807907104492
],
[
0,
0.5,
0.9998807907104492
],
[
0,
0,
0.33274778723716736
],
[
0.5,
0,
0.08274777233600616
],
[
0.5,
0.5,
0.83... | {
"a": 3.349846601486206,
"b": 3.349846601486206,
"c": 11.480216026306152,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 109 | NbP | general_inorganic | false | null | 0.1162 | 0 | -0.988663 | false | null | null |
mp-1001825 | [
"Li",
"Be"
] | [
3,
3,
4,
4
] | 4 | 2 | [
[
0.3408600091934204,
0.75,
0.8504130244255066
],
[
0.6591399908065796,
0.25,
0.1495870053768158
],
[
0.22299200296401978,
0.75,
0.4162769913673401
],
[
0.7770079970359802,
0.25,
0.5837230086326599
]
] | {
"a": 2.2587780952453613,
"b": 3.7209670543670654,
"c": 5.398526668548584,
"alpha": 90,
"beta": 100.61202239990234,
"gamma": 90
} | 11 | LiBe | hard_negative | true | 2 | 0 | 0.166958 | 0.166958 | true | [
"li",
"metallic"
] | null |
mp-1007786 | [
"Hf",
"Ir"
] | [
72,
72,
77,
77
] | 4 | 2 | [
[
0.13755899667739868,
0.75,
0.7866719961166382
],
[
0.8624410033226013,
0.25,
0.21332800388336182
],
[
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0.75,
0.31593799591064453
],
[
0.5870190262794495,
0.25,
0.6840620040893555
]
] | {
"a": 3.169102907180786,
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"c": 5.301642417907715,
"alpha": 90,
"beta": 106.3833999633789,
"gamma": 90
} | 11 | HfIr | hard_negative | false | null | 0 | 0 | -0.947987 | true | [
"metallic"
] | null |
mp-1016048 | [
"N",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
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24,
24,
24,
24,
24,
24,
24,
7,
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7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
... | 96 | 2 | [
[
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0.47762399911880493,
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],
[
0.06498199701309204,
0.9776239991188049,
0.7307829856872559
],
[
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0.5223760008811951,
0.7307829856872559
],
[
0.935018002986908,
0.02237600088119507,
0.26921701431274414... | {
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"b": 24.11663055419922,
"c": 12.515069961547852,
"alpha": 90,
"beta": 94.43218994140625,
"gamma": 90
} | 11 | CrN2 | general_inorganic | false | null | 0.1478 | 0.372195 | -0.127263 | false | null | null |
mp-1019077 | [
"N",
"Re"
] | [
75,
75,
7,
7,
7,
7
] | 6 | 2 | [
[
0.7052517533302307,
0.75,
0.7157471179962158
],
[
0.2947482466697693,
0.25,
0.28425291180610657
],
[
0.3441414535045624,
0.25,
0.7039512395858765
],
[
0.6558585166931152,
0.75,
0.2960487902164459
],
[
0.10990677773952484,
0.25,
0.83004528... | {
"a": 4.224173545837402,
"b": 2.8681092262268066,
"c": 5.086738586425781,
"alpha": 90,
"beta": 112.95504760742188,
"gamma": 90
} | 11 | ReN2 | hard_negative | false | null | 0 | 0.165676 | 0.126133 | true | [
"metallic"
] | null |
mp-1025459 | [
"Te",
"Hf"
] | [
72,
72,
52,
52,
52,
52,
52,
52
] | 8 | 2 | [
[
0.7127450704574585,
0.25,
0.8409746289253235
],
[
0.2872549295425415,
0.75,
0.1590253710746765
],
[
0.5613511204719543,
0.25,
0.3200263977050781
],
[
0.43864887952804565,
0.75,
0.6799736022949219
],
[
0.23737621307373047,
0.25,
0.95047038... | {
"a": 5.946753025054932,
"b": 3.9845075607299805,
"c": 10.418696403503418,
"alpha": 90,
"beta": 97.82846069335938,
"gamma": 90
} | 11 | HfTe3 | hard_negative | false | null | 0 | 0.039609 | -0.715325 | true | [
"metallic"
] | null |
mp-1025522 | [
"Te",
"Th"
] | [
90,
90,
52,
52,
52,
52,
52,
52
] | 8 | 2 | [
[
0.7146627902984619,
0.25,
0.8443948030471802
],
[
0.2853371798992157,
0.75,
0.1556052267551422
],
[
0.5484815239906311,
0.25,
0.3273097574710846
],
[
0.4515184760093689,
0.75,
0.672690212726593
],
[
0.2345605343580246,
0.25,
0.93797832727... | {
"a": 6.299062728881836,
"b": 4.442902088165283,
"c": 10.729283332824707,
"alpha": 90,
"beta": 97.72355651855469,
"gamma": 90
} | 11 | ThTe3 | general_inorganic | false | null | 0.6759 | 0 | -1.16212 | false | null | null |
mp-1041395 | [
"O",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.4920614957809448,
0.25,
0.5248069763183594
],
[
0.4932515025138855,
0.25,
0.9804229736328125
],
[
0.5079385042190552,
0.75,
0.47519299387931824
],
[
0.5067484974861145,
0.75,
0.01957700029015541
],
[
0,
0.5,
0.5
],
[
0,
0,
... | {
"a": 6.1917219161987305,
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"c": 12.501188278198242,
"alpha": 90,
"beta": 90.1857681274414,
"gamma": 90
} | 11 | BiO2 | general_inorganic | false | null | 0.7741 | 0.175436 | -1.284328 | false | [
"oxide"
] | null |
mp-1048 | [
"Ti",
"Ni"
] | [
22,
22,
28,
28
] | 4 | 2 | [
[
0.3695479929447174,
0.25,
0.21707379817962646
],
[
0.630452036857605,
0.75,
0.7829262018203735
],
[
0.07662215083837509,
0.25,
0.6711022257804871
],
[
0.9233778715133667,
0.75,
0.32889777421951294
]
] | {
"a": 2.8916866779327393,
"b": 3.9669604301452637,
"c": 4.825626850128174,
"alpha": 90,
"beta": 105.2295913696289,
"gamma": 90
} | 11 | TiNi | hard_negative | false | null | 0 | 0 | -0.395855 | true | [
"metallic"
] | null |
mp-1048410 | [
"N",
"V"
] | [
23,
23,
7,
7
] | 4 | 2 | [
[
0.2942270040512085,
0.75,
0.7720620036125183
],
[
0.7057729959487915,
0.25,
0.2279379963874817
],
[
0.2218009978532791,
0.75,
0.26381200551986694
],
[
0.7781990170478821,
0.25,
0.7361879944801331
]
] | {
"a": 2.9390358924865723,
"b": 2.885205030441284,
"c": 4.137325286865234,
"alpha": 90,
"beta": 91.49382781982422,
"gamma": 90
} | 11 | VN | hard_negative | false | null | 0 | 0.183014 | -1.169514 | true | [
"metallic"
] | null |
mp-1055905 | [
"Fe",
"Se"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 40 | 2 | [
[
0.9202719926834106,
0.49873799085617065,
0.8041960000991821
],
[
0.17771700024604797,
0.40930500626564026,
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],
[
0.7634660005569458,
0.25,
0.6828969717025757
],
[
0.6801409721374512,
0.08856900036334991,
0.5026540160179138
],
[
... | {
"a": 5.963024139404297,
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"c": 12.283827781677246,
"alpha": 90,
"beta": 96.37689208984375,
"gamma": 90
} | 11 | Fe7Se3 | hard_negative | false | null | 0 | 0.260843 | -0.043909 | true | [
"metallic"
] | null |
mp-10636 | [
"Sr",
"Sb"
] | [
38,
38,
51,
51,
51,
51
] | 6 | 2 | [
[
0.412418931722641,
0.75,
0.2858137786388397
],
[
0.5875810384750366,
0.25,
0.7141862511634827
],
[
0.8153825402259827,
0.75,
0.01959669031202793
],
[
0.18461747467517853,
0.25,
0.9804033041000366
],
[
0.045577049255371094,
0.75,
0.6080595... | {
"a": 4.921292304992676,
"b": 4.360376834869385,
"c": 9.329710960388184,
"alpha": 90,
"beta": 102.07905578613281,
"gamma": 90
} | 11 | SrSb2 | hard_negative | false | null | 0 | 0 | -0.795554 | true | [
"metallic"
] | null |
mp-1065844 | [
"S",
"Rb"
] | [
37,
37,
16,
16
] | 4 | 2 | [
[
0.6141819953918457,
0.75,
0.7573509812355042
],
[
0.3858180046081543,
0.25,
0.24264900386333466
],
[
0.9335129857063293,
0.75,
0.3411659896373749
],
[
0.06648699939250946,
0.25,
0.6588339805603027
]
] | {
"a": 4.826817035675049,
"b": 4.703657150268555,
"c": 6.405303478240967,
"alpha": 90,
"beta": 110.46102905273438,
"gamma": 90
} | 11 | RbS | hard_negative | false | null | 0 | 0.408796 | -0.750669 | true | [
"sulfide",
"metallic"
] | null |
mp-1067210 | [
"Cu",
"Zr"
] | [
40,
40,
29,
29
] | 4 | 2 | [
[
0.6474019885063171,
0.25,
0.8063250184059143
],
[
0.35259801149368286,
0.75,
0.1936749964952469
],
[
0.9407830238342285,
0.25,
0.3623029887676239
],
[
0.059216998517513275,
0.75,
0.6376969814300537
]
] | {
"a": 3.2421889305114746,
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"c": 5.509562969207764,
"alpha": 90,
"beta": 105.91045379638672,
"gamma": 90
} | 11 | ZrCu | hard_negative | false | null | 0 | 0.024892 | -0.125049 | true | [
"metallic"
] | null |
mp-1073419 | [
"Mg",
"Si"
] | [
12,
12,
14,
14,
14,
14
] | 6 | 2 | [
[
0.9349750280380249,
0.25,
0.7995859980583191
],
[
0.06502500176429749,
0.75,
0.2004140019416809
],
[
0.3396570086479187,
0.25,
0.5347440242767334
],
[
0.4458779990673065,
0.75,
0.8694689869880676
],
[
0.5541219711303711,
0.25,
0.130530998... | {
"a": 4.463112831115723,
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"c": 6.506646633148193,
"alpha": 90,
"beta": 100.6061782836914,
"gamma": 90
} | 11 | MgSi2 | hard_negative | false | null | 0 | 0.285488 | 0.231189 | true | [
"metallic"
] | null |
mp-1073478 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14
] | 12 | 2 | [
[
0.6885089874267578,
0.25,
0.04133100062608719
],
[
0.3476859927177429,
0.25,
0.6063950061798096
],
[
0.3114910125732422,
0.75,
0.9586690068244934
],
[
0.6523140072822571,
0.75,
0.39360499382019043
],
[
0.5958229899406433,
0.75,
0.75431197... | {
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"c": 7.706064701080322,
"alpha": 90,
"beta": 91.60748291015625,
"gamma": 90
} | 11 | MgSi2 | hard_negative | false | null | 0 | 0.216308 | 0.162009 | true | [
"metallic"
] | null |
mp-1073599 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 24 | 2 | [
[
0.7547540068626404,
0.75,
0.6220690011978149
],
[
0.6346060037612915,
0.25,
0.14276500046253204
],
[
0.1685200035572052,
0.75,
0.3533650040626526
],
[
0.28220701217651367,
0.25,
0.8901379704475403
],
[
0.24524599313735962,
0.25,
0.3779309... | {
"a": 7.347546100616455,
"b": 5.992502212524414,
"c": 9.47484016418457,
"alpha": 90,
"beta": 96.54924774169922,
"gamma": 90
} | 11 | MgSi2 | hard_negative | false | null | 0 | 0.236412 | 0.182112 | true | [
"metallic"
] | null |
mp-1073728 | [
"Mg",
"Si"
] | [
12,
12,
14,
14
] | 4 | 2 | [
[
0.34057798981666565,
0.25,
0.7165219783782959
],
[
0.659421980381012,
0.75,
0.2834779918193817
],
[
0.8765379786491394,
0.75,
0.8468559980392456
],
[
0.1234619989991188,
0.25,
0.1531440019607544
]
] | {
"a": 4.44474983215332,
"b": 3.617669105529785,
"c": 5.129257678985596,
"alpha": 90,
"beta": 110.9202880859375,
"gamma": 90
} | 11 | MgSi | hard_negative | false | null | 0 | 0.111239 | 0.02979 | true | [
"metallic"
] | null |
mp-1073745 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14
] | 12 | 2 | [
[
0.6575930118560791,
0.25,
0.4317309856414795
],
[
0.8940579891204834,
0.25,
0.12059400230646133
],
[
0.105942003428936,
0.75,
0.8794059753417969
],
[
0.589514970779419,
0.25,
0.76316899061203
],
[
0.41048499941825867,
0.75,
0.236830994486... | {
"a": 5.438700199127197,
"b": 4.309886932373047,
"c": 9.505171775817871,
"alpha": 90,
"beta": 90.74556732177734,
"gamma": 90
} | 11 | MgSi | hard_negative | false | null | 0 | 0.224609 | 0.14316 | true | [
"metallic"
] | null |
mp-1075020 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14
] | 14 | 2 | [
[
0.6630250215530396,
0.75,
0.49951300024986267
],
[
0.33697500824928284,
0.25,
0.5004870295524597
],
[
0.32071998715400696,
0.25,
0.9051820039749146
],
[
0.9737910032272339,
0.75,
0.8779540061950684
],
[
0.026209000498056412,
0.25,
0.12204... | {
"a": 7.563979148864746,
"b": 4.123493194580078,
"c": 8.44046401977539,
"alpha": 90,
"beta": 107.23658752441406,
"gamma": 90
} | 11 | Mg3Si4 | hard_negative | false | null | 0 | 0.254888 | 0.185075 | true | [
"metallic"
] | null |
mp-1075481 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 22 | 2 | [
[
0.3863050043582916,
0.25,
0.24236099421977997
],
[
0.6136950254440308,
0.75,
0.7576389908790588
],
[
0.7342360019683838,
0.25,
0.6205599904060364
],
[
0.471343994140625,
0.25,
0.90972501039505
],
[
0.528656005859375,
0.75,
0.0902749970555... | {
"a": 6.924829959869385,
"b": 4.000003814697266,
"c": 14.662820816040039,
"alpha": 90,
"beta": 97.00484466552734,
"gamma": 90
} | 11 | Mg5Si6 | hard_negative | false | null | 0 | 0.180358 | 0.106313 | true | [
"metallic"
] | null |
mp-1077235 | [
"O",
"Sm"
] | [
62,
62,
8,
8,
8,
8
] | 6 | 2 | [
[
0.8203489780426025,
0.25,
0.6903359889984131
],
[
0.17965100705623627,
0.75,
0.3096640110015869
],
[
0.2607339918613434,
0.25,
0.5385119915008545
],
[
0.7392659783363342,
0.75,
0.4614880084991455
],
[
0.8258569836616516,
0.75,
0.949703991... | {
"a": 4.262569904327393,
"b": 3.788861036300659,
"c": 6.315537929534912,
"alpha": 90,
"beta": 104.36839294433594,
"gamma": 90
} | 11 | SmO2 | hard_negative | false | null | 0 | 0.156055 | -3.062239 | true | [
"oxide",
"metallic"
] | null |
mp-1078579 | [
"C",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
6,
6
] | 10 | 2 | [
[
0.8954979777336121,
0.25,
0.8201360106468201
],
[
0.10450199991464615,
0.75,
0.17986400425434113
],
[
0.1729550063610077,
0.25,
0.5348089933395386
],
[
0.8270450234413147,
0.75,
0.4651910066604614
],
[
0.6839349865913391,
0.75,
0.06426700... | {
"a": 6.008290767669678,
"b": 2.652815103530884,
"c": 6.347516059875488,
"alpha": 90,
"beta": 101.1884536743164,
"gamma": 90
} | 11 | Fe4C | hard_negative | false | null | 0 | 0.133002 | 0.133002 | true | [
"metallic"
] | null |
mp-1078686 | [
"H",
"W"
] | [
1,
1,
1,
1,
1,
1,
74,
74
] | 8 | 2 | [
[
0.5679659843444824,
0.75,
0.3964579999446869
],
[
0.4320339858531952,
0.25,
0.6035419702529907
],
[
0.09143400192260742,
0.75,
0.6427839994430542
],
[
0.9085659980773926,
0.25,
0.3572160005569458
],
[
0.0024349999148398638,
0.25,
0.848218... | {
"a": 3.257654905319214,
"b": 3.1303889751434326,
"c": 5.21630859375,
"alpha": 90,
"beta": 104.8382797241211,
"gamma": 90
} | 11 | H3W | hard_negative | false | null | 0 | 0.134131 | 0.134131 | true | [
"metallic"
] | null |
mp-1079523 | [
"O",
"Co"
] | [
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | 10 | 2 | [
[
0.32461100816726685,
0.75,
0.6679649949073792
],
[
0.6753889918327332,
0.25,
0.33203500509262085
],
[
0.19170799851417542,
0.5446379780769348,
0.7620649933815002
],
[
0.8082919716835022,
0.044638000428676605,
0.23793500661849976
],
[
0.8082919716... | {
"a": 5.500213146209717,
"b": 6.476655006408691,
"c": 5.5161004066467285,
"alpha": 90,
"beta": 90.58897399902344,
"gamma": 90
} | 11 | CoO4 | hard_negative | false | null | 0.0161 | 0.599108 | -0.044351 | false | [
"oxide"
] | null |
mp-1079786 | [
"I",
"Bi"
] | [
83,
83,
53,
53,
53,
53,
53,
53
] | 8 | 2 | [
[
0.6763229966163635,
0.75,
0.9543319940567017
],
[
0.3236770033836365,
0.25,
0.04566799849271774
],
[
0.8607820272445679,
0.41092801094055176,
0.2106820046901703
],
[
0.13921800255775452,
0.9109280109405518,
0.7893180251121521
],
[
0.1392180025577... | {
"a": 4.160429954528809,
"b": 12.534295082092285,
"c": 7.941382884979248,
"alpha": 90,
"beta": 104.36309814453125,
"gamma": 90
} | 11 | BiI3 | general_inorganic | false | null | 2.2293 | 0.086373 | -0.680014 | false | [
"halide"
] | null |
mp-1079919 | [
"Mg",
"Mn"
] | [
12,
12,
12,
12,
12,
12,
25,
25
] | 8 | 2 | [
[
0.9426059722900391,
0.25,
0.3659229874610901
],
[
0.05739400163292885,
0.75,
0.6340770125389099
],
[
0.5409889817237854,
0.25,
0.6189450025558472
],
[
0.4590109884738922,
0.75,
0.38105499744415283
],
[
0.7654250264167786,
0.25,
0.99442398... | {
"a": 4.732950210571289,
"b": 4.725153923034668,
"c": 8.672218322753906,
"alpha": 90,
"beta": 103.85530090332031,
"gamma": 90
} | 11 | Mg3Mn | hard_negative | false | null | 0 | 0.416317 | 0.416317 | true | [
"metallic"
] | null |
mp-1079939 | [
"H",
"Fe"
] | [
26,
26,
1,
1,
1,
1,
1,
1,
1,
1
] | 10 | 2 | [
[
0.5030829906463623,
0.75,
0.23566100001335144
],
[
0.4969170093536377,
0.25,
0.764339029788971
],
[
0.2063709944486618,
0.49855101108551025,
0.43123701214790344
],
[
0.793628990650177,
0.9985510110855103,
0.568763017654419
],
[
0.793628990650177,... | {
"a": 2.89684796333313,
"b": 3.6877119541168213,
"c": 4.1789045333862305,
"alpha": 90,
"beta": 102.29132080078125,
"gamma": 90
} | 11 | FeH4 | hard_negative | false | null | 0 | 0.386615 | 0.359713 | true | [
"metallic"
] | null |
mp-1080310 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
[
0.7586759924888611,
0.25,
0.1356000006198883
],
[
0.24132399260997772,
0.75,
0.8644000291824341
],
[
0.2563660144805908,
0.75,
0.3681190013885498
],
[
0.7436339855194092,
0.25,
0.6318809986114502
],
[
0.2579520046710968,
0.25,
0.068014003... | {
"a": 5.607679843902588,
"b": 5.233648777008057,
"c": 10.620262145996094,
"alpha": 90,
"beta": 90.0720443725586,
"gamma": 90
} | 11 | CeSe2 | hard_negative | false | null | 0 | 0.140537 | -1.798591 | true | [
"metallic"
] | null |
mp-1080365 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 72 | 2 | [
[
0.9393497705459595,
0.502654492855072,
0.21520929038524628
],
[
0.06065024062991142,
0.002654520096257329,
0.7847906947135925
],
[
0.06065024062991142,
0.4973454773426056,
0.7847906947135925
],
[
0.9393497705459595,
0.997345507144928,
0.21520929038524628... | {
"a": 12.52387523651123,
"b": 33.13828659057617,
"c": 16.3914852142334,
"alpha": 90,
"beta": 98.86467742919922,
"gamma": 90
} | 11 | CeSe2 | general_inorganic | false | null | 1.0405 | 0.546263 | -1.392866 | false | null | null |
mp-1080657 | [
"Si",
"S"
] | [
14,
14,
16,
16,
16,
16,
16,
16,
16,
16
] | 10 | 2 | [
[
0.38203901052474976,
0.75,
0.6516579985618591
],
[
0.6179609894752502,
0.25,
0.34834200143814087
],
[
0.2531220018863678,
0.4743120074272156,
0.8349469900131226
],
[
0.7468780279159546,
0.9743120074272156,
0.16505299508571625
],
[
0.7468780279159... | {
"a": 6.882284164428711,
"b": 4.71098518371582,
"c": 7.65731143951416,
"alpha": 90,
"beta": 93.27693176269531,
"gamma": 90
} | 11 | SiS4 | hard_negative | false | null | 0 | 0.151229 | -0.298651 | true | [
"sulfide",
"metallic"
] | null |
mp-1094276 | [
"Zr",
"Sn"
] | [
40,
40,
40,
40,
40,
40,
50,
50,
50,
50,
50,
50
] | 12 | 2 | [
[
0.44844698905944824,
0.25,
0.4087739884853363
],
[
0.9432939887046814,
0.25,
0.384768009185791
],
[
0.5515530109405518,
0.75,
0.5912259817123413
],
[
0.05670600011944771,
0.75,
0.615231990814209
],
[
0.3028309941291809,
0.25,
0.7650560140... | {
"a": 6.131442070007324,
"b": 5.493296146392822,
"c": 8.495285034179688,
"alpha": 90,
"beta": 96.56501770019531,
"gamma": 90
} | 11 | ZrSn | hard_negative | false | null | 0 | 0.30641 | -0.295734 | true | [
"metallic"
] | null |
mp-1094290 | [
"Zr",
"Sn"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
50,
50,
50,
50,
50,
50,
50,
50
] | 24 | 2 | [
[
0.2724440097808838,
0.25,
0.6026229858398438
],
[
0.26276201009750366,
0.25,
0.8453530073165894
],
[
0.04937300086021423,
0.75,
0.5676090121269226
],
[
0.028644999489188194,
0.75,
0.814732015132904
],
[
0.06777200102806091,
0.75,
0.321276... | {
"a": 8.392854690551758,
"b": 5.355432987213135,
"c": 12.695638656616211,
"alpha": 90,
"beta": 100.15611267089844,
"gamma": 90
} | 11 | Zr2Sn | hard_negative | false | null | 0 | 0.304941 | -0.264305 | true | [
"metallic"
] | null |
mp-1094346 | [
"Mg",
"Ti"
] | [
12,
12,
12,
12,
12,
12,
22,
22,
22,
22,
22,
22
] | 12 | 2 | [
[
0.468190997838974,
0.25,
0.3878990113735199
],
[
0.9765899777412415,
0.25,
0.3910770118236542
],
[
0.5318089723587036,
0.75,
0.6121010184288025
],
[
0.023409999907016754,
0.75,
0.6089230179786682
],
[
0.3111709952354431,
0.25,
0.732818007... | {
"a": 6.015511989593506,
"b": 4.777782917022705,
"c": 8.323341369628906,
"alpha": 90,
"beta": 100.41020965576172,
"gamma": 90
} | 11 | MgTi | hard_negative | false | null | 0 | 0.125709 | 0.125709 | true | [
"metallic"
] | null |
mp-1094359 | [
"Mg",
"Ti"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22
] | 24 | 2 | [
[
0.2741380035877228,
0.25,
0.09337799996137619
],
[
0.27156201004981995,
0.25,
0.3499259948730469
],
[
0.7258620262145996,
0.75,
0.9066219925880432
],
[
0.7284380197525024,
0.75,
0.6500740051269531
],
[
0.620989978313446,
0.25,
0.265911012... | {
"a": 7.9744110107421875,
"b": 4.703320026397705,
"c": 12.111255645751953,
"alpha": 90,
"beta": 100.8432388305664,
"gamma": 90
} | 11 | MgTi2 | hard_negative | false | null | 0 | 0.153678 | 0.153678 | true | [
"metallic"
] | null |
mp-1094386 | [
"Mg",
"Ti"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
22,
22,
22,
22,
22,
22,
22,
22
] | 24 | 2 | [
[
0.28218400478363037,
0.25,
0.6001160144805908
],
[
0.28619399666786194,
0.25,
0.8464840054512024
],
[
0.05872099846601486,
0.75,
0.5722460150718689
],
[
0.05642399936914444,
0.75,
0.8200669884681702
],
[
0.06408999860286713,
0.75,
0.31873... | {
"a": 8.344351768493652,
"b": 4.854538917541504,
"c": 12.43112850189209,
"alpha": 90,
"beta": 100.90970611572266,
"gamma": 90
} | 11 | Mg2Ti | hard_negative | false | null | 0 | 0.13101 | 0.13101 | true | [
"metallic"
] | null |
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