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-542239 | [
"Cs",
"Hg"
] | [
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80
] | 48 | 2 | [
[
0.8830505609512329,
0.6777382493019104,
0
],
[
0.1777382344007492,
0.6169494390487671,
0.5
],
[
0.322261780500412,
0.8830505609512329,
0
],
[
0.6169494390487671,
0.8222617506980896,
0.5
],
[
0.5,
0.5,
0
],
[
0.3830505311489105,
... | {
"a": 12.079753875732422,
"b": 12.079753875732422,
"c": 11.140655517578125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | Cs5Hg19 | hard_negative | false | null | 0 | 0 | -0.214402 | true | [
"metallic"
] | null |
mp-568953 | [
"Ag",
"Lu"
] | [
71,
71,
47,
47,
47,
47,
47,
47,
47,
47
] | 10 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5981912016868591,
0.802843451499939,
0
],
[
0.30284348130226135,
0.9018087983131409,
0.5
],
[
0.697156548500061,
0.09819118678569794,
0.5
],
[
0.40180879831314087,
0.19715651869773865,
0
... | {
"a": 6.670932769775391,
"b": 6.670932769775391,
"c": 4.168661594390869,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | LuAg4 | hard_negative | false | null | 0 | 0 | -0.229042 | true | [
"metallic"
] | null |
mp-644 | [
"K",
"Te"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 32 | 2 | [
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
],
[
0.5881904363632202,
0.7188628315925598,
0
],
[
0.7811371684074402,
0.08819043636322021,
0.5
],
[
0.2188628613948822,
0.9118095636367798,
0.5
],
[
0.4118095636367798,
0.2811371386051178,
... | {
"a": 13.769965171813965,
"b": 13.769965171813965,
"c": 6.4324774742126465,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | K5Te3 | general_inorganic | false | null | 0.1716 | 0 | -1.174004 | false | null | null |
mp-680586 | [
"Mg",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
... | 92 | 2 | [
[
0.4285758137702942,
0.23704339563846588,
0
],
[
0.5714241862297058,
0.7629566192626953,
0
],
[
0.2629566192626953,
0.9285758137702942,
0.5
],
[
0.7370433807373047,
0.07142419368028641,
0.5
],
[
0,
0,
0
],
[
0.9285758137702942,
... | {
"a": 14.832427978515625,
"b": 14.832427978515625,
"c": 10.429133415222168,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | Ce5Mg41 | hard_negative | false | null | 0 | 0.011043 | -0.027914 | true | [
"metallic"
] | null |
mp-684697 | [
"O",
"Sc"
] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 78 | 2 | [
[
0.7964335083961487,
0.3998495042324066,
0.24912449717521667
],
[
0.899322509765625,
0.2000724971294403,
0.5
],
[
0.10100200027227402,
0.8009849786758423,
0
],
[
0,
0,
0.7496280074119568
],
[
0.3009850084781647,
0.3989979922771454,
0.5
]... | {
"a": 10.020279884338379,
"b": 10.020279884338379,
"c": 8.958002090454102,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | Sc20O19 | hard_negative | false | null | 0 | 0.060336 | -3.162139 | true | [
"oxide",
"metallic"
] | null |
mp-7498 | [
"Ti",
"Te"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
52,
52,
52,
52,
52,
52,
52,
52
] | 18 | 2 | [
[
0,
0,
0
],
[
0.8138662576675415,
0.12096577137708664,
0.5
],
[
0.6209657788276672,
0.6861337423324585,
0
],
[
0.37903422117233276,
0.3138662874698639,
0
],
[
0.1861337125301361,
0.8790342211723328,
0.5
],
[
0.5,
0.5,
0.5
... | {
"a": 10.197854042053223,
"b": 10.197854042053223,
"c": 3.757974624633789,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | Ti5Te4 | hard_negative | false | null | 0 | 0 | -0.757783 | true | [
"metallic"
] | null |
mp-755633 | [
"K",
"Se"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 32 | 2 | [
[
0.7162574529647827,
0.5893355011940002,
0.5
],
[
0.9087598323822021,
0.7750827074050903,
0.5
],
[
0.08933547139167786,
0.7837425470352173,
0
],
[
0.7249172925949097,
0.40875980257987976,
0
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.... | {
"a": 12.905895233154297,
"b": 12.905895233154297,
"c": 6.070776462554932,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | K5Se3 | general_inorganic | false | null | 0.4286 | 0.03065 | -1.191293 | false | null | null |
mp-764417 | [
"O",
"Fe"
] | [
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,
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
] | 58 | 2 | [
[
0.3852519989013672,
0.8012139797210693,
0
],
[
0.8012139797210693,
0.6147480010986328,
0
],
[
0.6147480010986328,
0.19878600537776947,
0
],
[
0.19878600537776947,
0.3852519989013672,
0
],
[
0.5953850150108337,
0.20711499452590942,
0.33426... | {
"a": 6.873680114746094,
"b": 6.873680114746094,
"c": 12.974714279174805,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | Fe14O15 | general_inorganic | false | null | 1.019 | 0.058281 | -1.46213 | false | [
"oxide"
] | null |
mp-7927 | [
"N",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 18 | 2 | [
[
0.39489471912384033,
0.7831236720085144,
0
],
[
0.283123642206192,
0.10510527342557907,
0.5
],
[
0.7168763279914856,
0.8948947191238403,
0.5
],
[
0.6051052808761597,
0.2168763428926468,
0
],
[
0.8948947191238403,
0.283123642206192,
0.5
... | {
"a": 6.9349141120910645,
"b": 6.9349141120910645,
"c": 4.3114752769470215,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | Nb4N5 | hard_negative | false | null | 0 | 0.031857 | -1.120205 | true | [
"metallic"
] | null |
mp-796324 | [
"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 | [
[
0.35019099712371826,
0.834621012210846,
0
],
[
0.33462101221084595,
0.14980900287628174,
0.5
],
[
0.665378987789154,
0.8501909971237183,
0.5
],
[
0.6498090028762817,
0.16537900269031525,
0
],
[
0.8501909971237183,
0.33462101221084595,
0.5... | {
"a": 10.191287994384766,
"b": 10.191287994384766,
"c": 2.965127944946289,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | FeO2 | general_inorganic | false | null | 1.1543 | 0.179825 | -1.242751 | false | [
"oxide"
] | null |
mp-8046 | [
"N",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 18 | 2 | [
[
0.28282472491264343,
0.10542174428701401,
0.5
],
[
0.3945782482624054,
0.782824695110321,
0
],
[
0.6054217219352722,
0.21717528998851776,
0
],
[
0.717175304889679,
0.8945782780647278,
0.5
],
[
0.782824695110321,
0.6054217219352722,
0
],... | {
"a": 6.872540473937988,
"b": 6.872540473937988,
"c": 4.274952411651611,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | Ta4N5 | hard_negative | false | null | 0 | 0.057582 | -1.269137 | true | [
"metallic"
] | null |
mp-8312 | [
"As",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
33,
33,
33,
33,
33,
33,
33,
33
] | 18 | 2 | [
[
0.6317145824432373,
0.305416077375412,
0
],
[
0.194583922624588,
0.13171455264091492,
0.5
],
[
0.8054160475730896,
0.8682854175567627,
0.5
],
[
0.3682854473590851,
0.6945839524269104,
0
],
[
0,
0,
0
],
[
0.13171455264091492,
0... | {
"a": 9.84096908569336,
"b": 9.84096908569336,
"c": 3.449566125869751,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | Ta5As4 | hard_negative | false | null | 0 | 0 | -0.583565 | true | [
"metallic"
] | null |
mp-9948 | [
"V",
"Te"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
52,
52,
52,
52,
52,
52,
52,
52
] | 18 | 2 | [
[
0,
0,
0
],
[
0.839709997177124,
0.9104880094528198,
0.5
],
[
0.5895119905471802,
0.339709997177124,
0
],
[
0.4104880094528198,
0.660290002822876,
0
],
[
0.16029000282287598,
0.08951199799776077,
0.5
],
[
0.5,
0.5,
0.5
],... | {
"a": 9.695425987243652,
"b": 9.695425987243652,
"c": 3.976517915725708,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | V5Te4 | hard_negative | false | null | 0 | 0 | -0.493302 | true | [
"metallic"
] | null |
mp-1080630 | [
"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,
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,
... | 96 | 2 | [
[
0.8759621977806091,
0.8765109777450562,
0.6294590830802917
],
[
0.12403779476881027,
0.12348900735378265,
0.6294590830802917
],
[
0.8765109777450562,
0.6240378022193909,
0.37945911288261414
],
[
0.12348900735378265,
0.37596219778060913,
0.379459112882614... | {
"a": 18.688566207885742,
"b": 18.688566207885742,
"c": 8.7973051071167,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 88 | CeSe2 | hard_negative | false | null | 0.0842 | 0.150954 | -1.788174 | false | null | null |
mp-1095521 | [
"F",
"K"
] | [
19,
19,
19,
19,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 2 | [
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.6615304946899414,
0.7326375246047974,
0.40571048855781555
],
[
0.3384695053100586,
0.26736250... | {
"a": 5.473711967468262,
"b": 5.473711967468262,
"c": 13.766743659973145,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 88 | KF5 | hard_negative | false | null | 0 | 0.102407 | -0.990041 | true | [
"halide",
"metallic"
] | null |
mp-1179307 | [
"O",
"Re"
] | [
75,
75,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.13458549976348877,
0.7308635115623474,
0.3313145041465759
],
[
0.8654145002365112,
0.2691... | {
"a": 5.404272079467773,
"b": 5.404272079467773,
"c": 12.335798263549805,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 88 | ReO5 | hard_negative | false | null | 0 | 0.457135 | -1.062266 | true | [
"oxide",
"metallic"
] | null |
mp-1182806 | [
"K",
"Fe"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
26,
26,
26,
26,
26,
26,
26,
26
] | 40 | 2 | [
[
0.6785016059875488,
0.33132028579711914,
0.4417724013328552
],
[
0.32149842381477356,
0.6686797142028809,
0.4417724013328552
],
[
0.17850159108638763,
0.33132028579711914,
0.3082275986671448
],
[
0.8214983940124512,
0.6686797142028809,
0.3082275986671448... | {
"a": 12.857632637023926,
"b": 12.857632637023926,
"c": 49.87263870239258,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 88 | K4Fe | hard_negative | false | null | 0 | 1.467211 | 1.467211 | true | [
"metallic"
] | null |
mp-1208286 | [
"Br",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
90,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 24 | 2 | [
[
0,
0.25,
0.125
],
[
0,
0.75,
0.125
],
[
0.75,
0.5,
0.375
],
[
0.25,
0.5,
0.375
],
[
0.5,
0.75,
0.625
],
[
0.5,
0.25,
0.625
],
[
0.25,
0,
0.875
],
[
0.75,
0,
0.875
],
[
0.213201001286... | {
"a": 7.58595609664917,
"b": 7.58595609664917,
"c": 14.73560619354248,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 88 | ThBr2 | hard_negative | false | null | 0 | 0.302176 | -1.507162 | true | [
"halide",
"metallic"
] | null |
mp-1288 | [
"O",
"Ag"
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47,
47,
47,
47,
47,
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47,
47,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 32 | 2 | [
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[
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[
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... | {
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"alpha": 90,
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"gamma": 90
} | 88 | AgO | general_inorganic | false | null | 0.1826 | 0.04718 | -0.395391 | false | [
"oxide"
] | null |
mp-1498 | [
"Al",
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... | 116 | 2 | [
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[
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} | 88 | Al21Pd8 | hard_negative | false | null | 0 | 0 | -0.566392 | true | [
"metallic"
] | null |
mp-1982 | [
"Al",
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13,
13,
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... | 116 | 2 | [
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[
0.05... | {
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} | 88 | Al21Pt8 | hard_negative | false | null | 0 | 0 | -0.827575 | true | [
"metallic"
] | null |
mp-27205 | [
"Cl",
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17,
17,
17,
17,
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17,
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17
] | 24 | 2 | [
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[
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[
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"alpha": 90,
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} | 88 | TlCl2 | general_inorganic | false | null | 2.2468 | 0 | -1.225643 | false | [
"halide"
] | null |
mp-30936 | [
"B",
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9... | 88 | 2 | [
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[
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} | 88 | B5F6 | general_inorganic | false | null | 3.297 | 0.168904 | -1.960302 | false | [
"halide"
] | null |
mp-510 | [
"O",
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... | 96 | 2 | [
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[
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} | 88 | TaO2 | general_inorganic | false | null | 0.4284 | 0.06879 | -3.054669 | false | [
"oxide"
] | null |
mp-541103 | [
"F",
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... | 80 | 2 | [
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[
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"alpha": 90,
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"gamma": 90
} | 88 | MnF4 | general_inorganic | false | null | 1.3254 | 0 | -2.396533 | false | [
"halide"
] | null |
mp-557057 | [
"O",
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] | 48 | 2 | [
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[
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} | 88 | NbO2 | general_inorganic | false | null | 0.2824 | 0 | -2.897628 | false | [
"oxide"
] | null |
mp-567431 | [
"Cl",
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[
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"alpha": 90,
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"gamma": 90
} | 88 | ThCl4 | general_inorganic | false | null | 3.6452 | 0 | -2.419985 | false | [
"halide"
] | null |
mp-570363 | [
"Li",
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14,
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14
] | 32 | 2 | [
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[
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0.000958000018727034... | {
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"alpha": 90,
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} | 88 | LiSi | electrolyte_relevant | true | 16 | 1.3839 | 0.217881 | 0.043563 | false | [
"li",
"electrolyte_candidate"
] | null |
mp-574266 | [
"Mg",
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] | 32 | 2 | [
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[
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"alpha": 90,
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} | 88 | MgGa | hard_negative | false | null | 0 | 0 | -0.133223 | true | [
"metallic"
] | null |
mp-581457 | [
"Rb",
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... | 124 | 2 | [
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[
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"alpha": 90,
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} | 88 | Rb15Hg16 | hard_negative | false | null | 0 | 0 | -0.220794 | true | [
"metallic"
] | null |
mp-582201 | [
"Ge",
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... | 116 | 2 | [
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[
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"alpha": 90,
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} | 88 | Ge8Pd21 | hard_negative | false | null | 0 | 0 | -0.480712 | true | [
"metallic"
] | null |
mp-634430 | [
"O",
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[
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"alpha": 90,
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} | 88 | VO2 | hard_negative | false | null | 0 | 0.41991 | -2.102558 | true | [
"oxide",
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] | null |
mp-649729 | [
"O",
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... | 96 | 2 | [
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[
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... | {
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} | 88 | NbO2 | general_inorganic | false | null | 0.1889 | 0.310908 | -2.58672 | false | [
"oxide"
] | null |
mp-9918 | [
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] | 32 | 2 | [
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[
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"alpha": 90,
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} | 88 | LiGe | hard_negative | true | 16 | 0 | 0 | -0.280801 | true | [
"li",
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] | null |
mp-995224 | [
"C",
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] | 48 | 2 | [
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[
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0.6771479845046997,
0.5647680163383484
... | {
"a": 9.329427719116211,
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"c": 7.759995937347412,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 88 | CO2 | general_inorganic | false | null | 5.0144 | 0.297465 | -1.471258 | false | [
"oxide"
] | null |
mp-1015026 | [
"N",
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24,
24,
24,
24,
24,
24,
24,
24,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 24 | 2 | [
[
0.4958910048007965,
0.45974200963974,
0.9974009990692139
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[
0.4958910048007965,
0.54025799036026,
0.49740099906921387
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[
0.541785478591919,
0.08539450168609619,
0.9155120253562927
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[
0.541785478591919,
0.9146054983139038,
0.41551199555397034
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... | {
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"b": 8.870260238647461,
"c": 5.850142955780029,
"alpha": 90,
"beta": 100.23880767822266,
"gamma": 90
} | 9 | CrN2 | hard_negative | false | null | 0 | 0.445338 | -0.05412 | true | [
"metallic"
] | null |
mp-1080257 | [
"Se",
"Ce"
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58,
58,
58,
58,
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58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 24 | 2 | [
[
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0.4600735008716583,
0.9986640214920044
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[
0.49647650122642517,
0.5399265289306641,
0.498663991689682
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[
0.5484799742698669,
0.08514799922704697,
0.9152050018310547
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[
0.5484799742698669,
0.9148520231246948,
0.4152050018310547
... | {
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"c": 9.074889183044434,
"alpha": 90,
"beta": 100.2343978881836,
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} | 9 | CeSe2 | general_inorganic | false | null | 0.8553 | 0.525559 | -1.41357 | false | null | null |
mp-1080362 | [
"Se",
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] | [
58,
58,
58,
58,
58,
58,
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58,
58,
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58,
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58,
58,
58,
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58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
... | 144 | 2 | [
[
0.050297096371650696,
0.9577809572219849,
0.06410781294107437
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[
0.5502970814704895,
0.5422190427780151,
0.5641078352928162
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[
0.20301982760429382,
0.551838219165802,
0.23635928332805634
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[
0.7030198574066162,
0.948161780834198,
0.7363592982292175
... | {
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"c": 40.61061096191406,
"alpha": 90,
"beta": 105.8490219116211,
"gamma": 90
} | 9 | CeSe2 | general_inorganic | false | null | 1.009 | 0.542808 | -1.39632 | false | null | null |
mp-1097042 | [
"N",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
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24,
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24,
24,
24,
24,
24,
24,
24,
24,
24,
7,
7,
7,
7,
7,
7,
... | 144 | 2 | [
[
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0.519651472568512,
0.06450600177049637
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[
0.041104499250650406,
0.980348527431488,
0.5645059943199158
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[
0.7028545141220093,
0.9842044711112976,
0.23342600464820862
],
[
0.20285449922084808,
0.5157955288887024,
0.7334259748458862
... | {
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"c": 26.615982055664062,
"alpha": 90,
"beta": 104.4390640258789,
"gamma": 90
} | 9 | CrN2 | hard_negative | false | null | 0.0643 | 0.345293 | -0.154165 | false | null | null |
mp-1101086 | [
"Se",
"Ag"
] | [
47,
47,
47,
47,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 24 | 2 | [
[
0.8504850268363953,
0.4837090075016022,
0.29544100165367126
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[
0.3504849970340729,
0.016290999948978424,
0.7954409718513489
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[
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0.9837089776992798,
0.29544100165367126
],
[
0.8504850268363953,
0.5162910223007202,
0.7954409718513489... | {
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"c": 6.909961223602295,
"alpha": 90,
"beta": 121.19168853759766,
"gamma": 90
} | 9 | AgSe5 | hard_negative | false | null | 0 | 0.147281 | 0.102818 | true | [
"metallic"
] | null |
mp-1101861 | [
"Mg",
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] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
28,
28,
28,
28,
28,
28,
28,
28
] | 24 | 2 | [
[
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0.500142514705658,
0.6716330051422119
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[
0.880982518196106,
0.49985748529434204,
0.17163300514221191
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[
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0.002445500111207366,
0.664546012878418
],
[
0.8753554821014404,
0.9975544810295105,
0.16454599797725677
... | {
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"b": 6.056502819061279,
"c": 6.0751118659973145,
"alpha": 90,
"beta": 115.65235137939453,
"gamma": 90
} | 9 | Mg2Ni | hard_negative | false | null | 0 | 0.224667 | 0.071634 | true | [
"metallic"
] | null |
mp-1102371 | [
"N",
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] | [
56,
56,
56,
56,
56,
56,
56,
56,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 24 | 2 | [
[
0.2490299940109253,
0.5854979753494263,
0.5529469847679138
],
[
0.2490299940109253,
0.41450199484825134,
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[
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0.6364365220069885,
0.8043980002403259
],
[
0.8186535239219666,
0.36356350779533386,
0.3043980002403259
... | {
"a": 8.62022590637207,
"b": 12.439350128173828,
"c": 6.776462554931641,
"alpha": 90,
"beta": 123.53462982177734,
"gamma": 90
} | 9 | BaN2 | hard_negative | false | null | 0 | 2.056778 | 1.305075 | true | [
"metallic"
] | null |
mp-1105127 | [
"P",
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25,
25,
25,
25,
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25,
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15,
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15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 40 | 2 | [
[
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[
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[
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[
0.9937164783477783,
0.8998115062713623,
0.7538849711418152
... | {
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"c": 10.882265090942383,
"alpha": 90,
"beta": 93.7549057006836,
"gamma": 90
} | 9 | MnP4 | general_inorganic | false | null | 0.5336 | 0.001445 | -0.358034 | false | null | null |
mp-11674 | [
"Al",
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13,
13,
13,
13,
13,
13,
13,
13,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 20 | 2 | [
[
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0.5953567028045654,
0.1287270188331604
],
[
0.04180382937192917,
0.40464332699775696,
0.6287270188331604
],
[
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0.06559746712446213,
0.1173233911395073
],
[
0.20033758878707886,
0.9344025254249573,
0.61732339859008... | {
"a": 11.783712387084961,
"b": 6.776034832000732,
"c": 7.380781650543213,
"alpha": 90,
"beta": 121.0093002319336,
"gamma": 90
} | 9 | Al2Se3 | general_inorganic | false | null | 1.8004 | 0 | -1.008824 | false | null | null |
mp-1178239 | [
"O",
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] | [
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 2 | [
[
0.4949919879436493,
0.1681479960680008,
0.025741999968886375
],
[
0.014876999892294407,
0.9942830204963684,
0.7733330130577087
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[
0.014876999892294407,
0.005716999992728233,
0.27333301305770874
],
[
0.4949919879436493,
0.8318520188331604,
0.52574199438... | {
"a": 3.42861008644104,
"b": 5.904257774353027,
"c": 10.535867691040039,
"alpha": 90,
"beta": 90.29996490478516,
"gamma": 90
} | 9 | FeO | hard_negative | false | null | 0 | 0.300067 | -1.181452 | true | [
"oxide",
"metallic"
] | null |
mp-1178828 | [
"O",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
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8,
8,
8,
8,
8,
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8,
8,
8
] | 44 | 2 | [
[
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0.33168599009513855
],
[
0.8266465067863464,
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[
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],
[
0.6750530004501343,
0.490678995847702,
0.6724410057067871
... | {
"a": 19.470155715942383,
"b": 2.873241901397705,
"c": 10.436671257019043,
"alpha": 90,
"beta": 101.79258728027344,
"gamma": 90
} | 9 | V3O8 | hard_negative | false | null | 0.0773 | 0.174524 | -2.010451 | false | [
"oxide"
] | null |
mp-1181699 | [
"O",
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] | [
17,
17,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 2 | [
[
0.2888430058956146,
0.8680149912834167,
0.42156198620796204
],
[
0.2888430058956146,
0.13198499381542206,
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[
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0.42156198620796204
],
[
0.7888429760932922,
0.6319850087165833,
0.9215620160102844... | {
"a": 6.7218098640441895,
"b": 7.835000038146973,
"c": 6.512400150299072,
"alpha": 90,
"beta": 111.78958129882812,
"gamma": 90
} | 9 | ClO3 | hard_negative | false | null | 0 | 0.434404 | 0.095188 | true | [
"oxide",
"halide",
"metallic"
] | null |
mp-1182643 | [
"O",
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15,
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8,
8,
8,
8,
8,
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8,
8,
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8,
8
] | 56 | 2 | [
[
0.6700965166091919,
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],
[
0.6700965166091919,
0.010886499658226967,
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],
[
0.6777229905128479,
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0.50245600938797
],
[
0.6777229905128479,
0.6897050142288208,
0.0024560000747442245
... | {
"a": 12.537314414978027,
"b": 20.269590377807617,
"c": 9.91110897064209,
"alpha": 90,
"beta": 114.02416229248047,
"gamma": 90
} | 9 | P2O5 | hard_negative | false | null | 0.0701 | 1.571771 | -0.877275 | false | [
"oxide",
"phosphate"
] | null |
mp-1191893 | [
"P",
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15,
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15,
15,
15,
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15
] | 48 | 2 | [
[
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],
[
0.7138714790344238,
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],
[
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],
[
0.8167905211448669,
0.45798951387405396,
0.3837479948997... | {
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"b": 13.580123901367188,
"c": 8.533914566040039,
"alpha": 90,
"beta": 134.6210479736328,
"gamma": 90
} | 9 | CeP2 | hard_negative | false | null | 0 | 0.041231 | -1.156085 | true | [
"metallic"
] | null |
mp-1203031 | [
"S",
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50,
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16,
16,
16,
16,
16,
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16,
16,
... | 80 | 2 | [
[
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],
[
0.6065185070037842,
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[
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],
[
0.9676600098609924,
0.535485029220581,
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... | {
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"b": 13.28098201751709,
"c": 16.062650680541992,
"alpha": 90,
"beta": 108.17548370361328,
"gamma": 90
} | 9 | Sn3S7 | hard_negative | false | null | 0 | 0.271555 | -0.155018 | true | [
"sulfide",
"metallic"
] | null |
mp-1220143 | [
"O",
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28,
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8,
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8
] | 20 | 2 | [
[
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],
[
0.7545924782752991,
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],
[
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],
[
0.25459250807762146,
0.08370649814605713,
0.0092059997841... | {
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"c": 5.989075183868408,
"alpha": 90,
"beta": 123.09320831298828,
"gamma": 90
} | 9 | Ni2O3 | hard_negative | false | null | 0 | 0.391113 | -0.585854 | true | [
"oxide",
"metallic"
] | null |
mp-1224485 | [
"Se",
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] | 40 | 2 | [
[
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[
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],
[
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],
[
0.2507525086402893,
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]... | {
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"c": 13.05814266204834,
"alpha": 90,
"beta": 106.50732421875,
"gamma": 90
} | 9 | Hf2Se3 | hard_negative | false | null | 0 | 0 | -1.457324 | true | [
"metallic"
] | null |
mp-1225858 | [
"S",
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] | [
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26,
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16,
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16,
... | 92 | 2 | [
[
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],
[
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[
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} | 9 | Fe11S12 | hard_negative | false | null | 0 | 0.170465 | -0.59872 | true | [
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mp-1227568 | [
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mp-1228491 | [
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} | 9 | Al2S3 | general_inorganic | false | null | 3.0435 | 0 | -1.236956 | false | [
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mp-1228524 | [
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} | 9 | Al2Te3 | general_inorganic | false | null | 1.3222 | 0.014949 | -0.544076 | false | null | null |
mp-1277117 | [
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mp-1873967 | [
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} | 9 | VF4 | general_inorganic | false | null | 2.2804 | 0.349728 | -2.687734 | false | [
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mp-1974803 | [
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} | 9 | H2O | general_inorganic | false | null | 5.5882 | 0.00038 | -1.279623 | false | [
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mp-22869 | [
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} | 9 | ClO3 | general_inorganic | false | null | 1.2103 | 0 | -0.339216 | false | [
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mp-2804 | [
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} | 9 | LaP2 | general_inorganic | false | null | 0.5563 | 0 | -1.260728 | false | null | null |
mp-29500 | [
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} | 9 | Ge7F16 | general_inorganic | false | null | 4.4142 | 0.000211 | -2.25423 | false | [
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mp-29815 | [
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} | 9 | LaAs2 | general_inorganic | false | null | 0.5974 | 0.000679 | -1.242565 | false | null | null |
mp-32616 | [
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} | 9 | Ga2S3 | general_inorganic | false | null | 1.8097 | 0.000462 | -0.797052 | false | [
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mp-344 | [
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} | 9 | BN | general_inorganic | false | null | 3.5767 | 0.219434 | -1.193545 | false | null | null |
mp-38970 | [
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} | 9 | Ga2Te3 | general_inorganic | false | null | 0.6375 | 0 | -0.402236 | false | null | null |
mp-530081 | [
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[
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} | 9 | Mo15N16 | hard_negative | false | null | 0 | 0 | -0.537983 | true | [
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mp-553955 | [
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} | 9 | V2O3 | general_inorganic | false | null | 0.4111 | 0.702996 | -1.831552 | false | [
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mp-555147 | [
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} | 9 | SiO2 | general_inorganic | false | null | 5.3545 | 0.081409 | -3.191422 | false | [
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mp-582549 | [
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} | 9 | In2Te5 | general_inorganic | false | null | 0.8878 | 0.00119 | -0.326164 | false | null | null |
mp-608072 | [
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] | 32 | 2 | [
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} | 9 | SrIn | hard_negative | false | null | 0 | 0 | -0.420071 | true | [
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mp-608321 | [
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mp-640556 | [
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mp-652621 | [
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mp-660594 | [
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mp-673633 | [
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mp-680731 | [
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mp-726080 | [
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mp-752600 | [
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mp-752616 | [
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} | 9 | Mn3F8 | general_inorganic | false | null | 0.9143 | 0.078293 | -2.741666 | false | [
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mp-600054 | [
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mp-1097757 | [
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mp-1102227 | [
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mp-1179529 | [
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mp-1196036 | [
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mp-1196829 | [
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} | 92 | Ce5Si4 | hard_negative | false | null | 0 | 0.00634 | -0.693212 | true | [
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mp-1198479 | [
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mp-1200749 | [
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} | 92 | Zr5Ge4 | hard_negative | false | null | 0 | 0 | -0.928106 | true | [
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mp-12112 | [
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[
0.8471505641937256,
0.37208014726638794,
0.5481674075126648
],
[
0.347150593996048,
0.12791983783245087,
0.2018326073884964
... | {
"a": 5.291822910308838,
"b": 5.291822910308838,
"c": 19.796077728271484,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 92 | CdP2 | general_inorganic | false | null | 1.4562 | 0.000001 | -0.181319 | false | null | null |
mp-1304 | [
"Si",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 36 | 2 | [
[
0.35464197397232056,
0.5013574361801147,
0.3766174614429474
],
[
0.8546419739723206,
0.9986425638198853,
0.3733825385570526
],
[
0.0013574600452557206,
0.14535802602767944,
0.1266174465417862
],
[
0.9986425638198853,
0.8546419739723206,
0.626617431640625... | {
"a": 7.142980575561523,
"b": 7.142980575561523,
"c": 13.049869537353516,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 92 | Zr5Si4 | hard_negative | false | null | 0 | 0.000077 | -0.95523 | true | [
"metallic"
] | null |
mp-14587 | [
"P",
"Zn"
] | [
30,
30,
30,
30,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 20 | 2 | [
[
0.8019800186157227,
0.8019800186157227,
0.5
],
[
0.6980199813842773,
0.30197998881340027,
0.75
],
[
0.30197998881340027,
0.6980199813842773,
0.25
],
[
0.19801999628543854,
0.19801999628543854,
0
],
[
0.9238809943199158,
0.3198310136795044,
... | {
"a": 5.045906066894531,
"b": 5.045906066894531,
"c": 14.633667945861816,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 92 | ZnP4 | general_inorganic | false | null | 0.9663 | 0.063426 | -0.12583 | false | null | null |
mp-17216 | [
"Si",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 36 | 2 | [
[
0.5008023977279663,
0.6462057828903198,
0.6263946294784546
],
[
0.0008023899863474071,
0.8537942171096802,
0.12360536307096481
],
[
0.14620578289031982,
0.9991976022720337,
0.3763946294784546
],
[
0.8537942171096802,
0.0008023899863474071,
0.876394629478... | {
"a": 7.033514022827148,
"b": 7.033514022827148,
"c": 12.82076358795166,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 92 | Hf5Si4 | hard_negative | false | null | 0 | 0.007586 | -0.841583 | true | [
"metallic"
] | null |
mp-18345 | [
"Si",
"La"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 36 | 2 | [
[
0.8738319873809814,
0.9771373867988586,
0.3749833405017853
],
[
0.37383201718330383,
0.5228626132011414,
0.3750166594982147
],
[
0.47713735699653625,
0.6261680126190186,
0.12498333305120468
],
[
0.5228626132011414,
0.37383201718330383,
0.6249833106994629... | {
"a": 8.046021461486816,
"b": 8.046021461486816,
"c": 15.695808410644531,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 92 | La5Si4 | hard_negative | false | null | 0 | 0 | -0.771809 | true | [
"metallic"
] | null |
mp-23939 | [
"H",
"O"
] | [
1,
1,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 2 | [
[
0.6454200148582458,
0.18473100662231445,
0.49306100606918335
],
[
0.35457998514175415,
0.8152689933776855,
0.9930610060691833
],
[
0.18473100662231445,
0.6454200148582458,
0.5069389939308167
],
[
0.6847310066223145,
0.8545799851417542,
0.2430610060691833... | {
"a": 3.331835985183716,
"b": 3.331835985183716,
"c": 11.29810619354248,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 92 | H2O2 | general_inorganic | false | null | 4.1497 | 0.109677 | -0.850326 | false | [
"oxide"
] | null |
mp-2782 | [
"P",
"Zn"
] | [
30,
30,
30,
30,
30,
30,
30,
30,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 24 | 2 | [
[
0.6550999879837036,
0.13689258694648743,
0.05088917165994644
],
[
0.3631074130535126,
0.1551000028848648,
0.30088916420936584
],
[
0.6368926167488098,
0.8449000120162964,
0.8008891940116882
],
[
0.1551000028848648,
0.3631074130535126,
0.6991108059883118
... | {
"a": 5.034404754638672,
"b": 5.034404754638672,
"c": 18.367687225341797,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 92 | ZnP2 | general_inorganic | false | null | 1.462 | 0.000005 | -0.31542 | false | null | null |
mp-28227 | [
"Ni",
"As"
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
33,
33,
33,
33,
33,
33,
33,
33,
33,
... | 76 | 2 | [
[
0.12296036630868912,
0.3732714056968689,
0.2682933509349823
],
[
0.1267285943031311,
0.6229603886604309,
0.5182933211326599
],
[
0.8732714056968689,
0.3770396411418915,
0.01829334907233715
],
[
0.6229603886604309,
0.1267285943031311,
0.4817066490650177
... | {
"a": 6.816098213195801,
"b": 6.816098213195801,
"c": 21.812910079956055,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 92 | Ni11As8 | hard_negative | false | null | 0 | 0 | -0.307935 | true | [
"metallic"
] | null |
mp-28320 | [
"I",
"Pt"
] | [
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 44 | 2 | [
[
0.6168054938316345,
0.1313038468360901,
0.51610267162323
],
[
0.3831945061683655,
0.8686961531639099,
0.01610266976058483
],
[
0.3686961531639099,
0.11680547893047333,
0.26610267162323
],
[
0.6313038468360901,
0.8831945061683655,
0.76610267162323
],
... | {
"a": 12.056224822998047,
"b": 12.056224822998047,
"c": 10.913450241088867,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 92 | Pt3I8 | general_inorganic | false | null | 0.8004 | 0 | -0.429264 | false | [
"halide"
] | null |
mp-355 | [
"Si",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 36 | 2 | [
[
0.4813849627971649,
0.37268877029418945,
0.12505030632019043
],
[
0.9813849925994873,
0.12731121480464935,
0.6249496936798096
],
[
0.8726887702941895,
0.018615029752254486,
0.8750503063201904
],
[
0.12731121480464935,
0.9813849925994873,
0.37505030632019... | {
"a": 7.90158748626709,
"b": 7.90158748626709,
"c": 15.155070304870605,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 92 | Nd5Si4 | hard_negative | false | null | 0 | 0 | -0.766747 | true | [
"metallic"
] | null |
mp-505527 | [
"Si",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 36 | 2 | [
[
0.9958622455596924,
0.1490899622440338,
0.6220688223838806
],
[
0.3509100377559662,
0.49586227536201477,
0.8720688223838806
],
[
0.6490899324417114,
0.5041377544403076,
0.3720687925815582
],
[
0.49586227536201477,
0.3509100377559662,
0.12793120741844177
... | {
"a": 6.68896484375,
"b": 6.68896484375,
"c": 12.157604217529297,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 92 | Ti5Si4 | hard_negative | false | null | 0 | 0 | -0.808111 | true | [
"metallic"
] | null |
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