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-1178808 | [
"V",
"Ir"
] | [
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,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
... | 64 | 2 | [
[
0,
0.8688169717788696,
0.22720099985599518
],
[
0,
0.13118299841880798,
0.22720099985599518
],
[
0.5,
0.11884249746799469,
0.7301135063171387
],
[
0.5,
0.8811575174331665,
0.7301135063171387
],
[
0,
0.8679699897766113,
0.5
],
[
0,... | {
"a": 7.187603950500488,
"b": 11.126996040344238,
"c": 11.179424285888672,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | VIr | hard_negative | false | null | 0 | 0.016098 | -0.592486 | true | [
"metallic"
] | null |
mp-1179691 | [
"N",
"Rb"
] | [
37,
37,
7,
7
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0,
0.5,
0.5
]
] | {
"a": 4.140178203582764,
"b": 4.581230163574219,
"c": 6.039738178253174,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | RbN | hard_negative | false | null | 0 | 1.33075 | 1.23728 | true | [
"metallic"
] | null |
mp-1181334 | [
"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,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 34 | 2 | [
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.8920... | {
"a": 6.347867965698242,
"b": 7.6802659034729,
"c": 8.003111839294434,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | Fe4O13 | hard_negative | false | null | 0 | 0.674569 | -0.329602 | true | [
"oxide",
"metallic"
] | null |
mp-11814 | [
"Rb",
"Au"
] | [
37,
37,
37,
37,
79,
79,
79,
79,
79,
79
] | 10 | 2 | [
[
0,
0,
0.3030969500541687
],
[
0.5,
0.5,
0.1969030350446701
],
[
0.5,
0.5,
0.8030969500541687
],
[
0,
0,
0.6969030499458313
],
[
0,
0.2521475553512573,
0
],
[
0,
0.7478524446487427,
0
],
[
0.5,
0,
0
],
[... | {
"a": 4.991657257080078,
"b": 5.537533283233643,
"c": 10.545538902282715,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | Rb2Au3 | hard_negative | false | null | 0 | 0 | -0.298639 | true | [
"metallic"
] | null |
mp-1181754 | [
"Cu",
"As"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 28 | 2 | [
[
0.5,
0.3575280010700226,
0.9348919987678528
],
[
0,
0.14247199892997742,
0.5651080012321472
],
[
0,
0.8575279712677002,
0.5651080012321472
],
[
0.5,
0.6424720287322998,
0.9348919987678528
],
[
0.5,
0.5,
0.8077430129051208
],
[
0,
... | {
"a": 2.9075419902801514,
"b": 8.974218368530273,
"c": 19.635351181030273,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | Cu3As4 | hard_negative | false | null | 0 | 0.312335 | 0.312335 | true | [
"metallic"
] | null |
mp-1185758 | [
"Mg",
"As"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
33,
33,
33,
33
] | 12 | 2 | [
[
0,
0,
0.8027679920196533
],
[
0.5,
0.7449589967727661,
0
],
[
0.5,
0.2550410032272339,
0
],
[
0.5,
0.5,
0.6972320079803467
],
[
0.5,
0.5,
0.3027679920196533
],
[
0,
0.2449589967727661,
0.5
],
[
0,
0.75504100322... | {
"a": 3.8345260620117188,
"b": 5.60922384262085,
"c": 11.90944766998291,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | Mg2As | hard_negative | false | null | 0 | 0.174051 | -0.482245 | true | [
"metallic"
] | null |
mp-1185772 | [
"Mg",
"P"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
15,
15,
15,
15
] | 12 | 2 | [
[
0.5,
0,
0.7962459921836853
],
[
0.5,
0.24239850044250488,
0.5
],
[
0.5,
0.7576014995574951,
0.5
],
[
0,
0.5,
0.7037540078163147
],
[
0,
0.5,
0.2962459921836853
],
[
0,
0.7423985004425049,
0
],
[
0,
0.2576014995... | {
"a": 3.744399070739746,
"b": 5.4663615226745605,
"c": 11.519758224487305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | Mg2P | hard_negative | false | null | 0 | 0.204775 | -0.33498 | true | [
"metallic"
] | null |
mp-1185773 | [
"Mg",
"Sb"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
51,
51,
51,
51
] | 12 | 2 | [
[
0,
0.25214898586273193,
0
],
[
0,
0.5,
0.6749759912490845
],
[
0.5,
0,
0.8250240087509155
],
[
0,
0.7478510141372681,
0
],
[
0.5,
0.7521489858627319,
0.5
],
[
0.5,
0,
0.17497600615024567
],
[
0,
0.5,
0.3250... | {
"a": 4.035152912139893,
"b": 5.9628801345825195,
"c": 12.397361755371094,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | Mg2Sb | hard_negative | false | null | 0 | 0.114911 | -0.241865 | true | [
"metallic"
] | null |
mp-1191287 | [
"Si",
"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,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 44 | 2 | [
[
0.5,
0.5,
0.15122349560260773
],
[
0,
0,
0.3487764894962311
],
[
0.7531949877738953,
0,
0
],
[
0.24680499732494354,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.25,
... | {
"a": 4.933609962463379,
"b": 8.048133850097656,
"c": 14.890436172485352,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | V6Si5 | hard_negative | false | null | 0 | 0.099224 | -0.468821 | true | [
"metallic"
] | null |
mp-1191564 | [
"Ti",
"Ge"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 44 | 2 | [
[
0.5,
0.5,
0.15369699895381927
],
[
0,
0,
0.34630298614501953
],
[
0.7540500164031982,
0,
0
],
[
0.24594999849796295,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.25,... | {
"a": 5.414568901062012,
"b": 8.418856620788574,
"c": 16.001468658447266,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | Ti6Ge5 | hard_negative | false | null | 0 | 0.149276 | -0.568976 | true | [
"metallic"
] | null |
mp-1192223 | [
"Nb",
"Sn"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 44 | 2 | [
[
0,
0,
0.6540636420249939
],
[
0.5,
0.5,
0.8459363579750061
],
[
0.7584733963012695,
0,
0
],
[
0.24152661859989166,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.75,
... | {
"a": 5.676105976104736,
"b": 9.284666061401367,
"c": 16.92799949645996,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | Nb6Sn5 | hard_negative | false | null | 0 | 0 | -0.182847 | true | [
"metallic"
] | null |
mp-1193479 | [
"O",
"U"
] | [
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
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,
8
] | 56 | 2 | [
[
0,
0.6804069876670837,
0.26773500442504883
],
[
0,
0.31959301233291626,
0.7322649955749512
],
[
0,
0.6804069876670837,
0.7322649955749512
],
[
0,
0.31959301233291626,
0.26773500442504883
],
[
0.5,
0.5,
0.7382929921150208
],
[
0.5,... | {
"a": 7.259252071380615,
"b": 11.37618637084961,
"c": 14.88687801361084,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | U3O11 | hard_negative | false | null | 0 | 0.640171 | -2.455983 | true | [
"oxide",
"metallic"
] | null |
mp-1206704 | [
"Mo",
"Pd"
] | [
42,
42,
46,
46,
46,
46
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.33479687571525574
],
[
0.5,
0.5,
0.16520312428474426
],
[
0.5,
0.5,
0.8347969055175781
],
[
0,
0,
0.6652030944824219
]
] | {
"a": 2.747072696685791,
"b": 3.9440696239471436,
"c": 8.227619171142578,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | MoPd2 | hard_negative | false | null | 0 | 0 | -0.078044 | true | [
"metallic"
] | null |
mp-1206884 | [
"N",
"K"
] | [
19,
19,
7,
7,
7,
7
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.6150569915771484,
0
],
[
0.5,
0.38494300842285156,
0
],
[
0,
0.11505699902772903,
0.5
],
[
0,
0.8849430084228516,
0.5
]
] | {
"a": 4.163818836212158,
"b": 5.161007881164551,
"c": 5.941889762878418,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | KN2 | hard_negative | false | null | 0 | 0.040549 | -0.155995 | true | [
"metallic"
] | null |
mp-1207654 | [
"Zr",
"Os"
] | [
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,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
... | 142 | 2 | [
[
0.30841800570487976,
0.11274950206279755,
0.17932049930095673
],
[
0.19158199429512024,
0.38725051283836365,
0.3206794857978821
],
[
0.6915820240974426,
0.8872504830360413,
0.17932049930095673
],
[
0.19158199429512024,
0.6127495169639587,
0.3206794857978... | {
"a": 14.085428237915039,
"b": 14.273283958435059,
"c": 14.788348197937012,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | Zr54Os17 | hard_negative | false | null | 0 | 0.009391 | -0.313899 | true | [
"metallic"
] | null |
mp-1209415 | [
"C",
"Rb"
] | [
37,
37,
37,
37,
37,
37,
37,
37,
6,
6
] | 10 | 2 | [
[
0.5,
0.7454839944839478,
0
],
[
0.5,
0.25451600551605225,
0
],
[
0,
0.5,
0.6931329965591431
],
[
0,
0.5,
0.30686700344085693
],
[
0,
0.24548399448394775,
0.5
],
[
0,
0.7545160055160522,
0.5
],
[
0.5,
0,
0.1... | {
"a": 4.0609917640686035,
"b": 10.221046447753906,
"c": 13.232151985168457,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | Rb4C | hard_negative | false | null | 0 | 0.99008 | 0.982817 | true | [
"metallic"
] | null |
mp-1210106 | [
"C",
"Na"
] | [
11,
11,
6,
6,
6,
6
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.6294260025024414,
0
],
[
0.5,
0.3705739974975586,
0
],
[
0,
0.1294260025024414,
0.5
],
[
0,
0.8705739974975586,
0.5
]
] | {
"a": 4.121554851531982,
"b": 4.883800029754639,
"c": 5.213044166564941,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | NaC2 | hard_negative | false | null | 0.0203 | 1.392372 | 1.392372 | false | null | null |
mp-12108 | [
"V",
"Pt"
] | [
23,
23,
78,
78,
78,
78
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.16067011654376984
],
[
0,
0,
0.33932989835739136
],
[
0,
0,
0.6606701016426086
],
[
0.5,
0.5,
0.8393298983573914
]
] | {
"a": 2.7222235202789307,
"b": 3.804788827896118,
"c": 8.369070053100586,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | VPt2 | hard_negative | false | null | 0 | 0 | -0.543644 | true | [
"metallic"
] | null |
mp-1211615 | [
"C",
"K"
] | [
19,
19,
6,
6,
6,
6
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.11992199718952179,
0.5
],
[
0,
0.8800780177116394,
0.5
],
[
0.5,
0.6199219822883606,
0
],
[
0.5,
0.380077987909317,
0
]
] | {
"a": 4.621932029724121,
"b": 5.268363952636719,
"c": 6.133689880371094,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | KC2 | hard_negative | false | null | 0 | 1.331891 | 1.297219 | true | [
"metallic"
] | null |
mp-1213691 | [
"C",
"Cs"
] | [
55,
55,
55,
55,
55,
55,
55,
55,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
... | 128 | 2 | [
[
0,
0.20767399668693542,
0.5
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[
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0
],
[
0,
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0.5
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[
0,
0.5,
0.75... | {
"a": 11.523963928222656,
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"alpha": 90,
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"gamma": 90
} | 71 | CsC15 | hard_negative | false | null | 0 | 0.274853 | 0.251982 | true | [
"metallic"
] | null |
mp-1213865 | [
"Al",
"Ce"
] | [
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58,
58,
58,
58,
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13,
13,
13,
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13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 28 | 2 | [
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[
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... | {
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"alpha": 90,
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} | 71 | Ce3Al11 | hard_negative | false | null | 0 | 0 | -0.402333 | true | [
"metallic"
] | null |
mp-1216910 | [
"O",
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92,
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92,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 2 | [
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[
0.5,... | {
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"alpha": 90,
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} | 71 | U3O7 | hard_negative | false | null | 0 | 0.17586 | -3.552164 | true | [
"oxide",
"metallic"
] | null |
mp-1217599 | [
"C",
"Tb"
] | [
65,
65,
6,
6,
6,
6
] | 6 | 2 | [
[
0,
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0
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[
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} | 71 | TbC2 | hard_negative | false | null | 0 | 0.12209 | -0.246988 | true | [
"metallic"
] | null |
mp-1219002 | [
"O",
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50,
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8,
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8,
8,
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8,
8,
8,
8,
8,
8,
8,
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8
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[
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"alpha": 90,
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} | 71 | Sn3O8 | hard_negative | false | null | 0 | 0.454072 | -1.270231 | true | [
"oxide",
"metallic"
] | null |
mp-1219283 | [
"Sr",
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} | 71 | SrCd6 | hard_negative | false | null | 0 | 0 | -0.161475 | true | [
"metallic"
] | null |
mp-1219395 | [
"Sc",
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21,
21,
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21,
34,
34,
34,
34,
34,
34
] | 10 | 2 | [
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[
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} | 71 | Sc2Se3 | general_inorganic | false | null | 0.6247 | 0.026686 | -1.936534 | false | null | null |
mp-1219396 | [
"Sc",
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21,
21,
21,
21,
52,
52,
52,
52,
52,
52
] | 10 | 2 | [
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"alpha": 90,
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} | 71 | Sc2Te3 | hard_negative | false | null | 0.0127 | 0.035645 | -1.444846 | false | null | null |
mp-1219746 | [
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... | 168 | 2 | [
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... | {
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} | 71 | ScZn6 | hard_negative | false | null | 0 | 0 | -0.234214 | true | [
"metallic"
] | null |
mp-1219961 | [
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... | 168 | 2 | [
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} | 71 | SmCd6 | hard_negative | false | null | 0 | 0.01505 | -0.155034 | true | [
"metallic"
] | null |
mp-1221195 | [
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... | 168 | 2 | [
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[
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... | {
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} | 71 | NdCd6 | hard_negative | false | null | 0 | 0.003709 | -0.17459 | true | [
"metallic"
] | null |
mp-1222226 | [
"Cd",
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[
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} | 71 | PrCd6 | hard_negative | false | null | 0 | 0.006066 | -0.251166 | true | [
"metallic"
] | null |
mp-1222457 | [
"C",
"Lu"
] | [
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71,
6,
6,
6,
6
] | 6 | 2 | [
[
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] | {
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"alpha": 90,
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} | 71 | LuC2 | hard_negative | false | null | 0 | 0.181379 | -0.114496 | true | [
"metallic"
] | null |
mp-1223019 | [
"C",
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] | [
57,
57,
6,
6,
6,
6
] | 6 | 2 | [
[
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[
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[
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] | {
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"alpha": 90,
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} | 71 | LaC2 | hard_negative | false | null | 0 | 0.055564 | -0.275398 | true | [
"metallic"
] | null |
mp-1225485 | [
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... | 168 | 2 | [
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[
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"alpha": 90,
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} | 71 | HoCd6 | hard_negative | false | null | 0 | 0.006851 | -0.129095 | true | [
"metallic"
] | null |
mp-1225758 | [
"N",
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7,
7
] | 8 | 2 | [
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[
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... | {
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"alpha": 90,
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} | 71 | Cu3N | hard_negative | false | null | 0 | 0.344492 | 0.344492 | true | [
"metallic"
] | null |
mp-1227006 | [
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... | 168 | 2 | [
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[
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} | 71 | DyCd6 | hard_negative | false | null | 0 | 0.005669 | -0.138257 | true | [
"metallic"
] | null |
mp-1227922 | [
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[
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} | 71 | ErCd6 | hard_negative | false | null | 0 | 0.008841 | -0.122887 | true | [
"metallic"
] | null |
mp-1229298 | [
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[
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0.3091984987258911,
0.802769482135772... | {
"a": 15.870251655578613,
"b": 15.935046195983887,
"c": 16.07576560974121,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | CaCd6 | hard_negative | false | null | 0 | 0 | -0.156138 | true | [
"metallic"
] | null |
mp-1232213 | [
"Se",
"Y"
] | [
39,
39,
39,
39,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
[
0,
0,
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[
0.5,
0.5,
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[
0.5,
0.5,
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[
0,
0,
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[
0.5,
0,
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[
0,
0.5,
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],
[
0.5,
0.78921836614608... | {
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"b": 5.672722816467285,
"c": 13.363988876342773,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | YSe2 | general_inorganic | false | null | 0.1273 | 0.03365 | -1.798971 | false | null | null |
mp-12611 | [
"Ca",
"Ga"
] | [
20,
20,
20,
20,
20,
20,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 22 | 2 | [
[
0,
0,
0
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[
0,
0.5,
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[
0.5,
0,
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[
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[
0.5,
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[
0,
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[
0,
0,
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[
0.5,
... | {
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"c": 25.50931739807129,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | Ca3Ga8 | hard_negative | false | null | 0 | 0.001148 | -0.515836 | true | [
"metallic"
] | null |
mp-1390563 | [
"F",
"W"
] | [
74,
74,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 12 | 2 | [
[
0,
0,
0
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[
0.5,
0.5,
0.5
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[
0.5,
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0
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[
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0
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[
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[
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[
0,
0.5,
0
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[
0,
0.2648819983005... | {
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"b": 4.418764114379883,
"c": 9.450119972229004,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | WF5 | hard_negative | false | null | 0 | 0.376082 | -2.356861 | true | [
"halide",
"metallic"
] | null |
mp-1397070 | [
"F",
"Cr"
] | [
24,
24,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 12 | 2 | [
[
0,
0,
0
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[
0.5,
0.5,
0.5
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[
0,
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[
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0.5
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[
0,
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[
0,
0,
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[
0.5,
0,
0.5
],
[
0.5,
0.8403189778327... | {
"a": 3.028398036956787,
"b": 7.63635778427124,
"c": 8.233531951904297,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | CrF5 | hard_negative | false | null | 0 | 0.306557 | -2.003246 | true | [
"halide",
"metallic"
] | null |
mp-1400588 | [
"F",
"Ta"
] | [
73,
73,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 12 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
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[
0.5,
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0
],
[
0.5,
0.23232300579547882,
0
],
[
0.5,
0.5,
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[
0,
0,
0.8003219962120056
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[
0,
0.5,
0
],
[
0,
0.2676770091056... | {
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"c": 9.379615783691406,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | TaF5 | general_inorganic | false | null | 3.3817 | 0.357155 | -3.047312 | false | [
"halide"
] | null |
mp-1411551 | [
"F",
"Bi"
] | [
83,
83,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 12 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.7606179714202881,
0
],
[
0.5,
0.23938199877738953,
0
],
[
0.5,
0.5,
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],
[
0,
0,
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],
[
0,
0.5,
0
],
[
0,
0.260618001222610... | {
"a": 3.885129928588867,
"b": 4.752610206604004,
"c": 9.332107543945312,
"alpha": 90,
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"gamma": 90
} | 71 | BiF5 | hard_negative | false | null | 0 | 0.190267 | -1.681049 | true | [
"halide",
"metallic"
] | null |
mp-1445202 | [
"Mg",
"Si"
] | [
12,
12,
14,
14,
14,
14
] | 6 | 2 | [
[
0,
0.5,
0
],
[
0.5,
0,
0.5
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[
0,
0.5,
0.30255499482154846
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[
0.5,
0,
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],
[
0.5,
0,
0.8025550246238708
],
[
0,
0.5,
0.6974449753761292
]
] | {
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"c": 9.516254425048828,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | MgSi2 | hard_negative | false | null | 0 | 0.302425 | 0.248125 | true | [
"metallic"
] | null |
mp-1445885 | [
"F",
"Mo"
] | [
42,
42,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 12 | 2 | [
[
0,
0,
0
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[
0.5,
0.5,
0.5
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[
0.5,
0.7657679915428162,
0
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[
0.5,
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0
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[
0.5,
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[
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[
0,
0.5,
0
],
[
0,
0.2657679915428... | {
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"c": 9.408488273620605,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | MoF5 | general_inorganic | false | null | 0.805 | 0.427189 | -2.203972 | false | [
"halide"
] | null |
mp-15078 | [
"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,
8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 108 | 2 | [
[
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],
[
0.2936136722564697,
0.5,
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],
[
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[
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[
0,
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],
[
0,
... | {
"a": 7.50829553604126,
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"c": 18.982995986938477,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | SiO2 | general_inorganic | false | null | 5.8634 | 0.01758 | -3.255251 | false | [
"oxide",
"silicate"
] | null |
mp-1546669 | [
"Sr",
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] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
51,
51,
51,
51,
51,
51,
51,
51,
51,
... | 84 | 2 | [
[
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],
[
0,
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[
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0.5
],
[
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0.5
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[
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0
],
[
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... | {
"a": 12.341064453125,
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"c": 18.460357666015625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | Sr11Sb10 | hard_negative | false | null | 0 | 0.000281 | -1.159859 | true | [
"metallic"
] | null |
mp-16505 | [
"Al",
"La"
] | [
57,
57,
57,
57,
57,
57,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 28 | 2 | [
[
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0,
0.5
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[
0.5,
0,
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],
[
0.5,
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[
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[
0,
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],
[
0,
0,
0
],
[
0.5,
0.216212868690... | {
"a": 4.4207563400268555,
"b": 10.101487159729004,
"c": 13.128189086914062,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | La3Al11 | hard_negative | false | null | 0 | 0 | -0.421036 | true | [
"metallic"
] | null |
mp-1975337 | [
"Mg",
"In"
] | [
12,
12,
49,
49,
49,
49
] | 6 | 2 | [
[
0,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.33736515045166016
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[
0.5,
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[
0.5,
0,
0.8373651504516602
],
[
0,
0.5,
0.6626348495483398
]
] | {
"a": 3.259718179702759,
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"c": 9.995363235473633,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | MgIn2 | hard_negative | false | null | 0 | 0.023615 | -0.070641 | true | [
"metallic"
] | null |
mp-2019934 | [
"Mg",
"Au"
] | [
12,
12,
79,
79,
79,
79
] | 6 | 2 | [
[
0,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0,
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[
0,
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],
[
0,
0.5,
0.6609901785850525
],
[
0.5,
0,
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]
] | {
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"c": 8.829648971557617,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | MgAu2 | hard_negative | false | null | 0 | 0.002337 | -0.480582 | true | [
"metallic"
] | null |
mp-2019952 | [
"Mg",
"Ag"
] | [
12,
12,
47,
47,
47,
47
] | 6 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
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],
[
0,
0,
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],
[
0,
0,
0.8345165252685547
],
[
0.5,
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]
] | {
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"c": 9.195658683776855,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | MgAg2 | hard_negative | false | null | 0 | 0.012854 | -0.144161 | true | [
"metallic"
] | null |
mp-2034417 | [
"Li",
"Mg"
] | [
3,
3,
12,
12,
12,
12
] | 6 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.3410496711730957
],
[
0,
0,
0.1589503288269043
],
[
0,
0,
0.8410496711730957
],
[
0.5,
0.5,
0.6589503288269043
]
] | {
"a": 3.312805652618408,
"b": 3.494856834411621,
"c": 10.685420989990234,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | LiMg2 | hard_negative | true | 2 | 0 | 0.004667 | -0.051084 | true | [
"li",
"metallic"
] | null |
mp-2035026 | [
"O",
"K"
] | [
19,
19,
8,
8,
8,
8
] | 6 | 2 | [
[
0.5,
0,
0
],
[
0,
0.5,
0.5
],
[
0,
0.5,
0.89985191822052
],
[
0.5,
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],
[
0.5,
0,
0.39985188841819763
],
[
0,
0.5,
0.10014810413122177
]
] | {
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"b": 4.064718246459961,
"c": 6.715904235839844,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | KO2 | hard_negative | false | null | 0 | 0 | -0.99744 | true | [
"oxide",
"metallic"
] | null |
mp-2037681 | [
"O",
"Cs"
] | [
55,
55,
8,
8,
8,
8
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.40859684348106384
],
[
0.5,
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],
[
0.5,
0.5,
0.9085968732833862
],
[
0,
0,
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]
] | {
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"c": 7.339592933654785,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | CsO2 | general_inorganic | false | null | 0.4143 | 0 | -1.010516 | false | [
"oxide"
] | null |
mp-2037871 | [
"Mg",
"Ca"
] | [
20,
20,
20,
20,
20,
20,
12,
12
] | 8 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
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],
[
0,
0.5,
0.7250630855560303
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[
0,
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[
0,
0.5,
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[
0.5,
0,
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],
[
0,
0,
0
],
[
0.5,
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0.5
... | {
"a": 4.144288063049316,
"b": 6.007734775543213,
"c": 12.037739753723145,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | Ca3Mg | hard_negative | false | null | 0 | 0.047646 | 0.003584 | true | [
"metallic"
] | null |
mp-2038455 | [
"Mg",
"Y"
] | [
39,
39,
39,
39,
39,
39,
12,
12
] | 8 | 2 | [
[
0,
0,
0.5
],
[
0.5,
0,
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],
[
0,
0.5,
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[
0.5,
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],
[
0,
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[
0.5,
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],
[
0,
0,
0
],
[
0.5,
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0.5
... | {
"a": 3.8829123973846436,
"b": 5.446483135223389,
"c": 11.542162895202637,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | Y3Mg | hard_negative | false | null | 0 | 0.037103 | -0.017596 | true | [
"metallic"
] | null |
mp-2479851 | [
"Mg",
"Cu"
] | [
12,
12,
12,
12,
12,
12,
29,
29
] | 8 | 2 | [
[
0,
0,
0.7177107930183411
],
[
0.5,
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0
],
[
0.5,
0.5,
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],
[
0.5,
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[
0,
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[
0,
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],
[
0,
0.5,
0
],
[
0.5,
0,
0.5
... | {
"a": 3.27419376373291,
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"c": 9.681058883666992,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | Mg3Cu | hard_negative | false | null | 0 | 0.06791 | 0.0023 | true | [
"metallic"
] | null |
mp-25206 | [
"O",
"Ni"
] | [
28,
28,
8,
8,
8,
8
] | 6 | 2 | [
[
0.5,
0,
0
],
[
0,
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0.5
],
[
0,
0,
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[
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],
[
0.5,
0.5,
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],
[
0,
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]
] | {
"a": 2.7502119541168213,
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"c": 7.610911846160889,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | NiO2 | hard_negative | false | null | 0.0174 | 0.581115 | -0.233024 | false | [
"oxide"
] | null |
mp-29266 | [
"S",
"Cs"
] | [
55,
55,
55,
55,
16,
16,
16,
16
] | 8 | 2 | [
[
0.5,
0,
0.7693758010864258
],
[
0.5,
0,
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[
0,
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[
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[
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} | 71 | CsS | general_inorganic | false | null | 1.726 | 0 | -1.107908 | false | [
"sulfide"
] | null |
mp-29807 | [
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... | 86 | 2 | [
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} | 71 | Hf27P16 | hard_negative | false | null | 0 | 0.018905 | -1.167957 | true | [
"metallic"
] | null |
mp-30835 | [
"Pd",
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] | [
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73,
46,
46,
46,
46
] | 6 | 2 | [
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} | 71 | TaPd2 | hard_negative | false | null | 0 | 0 | -0.452407 | true | [
"metallic"
] | null |
mp-32913 | [
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... | 58 | 2 | [
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} | 71 | Nb16N13 | hard_negative | false | null | 0 | 0.101803 | -1.063092 | true | [
"metallic"
] | null |
mp-542428 | [
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... | 84 | 2 | [
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} | 71 | Ba11Sb10 | hard_negative | false | null | 0 | 0.001675 | -1.100275 | true | [
"metallic"
] | null |
mp-558071 | [
"S",
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] | [
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37,
37,
37,
16,
16,
16,
16
] | 8 | 2 | [
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} | 71 | RbS | general_inorganic | false | null | 1.7115 | 0.001865 | -1.1576 | false | [
"sulfide"
] | null |
mp-567822 | [
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49,
49,
49,
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] | 28 | 2 | [
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} | 71 | Sr3In11 | hard_negative | false | null | 0 | 0 | -0.284638 | true | [
"metallic"
] | null |
mp-568048 | [
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... | 142 | 2 | [
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} | 71 | Hf54Os17 | hard_negative | false | null | 0 | 0.020451 | -0.384634 | true | [
"metallic"
] | null |
mp-568232 | [
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} | 71 | Ti6Sn5 | hard_negative | false | null | 0 | 0.025218 | -0.367807 | true | [
"metallic"
] | null |
mp-569270 | [
"B",
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] | [
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23,
5,
5,
5,
5,
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... | {
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} | 71 | V3B4 | hard_negative | false | null | 0 | 0 | -0.859899 | true | [
"metallic"
] | null |
mp-569529 | [
"Ba",
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] | [
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83,
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83,
83,
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83
] | 10 | 2 | [
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"alpha": 90,
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} | 71 | Ba2Bi3 | hard_negative | false | null | 0 | 0 | -0.766123 | true | [
"metallic"
] | null |
mp-570777 | [
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14,
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] | 40 | 2 | [
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[
... | {
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} | 71 | SrSi | hard_negative | false | null | 0 | 0.049772 | -0.477075 | true | [
"metallic"
] | null |
mp-570991 | [
"Si",
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] | [
22,
22,
14,
14,
14,
14
] | 6 | 2 | [
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[
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] | {
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"alpha": 90,
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} | 71 | TiSi2 | hard_negative | false | null | 0 | 0.179605 | -0.35843 | true | [
"metallic"
] | null |
mp-574085 | [
"Sn",
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... | {
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"alpha": 90,
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} | 71 | Dy5Sn13 | hard_negative | false | null | 0 | 0.004243 | -0.500762 | true | [
"metallic"
] | null |
mp-579518 | [
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] | 32 | 2 | [
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"alpha": 90,
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} | 71 | Dy5Sn11 | hard_negative | false | null | 0 | 0 | -0.56813 | true | [
"metallic"
] | null |
mp-666 | [
"Te",
"U"
] | [
92,
92,
92,
92,
52,
52,
52,
52,
52,
52,
52,
52
] | 12 | 2 | [
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[
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0.7... | {
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"alpha": 90,
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} | 71 | UTe2 | hard_negative | false | null | 0 | 0 | -1.078489 | true | [
"metallic"
] | null |
mp-667368 | [
"O",
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... | 192 | 2 | [
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[
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} | 71 | SiO2 | general_inorganic | false | null | 5.7667 | 0.017739 | -3.255093 | false | [
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] | null |
mp-678 | [
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... | 142 | 2 | [
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[
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0.5... | {
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} | 71 | Mg54Ag17 | hard_negative | false | null | 0 | 0.000542 | -0.1098 | true | [
"metallic"
] | null |
mp-684664 | [
"Ga",
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] | [
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31,
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51
] | 4 | 2 | [
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] | {
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"alpha": 90,
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} | 71 | GaSb | hard_negative | false | null | 0 | 0.194051 | -0.035221 | true | [
"metallic"
] | null |
mp-685050 | [
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7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 50 | 2 | [
[
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0.5,
0.8776525259017944
],
[
0.2455494999885559,
0.5,
0.8776525259017944
],
[
0,
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0
],
[
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0.5,
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],
[
0.7544505000114441,
0.5,
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],
[
0.... | {
"a": 6.125174045562744,
"b": 8.883440017700195,
"c": 12.377548217773438,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | Nb16N9 | hard_negative | false | null | 0 | 0.135888 | -0.889238 | true | [
"metallic"
] | null |
mp-784630 | [
"Ni",
"Mo"
] | [
28,
28,
28,
28,
42,
42
] | 6 | 2 | [
[
0,
0,
0.669517993927002
],
[
0.5,
0.5,
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],
[
0.5,
0.5,
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[
0,
0,
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],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.600468873977661,
"b": 3.6324033737182617,
"c": 7.6424560546875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | Ni2Mo | hard_negative | false | null | 0 | 0.007272 | -0.039349 | true | [
"metallic"
] | null |
mp-784631 | [
"Cr",
"Ni"
] | [
24,
24,
28,
28,
28,
28
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
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[
0.5,
0.5,
0.8334441781044006
],
[
0.5,
0.5,
0.16655583679676056
],
[
0,
0,
0.33344417810440063
]
] | {
"a": 2.448559522628784,
"b": 3.5324201583862305,
"c": 7.35237979888916,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | CrNi2 | hard_negative | false | null | 0 | 0.111591 | 0.111591 | true | [
"metallic"
] | null |
mp-7895 | [
"O",
"Rb"
] | [
37,
37,
37,
37,
8,
8,
8,
8
] | 8 | 2 | [
[
0.5,
0.5,
0.7562639117240906
],
[
0.5,
0.5,
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],
[
0,
0,
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[
0,
0,
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[
0,
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0
],
[
0,
0.3731173276901245,
0
],
[
0.5,
0.1268826574087... | {
"a": 4.1867995262146,
"b": 5.976776599884033,
"c": 7.0766119956970215,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | Rb2O2 | general_inorganic | false | null | 1.76 | 0 | -1.232994 | false | [
"oxide"
] | null |
mp-862292 | [
"Zn",
"Ce"
] | [
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58,
58,
58,
58,
58,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 28 | 2 | [
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[
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[
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[
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[
0,
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],
... | {
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"b": 8.746317863464355,
"c": 13.268332481384277,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | Ce3Zn11 | hard_negative | false | null | 0 | 0 | -0.289594 | true | [
"metallic"
] | null |
mp-8700 | [
"K",
"Au"
] | [
19,
19,
19,
19,
79,
79,
79,
79,
79,
79
] | 10 | 2 | [
[
0,
0.5,
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],
[
0.5,
0,
0.3053215742111206
],
[
0.5,
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],
[
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],
[
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0
],
... | {
"a": 4.929622173309326,
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"c": 9.944793701171875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | K2Au3 | hard_negative | false | null | 0 | 0 | -0.375282 | true | [
"metallic"
] | null |
mp-889 | [
"B",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
5,
5,
5,
5,
5,
5,
5,
5
] | 14 | 2 | [
[
0.5,
0.5,
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],
[
0,
0,
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],
[
0,
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],
[
0,
0,
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],
[
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[
0.5,
0,
0.5
],
[
0.5,
0,
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],
[
0,
... | {
"a": 2.898118734359741,
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"c": 12.973440170288086,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | Cr3B4 | hard_negative | false | null | 0 | 0.02893 | -0.347215 | true | [
"metallic"
] | null |
mp-952 | [
"Mo",
"Pt"
] | [
42,
42,
78,
78,
78,
78
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
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],
[
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],
[
0,
0,
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],
[
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]
] | {
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"c": 8.312968254089355,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | MoPt2 | hard_negative | false | null | 0 | 0 | -0.397281 | true | [
"metallic"
] | null |
mp-981551 | [
"Ge",
"Pr"
] | [
59,
59,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 12 | 2 | [
[
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0
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[
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0.5
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[
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[
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],
[
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],
[
0.5,
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0.1702975034713745... | {
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"b": 6.285637855529785,
"c": 9.966347694396973,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | PrGe5 | hard_negative | false | null | 0 | 0.075234 | -0.286417 | true | [
"metallic"
] | null |
mp-984703 | [
"Ge",
"Ce"
] | [
58,
58,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 12 | 2 | [
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0
],
[
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0.5
],
[
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[
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],
[
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],
[
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],
... | {
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"c": 9.917284965515137,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | CeGe5 | hard_negative | false | null | 0 | 0.008901 | -0.296426 | true | [
"metallic"
] | null |
mp-995182 | [
"B",
"Nd"
] | [
60,
60,
5,
5,
5,
5,
5,
5,
5,
5
] | 10 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
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],
[
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],
[
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],
[
0,
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],
... | {
"a": 3.6128220558166504,
"b": 5.640865802764893,
"c": 6.620021820068359,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | NdB4 | hard_negative | false | null | 0 | 1.122815 | 0.491178 | true | [
"metallic"
] | null |
mp-1011377 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
[
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0.75
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[
0,
0,
0.25
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[
0.5,
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0.25
],
[
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0.75
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[
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0.5
],
[
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0
],
[
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0.28911998867988586... | {
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"b": 6.971116065979004,
"c": 7.525524139404297,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 72 | CeSe2 | hard_negative | false | null | 0 | 0.204518 | -1.73461 | true | [
"metallic"
] | null |
mp-1014478 | [
"N",
"Cr"
] | [
24,
24,
24,
24,
7,
7,
7,
7,
7,
7,
7,
7
] | 12 | 2 | [
[
0,
0.75,
0
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[
0,
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0
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[
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[
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],
[
0.3201879858970642,
0.5,
0.400600999... | {
"a": 4.868852138519287,
"b": 4.9944539070129395,
"c": 8.688338279724121,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 72 | CrN2 | hard_negative | false | null | 0 | 0.627067 | 0.127609 | true | [
"metallic"
] | null |
mp-1071820 | [
"O",
"Si"
] | [
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0,
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0
],
[
0,
0.25,
0
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[
0.5,
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[
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[
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[
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0.5,
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],
[
0.30873700976371765,
0.5,
0.394179999... | {
"a": 4.469575881958008,
"b": 4.7123541831970215,
"c": 7.782340049743652,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 72 | SiO2 | general_inorganic | false | null | 4.716 | 0.442452 | -2.83038 | false | [
"oxide",
"silicate"
] | null |
mp-1178476 | [
"O",
"Cu"
] | [
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29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 2 | [
[
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[
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[
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[
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[
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[
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[
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[
0,
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],
[
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... | {
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"b": 6.689493179321289,
"c": 7.461521148681641,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 72 | Cu3O4 | hard_negative | false | null | 0 | 0.041395 | -0.836459 | true | [
"oxide",
"metallic"
] | null |
mp-1180312 | [
"O",
"Mg"
] | [
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
8,
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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],
[
0,
0.3362893760204315,
0.309922605752944... | {
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"b": 6.129119873046875,
"c": 14.391765594482422,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 72 | MgO | general_inorganic | false | null | 3.0614 | 0.1061 | -2.932209 | false | [
"oxide"
] | null |
mp-1192043 | [
"O",
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] | [
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12,
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12,
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12,
12,
12,
12,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 48 | 2 | [
[
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[
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],
[
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... | {
"a": 4.1640119552612305,
"b": 6.083650588989258,
"c": 21.37260627746582,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 72 | MgO | general_inorganic | false | null | 3.1951 | 0.092012 | -2.946298 | false | [
"oxide"
] | null |
mp-1207512 | [
"Zn",
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] | [
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30,
30,
30,
30,
30,
79,
79,
79,
79,
79,
... | 128 | 2 | [
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],
[
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],
[
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],
[
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... | {
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"b": 10.933618545532227,
"c": 33.83427047729492,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 72 | Zn3Au5 | hard_negative | false | null | 0 | 0.005518 | -0.184423 | true | [
"metallic"
] | null |
mp-1209024 | [
"Sc",
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] | [
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21,
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21,
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21,
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50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 44 | 2 | [
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[
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],
[
0.5,
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0.06126732006669044... | {
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"c": 19.08226776123047,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 72 | Sc6Sn5 | hard_negative | false | null | 0 | 0 | -0.724398 | true | [
"metallic"
] | null |
mp-1210614 | [
"Lu",
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] | [
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82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 44 | 2 | [
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[
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],
[
0.5,
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0.057972304522... | {
"a": 6.468914031982422,
"b": 9.196407318115234,
"c": 20.024925231933594,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 72 | Lu6Pb5 | hard_negative | false | null | 0 | 0 | -0.435665 | true | [
"metallic"
] | null |
mp-1365 | [
"Ti",
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] | [
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22,
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32,
32,
32,
32,
32
] | 44 | 2 | [
[
0.5,
0.3870779275894165,
0.6420856714248657
],
[
0,
0.1129220724105835,
0.8579143285751343
],
[
0.5,
0.8870779275894165,
0.8579143285751343
],
[
0,
0.6129220724105835,
0.6420856714248657
],
[
0.5,
0.2579590976238251,
0.9372293949127197
... | {
"a": 5.219613075256348,
"b": 7.934872150421143,
"c": 16.876447677612305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 72 | Ti6Ge5 | hard_negative | false | null | 0 | 0.015959 | -0.702293 | true | [
"metallic"
] | null |
mp-15659 | [
"Sb",
"Pt"
] | [
51,
51,
51,
51,
51,
51,
51,
51,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 20 | 2 | [
[
0,
0.2609408497810364,
0.34564781188964844
],
[
0.5,
0.23905915021896362,
0.15435218811035156
],
[
0,
0.7609408497810364,
0.15435218811035156
],
[
0.5,
0.7390591502189636,
0.34564781188964844
],
[
0.5,
0.7609408497810364,
0.84564781188964... | {
"a": 5.349339485168457,
"b": 6.5408759117126465,
"c": 11.023329734802246,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 72 | Sb2Pt3 | hard_negative | false | null | 0 | 0 | -0.397662 | true | [
"metallic"
] | null |
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