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-898 | [
"Al",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
... | 60 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.2666291892528534
],
[
0.3333333432674408,
0.6666666865348816,
0.0667041540145874
],
[
0.6666666865348816,
0.3333333432674408,
0.20222289860248566
],
[
0,
0,
0.13111044466495514
],
[
0,
0,
0
],
... | {
"a": 6.051376819610596,
"b": 6.051376819610596,
"c": 35.663963317871094,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | HoAl3 | hard_negative | false | null | 0 | 0.008099 | -0.463138 | true | [
"metallic"
] | null |
mp-9568 | [
"Li",
"Ga"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
31,
31,
31,
31,
31,
31
] | 15 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.2624106705188751
],
[
0.3333333432674408,
0.6666666865348816,
0.07092266529798508
],
[
0,
0,
0
],
[
0,
0,
0.5957440137863159
],
[
0,
0,
0.4042559862136841
],
[
0.6666666865348816,
0.33... | {
"a": 4.311592102050781,
"b": 4.311592102050781,
"c": 13.696202278137207,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Li3Ga2 | hard_negative | true | 9 | 0 | 0 | -0.368983 | true | [
"li",
"metallic"
] | null |
mp-973850 | [
"Ga",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
... | 60 | 2 | [
[
0,
0,
0.12956446409225464
],
[
0.6666666865348816,
0.3333333432674408,
0.20376887917518616
],
[
0.3333333432674408,
0.6666666865348816,
0.06697233766317368
],
[
0.3333333432674408,
0.6666666865348816,
0.2663609981536865
],
[
0,
0,
0
],
... | {
"a": 6.0787763595581055,
"b": 6.0787763595581055,
"c": 35.00603485107422,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | HoGa3 | hard_negative | false | null | 0 | 0.015495 | -0.543935 | true | [
"metallic"
] | null |
mp-978288 | [
"Mg",
"Ni"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 18 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.6194351315498352
],
[
0,
0,
0.3805648684501648
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.6666666865348816,
0.3333333432674408,
0.9527685046195984
],
[
0.6666666865348816,
0.333... | {
"a": 4.961892604827881,
"b": 4.961892604827881,
"c": 12.020868301391602,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | MgNi | hard_negative | false | null | 0 | 0.0583 | -0.123459 | true | [
"metallic"
] | null |
mp-978496 | [
"B",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 45 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.9923446774482727
],
[
0.3333333432674408,
0.6666666865348816,
0.3409886658191681
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
0,
0,
0.3256779909133911
],
[
0,
0,
0.67432200... | {
"a": 6.2189202308654785,
"b": 6.2189202308654785,
"c": 12.467058181762695,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | SiB4 | hard_negative | false | null | 0 | 0.281622 | 0.246302 | true | [
"metallic"
] | null |
mp-9889 | [
"S",
"Ga"
] | [
31,
31,
31,
31,
31,
31,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0,
0,
0.9491758346557617
],
[
0.3333333432674408,
0.6666666865348816,
0.7174908518791199
],
[
0.6666666865348816,
0.3333333432674408,
0.2825091481208801
],
[
0,
0,
0.05082419142127037
],
[
0.3333333432674408,
0.6666666865348816,
0.6158424... | {
"a": 3.6036486625671387,
"b": 3.6036486625671387,
"c": 23.96791648864746,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | GaS | general_inorganic | false | null | 1.8665 | 0.004908 | -0.759311 | false | [
"sulfide"
] | null |
mp-9897 | [
"As",
"Te"
] | [
52,
52,
52,
52,
52,
52,
52,
52,
52,
33,
33,
33,
33,
33,
33
] | 15 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.8890522122383118
],
[
0,
0,
0.777614414691925
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0,
0,
0.22238557040691376
],
[
0.6666666865348816,
0.333... | {
"a": 4.063356399536133,
"b": 4.063356399536133,
"c": 30.713191986083984,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Te3As2 | general_inorganic | false | null | 0.3901 | 0.009404 | 0.007895 | false | null | null |
mp-990084 | [
"Na",
"Cl"
] | [
11,
11,
11,
11,
11,
11,
17,
17,
17
] | 9 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.08440733700990677
],
[
0,
0,
0.24892599880695343
],
[
0.3333333432674408,
0.6666666865348816,
0.41774067282676697
],
[
0.6666666865348816,
0.3333333432674408,
0.5822593569755554
],
[
0,
0,
0.75107... | {
"a": 3.934774398803711,
"b": 3.934774398803711,
"c": 20.187232971191406,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Na2Cl | hard_negative | false | null | 0 | 0.104141 | -1.254793 | true | [
"halide",
"metallic"
] | null |
mp-998912 | [
"S",
"Tl"
] | [
81,
81,
81,
81,
81,
81,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
0.3333333432674408,
0.666666686534881... | {
"a": 4.002668380737305,
"b": 4.002668380737305,
"c": 21.91054916381836,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | TlS | hard_negative | false | null | 0 | 0.061879 | -0.440336 | true | [
"sulfide",
"metallic"
] | null |
mp-999259 | [
"C",
"Ru"
] | [
44,
44,
44,
44,
44,
44,
6,
6,
6,
6,
6,
6
] | 12 | 2 | [
[
0,
0,
0.2289469987154007
],
[
0.6666666865348816,
0.3333333432674408,
0.1043863296508789
],
[
0.6666666865348816,
0.3333333432674408,
0.5622803568840027
],
[
0.3333333432674408,
0.6666666865348816,
0.4377196729183197
],
[
0.3333333432674408,
... | {
"a": 2.7855117321014404,
"b": 2.7855117321014404,
"c": 18.85603904724121,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | RuC | hard_negative | false | null | 0 | 0.366133 | 0.366133 | true | [
"metallic"
] | null |
mp-1006815 | [
"H",
"Cs"
] | [
55,
55,
55,
55,
55,
55,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.66666668... | {
"a": 6.348334312438965,
"b": 6.348334312438965,
"c": 11.809945106506348,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | CsH3 | hard_negative | false | null | 0 | 0.905998 | 0.782199 | true | [
"metallic"
] | null |
mp-1047 | [
"N",
"Ca"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 30 | 2 | [
[
0,
0.7006773948669434,
0.25
],
[
0.29932257533073425,
0.29932257533073425,
0.25
],
[
0.7006773948669434,
0,
0.25
],
[
0.034010741859674454,
0.36734408140182495,
0.4166666567325592
],
[
0.3333333432674408,
0.9659892320632935,
0.41666665673... | {
"a": 6.17832088470459,
"b": 6.17832088470459,
"c": 16.57000732421875,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | Ca3N2 | general_inorganic | false | null | 0.7787 | 0.016698 | -0.943023 | false | null | null |
mp-1074039 | [
"Mg",
"Si"
] | [
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,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
... | 84 | 2 | [
[
0.29567834734916687,
0.37816566228866577,
0.02957666665315628
],
[
0.41228365898132324,
0.07895033061504364,
0.0833333358168602
],
[
0.6218343377113342,
0.9175126552581787,
0.02957666665315628
],
[
0.9210496544837952,
0.3333333432674408,
0.08333333581686... | {
"a": 7.18948221206665,
"b": 7.18948221206665,
"c": 36.42091751098633,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | Mg9Si5 | hard_negative | false | null | 0 | 0.05555 | -0.04917 | true | [
"metallic"
] | null |
mp-1078300 | [
"F",
"Sc"
] | [
21,
21,
21,
21,
21,
21,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
0,
5.551115123125783e-17,
0
],
[
1,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
]... | {
"a": 5.702816486358643,
"b": 5.702816486358643,
"c": 13.960073471069336,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | ScF3 | general_inorganic | false | null | 6.1057 | 0 | -4.217866 | false | [
"halide"
] | null |
mp-1078568 | [
"N",
"Pd"
] | [
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
7,
7,
7,
7,
7,
7
] | 24 | 2 | [
[
0.0026946666184812784,
0.3333333432674408,
0.0833333358168602
],
[
0.33063867688179016,
0.9973053336143494,
0.0833333358168602
],
[
0.6666666865348816,
0.6693613529205322,
0.0833333358168602
],
[
0.663972020149231,
0,
0.25
],
[
0.3360280096530914... | {
"a": 5.166690349578857,
"b": 5.166690349578857,
"c": 14.30637264251709,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | Pd3N | hard_negative | false | null | 0 | 0.238673 | 0.238673 | true | [
"metallic"
] | null |
mp-1079029 | [
"Al",
"S"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 30 | 2 | [
[
0,
0,
0.8485137820243835
],
[
0.3333333432674408,
0.6666666865348816,
0.015180426649749279
],
[
0,
0,
0.15148623287677765
],
[
0.6666666865348816,
0.3333333432674408,
0.9848195910453796
],
[
0.6666666865348816,
0.3333333432674408,
0.18184... | {
"a": 6.033934116363525,
"b": 6.033934116363525,
"c": 16.35170555114746,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | Al2S3 | general_inorganic | false | null | 2.4329 | 0.04133 | -1.195626 | false | [
"sulfide"
] | null |
mp-1080314 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 54 | 2 | [
[
0.5121023058891296,
0.8454356789588928,
0.9166666865348816
],
[
0.6666666865348816,
0.15456433594226837,
0.5833333134651184
],
[
0.8212310075759888,
0,
0.25
],
[
0,
0.17876900732517242,
0.75
],
[
0.8454356789588928,
0.3333333432674408,
0.... | {
"a": 18.133729934692383,
"b": 18.133729934692383,
"c": 5.638614654541016,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | CeSe2 | hard_negative | false | null | 0 | 0.314458 | -1.62467 | true | [
"metallic"
] | null |
mp-1080858 | [
"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,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 108 | 2 | [
[
0.2575072944164276,
0.08789276331663132,
0.11689775437116623
],
[
0.9121072292327881,
0.1696145385503769,
0.11689775437116623
],
[
0.8303854465484619,
0.74249267578125,
0.11689775437116623
],
[
0.24544057250022888,
0.4091593623161316,
0.28356441855430603... | {
"a": 12.527107238769531,
"b": 12.527107238769531,
"c": 51.0762825012207,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | CeSe2 | general_inorganic | false | null | 0.6967 | 0.551441 | -1.387687 | false | null | null |
mp-1096882 | [
"N",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 30 | 2 | [
[
0.6666666865348816,
0.00748052354902029,
0.0833333358168602
],
[
0.9925194978713989,
0.6591861248016357,
0.0833333358168602
],
[
0.34081384539604187,
0.3333333432674408,
0.0833333358168602
],
[
0.32585281133651733,
0,
0.25
],
[
0,
0.325852811... | {
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"c": 14.27644157409668,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | Cr3N2 | hard_negative | false | null | 0 | 0.284381 | -0.314968 | true | [
"metallic"
] | null |
mp-1143 | [
"O",
"Al"
] | [
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13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
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8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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] | 30 | 2 | [
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[
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0,
0.14790399... | {
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"c": 13.116252899169922,
"alpha": 90,
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"gamma": 120
} | 167 | Al2O3 | general_inorganic | false | null | 5.8537 | 0 | -3.426551 | false | [
"oxide"
] | null |
mp-1179845 | [
"O",
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78,
78,
78,
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78,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 42 | 2 | [
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[
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[
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"gamma": 120
} | 167 | PtO6 | hard_negative | false | null | 0 | 0.257123 | -0.139993 | true | [
"oxide",
"metallic"
] | null |
mp-1183524 | [
"O",
"Bi"
] | [
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] | 30 | 2 | [
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"alpha": 90,
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"gamma": 120
} | 167 | Bi2O3 | general_inorganic | false | null | 2.0782 | 0.033927 | -1.607801 | false | [
"oxide"
] | null |
mp-1183728 | [
"S",
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16
] | 30 | 2 | [
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[
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[
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"alpha": 90,
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"gamma": 120
} | 167 | Co2S3 | hard_negative | false | null | 0 | 0.014933 | -0.480043 | true | [
"sulfide",
"metallic"
] | null |
mp-1186221 | [
"O",
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] | 30 | 2 | [
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[
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0.6374650... | {
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"c": 15.074567794799805,
"alpha": 90,
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"gamma": 120
} | 167 | Np2O3 | hard_negative | false | null | 0 | 0.119121 | -3.121963 | true | [
"oxide",
"metallic"
] | null |
mp-1187591 | [
"N",
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22,
22,
22,
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22,
22,
22,
7,
7,
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7,
7,
7,
7,
7,
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7,
7,
7
] | 30 | 2 | [
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[
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[
... | {
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"alpha": 90,
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"gamma": 120
} | 167 | Ti3N2 | hard_negative | false | null | 0 | 0.031247 | -1.618391 | true | [
"metallic"
] | null |
mp-1190320 | [
"Al",
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] | [
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13,
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32,
32,
32,
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32,
... | 66 | 2 | [
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[
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[
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"alpha": 90,
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"gamma": 120
} | 167 | Al6Ge5 | general_inorganic | false | null | 0.4901 | 0.043884 | 0.043884 | false | null | null |
mp-1190699 | [
"C",
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8,
8,
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8,
8,
8,
8,
8,
8... | 72 | 2 | [
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[
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[
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} | 167 | CO2 | general_inorganic | false | null | 6.4967 | 0.007384 | -1.761339 | false | [
"oxide"
] | null |
mp-1191566 | [
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51,
51,
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... | 66 | 2 | [
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[
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"alpha": 90,
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"gamma": 120
} | 167 | Zn6Sb5 | hard_negative | false | null | 0 | 0.029771 | -0.026091 | true | [
"metallic"
] | null |
mp-1200207 | [
"Ga",
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... | 114 | 2 | [
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[
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[
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[
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... | {
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"alpha": 90,
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} | 167 | Cs8Ga11 | hard_negative | false | null | 0 | 0 | -0.212846 | true | [
"metallic"
] | null |
mp-1243 | [
"O",
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] | 30 | 2 | [
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[
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} | 167 | Ga2O3 | general_inorganic | false | null | 2.4025 | 0.011432 | -2.257565 | false | [
"oxide"
] | null |
mp-1253219 | [
"O",
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] | 24 | 2 | [
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[
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[
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[
0.66666668... | {
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"gamma": 120
} | 167 | AlO3 | hard_negative | false | null | 0 | 0.55386 | -1.587735 | true | [
"oxide",
"metallic"
] | null |
mp-13679 | [
"F",
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] | [
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] | 24 | 2 | [
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[
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"a": 5.0125412940979,
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"alpha": 90,
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"gamma": 120
} | 167 | PdF3 | hard_negative | false | null | 0 | 0.014704 | -1.437372 | true | [
"halide",
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] | null |
mp-14024 | [
"O",
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40,
8,
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] | 24 | 2 | [
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[
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[
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"alpha": 90,
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} | 167 | Zr3O | hard_negative | false | null | 0 | 0 | -1.546159 | true | [
"oxide",
"metallic"
] | null |
mp-14513 | [
"P",
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] | [
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... | 132 | 2 | [
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[
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"alpha": 90,
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} | 167 | Ni8P3 | hard_negative | false | null | 0.032 | 0.002315 | -0.446172 | false | null | null |
mp-14787 | [
"S",
"Tm"
] | [
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] | 30 | 2 | [
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[
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0... | {
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"alpha": 90,
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} | 167 | Tm2S3 | general_inorganic | false | null | 2.5249 | 0.013244 | -2.367813 | false | [
"sulfide"
] | null |
mp-16480 | [
"Al",
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... | 132 | 2 | [
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[
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"alpha": 90,
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} | 167 | Al3Au8 | hard_negative | false | null | 0 | 0.001997 | -0.281785 | true | [
"metallic"
] | null |
mp-16860 | [
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12,
12,
12,
12,
12,
12,
12,
12,
12,
... | 96 | 2 | [
[
0.1666666716337204,
0.8333333134651184,
0.3333333432674408
],
[
0.3333333432674408,
0.1666666716337204,
0.6666666865348816
],
[
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0.6666666865348816
],
[
0.1666666716337204,
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]... | {
"a": 15.974591255187988,
"b": 15.974591255187988,
"c": 8.407526969909668,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | Mg13Ir3 | hard_negative | false | null | 0 | 0.0154 | -0.231604 | true | [
"metallic"
] | null |
mp-18937 | [
"O",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 2 | [
[
0,
0,
0.15540580451488495
],
[
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[
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[
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[
0.6666666865348816,... | {
"a": 4.973464488983154,
"b": 4.973464488983154,
"c": 14.003579139709473,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | V2O3 | hard_negative | false | null | 0 | 0.008657 | -2.525891 | true | [
"oxide",
"metallic"
] | null |
mp-19399 | [
"O",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 2 | [
[
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[
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[
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0.9834769368171692
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[
0,
0,
0.849856436252594
],
[
0,
0,
0.3498564064502716
],
[
0.6666666865... | {
"a": 5.003740310668945,
"b": 5.003740310668945,
"c": 13.513778686523438,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | Cr2O3 | hard_negative | false | null | 0 | 0 | -2.366588 | true | [
"oxide",
"metallic"
] | null |
mp-19770 | [
"O",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 2 | [
[
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],
[
0,
0,
0.6451771855354309
],
[
0.3333333432674408,
0.6666666865348816,
0.8118438124656677
],
[
0.6666666865348816,
0.3333333432674408,
0.6881561875343323
],
[
0,
0,
0.85482281... | {
"a": 5.091902256011963,
"b": 5.091902256011963,
"c": 13.774297714233398,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | Fe2O3 | hard_negative | false | null | 0 | 0 | -1.707091 | true | [
"oxide",
"metallic"
] | null |
mp-2024705 | [
"O",
"Re"
] | [
75,
75,
75,
75,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0,
0,
0.5
],
[
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],
[
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],
[
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0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348... | {
"a": 5.322509765625,
"b": 5.322509765625,
"c": 13.044455528259277,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | ReO3 | hard_negative | false | null | 0 | 0.008329 | -1.667797 | true | [
"oxide",
"metallic"
] | null |
mp-2068 | [
"F",
"Rh"
] | [
45,
45,
45,
45,
45,
45,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 2 | [
[
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[
1,
0,
0.5
],
[
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[
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[
0,
1,
0
],
[
0.33333334... | {
"a": 4.87616491317749,
"b": 4.87616491317749,
"c": 13.58457088470459,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | RhF3 | general_inorganic | false | null | 0.8626 | 0 | -1.774629 | false | [
"halide"
] | null |
mp-22323 | [
"O",
"In"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 2 | [
[
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[
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[
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[
0,
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],
[
0,
0,
0.6428840... | {
"a": 5.516208648681641,
"b": 5.516208648681641,
"c": 14.591060638427734,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | In2O3 | general_inorganic | false | null | 0.9586 | 0.020705 | -1.973363 | false | [
"oxide"
] | null |
mp-22375 | [
"S",
"In"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 30 | 2 | [
[
0.6666666865348816,
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],
[
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[
0,
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],
[
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[
0.3333333432674408,... | {
"a": 6.603089332580566,
"b": 6.603089332580566,
"c": 17.72921371459961,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | In2S3 | general_inorganic | false | null | 0.2802 | 0.021857 | -0.721695 | false | [
"sulfide"
] | null |
mp-22398 | [
"F",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 2 | [
[
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[
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[
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[
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],
[
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"a": 5.029042720794678,
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"c": 13.45812702178955,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | FeF3 | general_inorganic | false | null | 3.1061 | 0 | -2.648772 | false | [
"halide"
] | null |
mp-23933 | [
"H",
"Al"
] | [
13,
13,
13,
13,
13,
13,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 2 | [
[
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[
1,
0,
0.5
],
[
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[
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[
0,
1,
0
],
[
0.33333334... | {
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"c": 11.710593223571777,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | AlH3 | general_inorganic | false | null | 2.1977 | 0 | -0.073632 | false | null | null |
mp-2437 | [
"F",
"Ir"
] | [
77,
77,
77,
77,
77,
77,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 2 | [
[
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[
1,
0,
0.5
],
[
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[
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[
0,
1,
0
],
[
0.33333334... | {
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"c": 13.714839935302734,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | IrF3 | general_inorganic | false | null | 1.1411 | 0 | -1.485669 | false | [
"halide"
] | null |
mp-2552 | [
"O",
"Te"
] | [
52,
52,
52,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0,
0,
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],
[
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],
[
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[
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],
[
0.3333333432674408,
0.6666666865348... | {
"a": 4.927873134613037,
"b": 4.927873134613037,
"c": 13.057669639587402,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | TeO3 | general_inorganic | false | null | 1.1503 | 0.020122 | -1.32156 | false | [
"oxide"
] | null |
mp-28044 | [
"Cl",
"Tm"
] | [
69,
69,
69,
69,
69,
69,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 24 | 2 | [
[
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[
0,
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0
],
[
1,
0,
0.5
],
[
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],
[
0.6666666865348816,
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]... | {
"a": 6.472992420196533,
"b": 6.472992420196533,
"c": 17.913387298583984,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | TmCl3 | general_inorganic | false | null | 4.918 | 0 | -2.512654 | false | [
"halide"
] | null |
mp-28112 | [
"Cl",
"In"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
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49,
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17,
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17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
... | 84 | 2 | [
[
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],
[
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],
[
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],
[
0.3333333432674408,
0.6666666865348816,
0.31499314308166504
... | {
"a": 12.385063171386719,
"b": 12.385063171386719,
"c": 17.84295654296875,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | In5Cl9 | general_inorganic | false | null | 2.9777 | 0 | -1.120648 | false | [
"halide"
] | null |
mp-2826 | [
"S",
"Lu"
] | [
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 30 | 2 | [
[
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],
[
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],
[
0,
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],
[
0.3333333432674408,
0.6666666865348816,
0.015641266480088234
],
[
0.3333333432674408,
... | {
"a": 6.699934959411621,
"b": 6.699934959411621,
"c": 18.11948585510254,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | Lu2S3 | general_inorganic | false | null | 2.5664 | 0 | -2.354043 | false | [
"sulfide"
] | null |
mp-29013 | [
"Si",
"Ca"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
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20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
... | 198 | 2 | [
[
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0.08878400176763535,
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],
[
0.6628649830818176,
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],
[
0.9112160205841064,
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0.1462859958410263
],
[
0.6704683303833008,
0.5778826475143433,
0.020380666479468346
... | {
"a": 8.671384811401367,
"b": 8.671384811401367,
"c": 68.56857299804688,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | Ca14Si19 | hard_negative | false | null | 0 | 0.006231 | -0.515687 | true | [
"metallic"
] | null |
mp-458 | [
"O",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 2 | [
[
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],
[
0,
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],
[
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],
[
0.6666666865348816,
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],
[
0,
0,
0.344... | {
"a": 5.106830596923828,
"b": 5.106830596923828,
"c": 13.777009010314941,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | Ti2O3 | hard_negative | false | null | 0 | 0 | -3.30344 | true | [
"oxide",
"metallic"
] | null |
mp-468 | [
"F",
"Al"
] | [
13,
13,
13,
13,
13,
13,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 2 | [
[
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],
[
0,
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0.5
],
[
1,
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0
],
[
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],
[
0.6666666865348816,
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]... | {
"a": 4.872429370880127,
"b": 4.872429370880127,
"c": 12.466035842895508,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | AlF3 | general_inorganic | false | null | 7.6012 | 0 | -3.865769 | false | [
"halide"
] | null |
mp-541384 | [
"F",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 2 | [
[
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],
[
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],
[
1,
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],
[
0.3333333432674408,
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],
[
0.6666666865348816,
0.3333333432674... | {
"a": 5.253188133239746,
"b": 5.253188133239746,
"c": 13.280559539794922,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | MnF3 | hard_negative | false | null | 0 | 0.025624 | -2.739208 | true | [
"halide",
"metallic"
] | null |
mp-541787 | [
"Na",
"Hg"
] | [
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11,
11,
11,
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11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
... | 132 | 2 | [
[
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[
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[
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"alpha": 90,
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} | 167 | Na8Hg3 | hard_negative | false | null | 0 | 0 | -0.165424 | true | [
"metallic"
] | null |
mp-541846 | [
"O",
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15,
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} | 167 | P4O9 | general_inorganic | false | null | 5.5902 | 0.016452 | -2.357239 | false | [
"oxide",
"phosphate"
] | null |
mp-542734 | [
"O",
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45,
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} | 167 | Rh2O3 | general_inorganic | false | null | 0.6193 | 0.029855 | -1.067204 | false | [
"oxide"
] | null |
mp-542781 | [
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"alpha": 90,
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} | 167 | Rb8Tl11 | hard_negative | false | null | 0 | 0 | -0.120512 | true | [
"metallic"
] | null |
mp-556027 | [
"O",
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} | 167 | SiO2 | general_inorganic | false | null | 2.9032 | 0.52919 | -2.743641 | false | [
"oxide",
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mp-557076 | [
"O",
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... | 108 | 2 | [
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[
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} | 167 | SiO2 | general_inorganic | false | null | 4.0901 | 0.290767 | -2.982064 | false | [
"oxide",
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] | null |
mp-557539 | [
"F",
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} | 167 | MoF3 | general_inorganic | false | null | 3.3753 | 0 | -2.547665 | false | [
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mp-559473 | [
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} | 167 | CoF3 | hard_negative | false | null | 0 | 0.05231 | -2.098619 | true | [
"halide",
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] | null |
mp-559931 | [
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} | 167 | VF3 | general_inorganic | false | null | 1.6025 | 0 | -3.238528 | false | [
"halide"
] | null |
mp-560338 | [
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[
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} | 167 | CrF3 | general_inorganic | false | null | 3.0453 | 0 | -3.04002 | false | [
"halide"
] | null |
mp-561428 | [
"F",
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[
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} | 167 | NiF3 | hard_negative | false | null | 0 | 0.007057 | -1.911606 | true | [
"halide",
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] | null |
mp-562468 | [
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} | 167 | TiF3 | hard_negative | false | null | 0 | 0.002355 | -3.667189 | true | [
"halide",
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] | null |
mp-569570 | [
"K",
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... | 114 | 2 | [
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[
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} | 167 | K8Tl11 | hard_negative | false | null | 0 | 0 | -0.11798 | true | [
"metallic"
] | null |
mp-571053 | [
"Al",
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] | 36 | 2 | [
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[
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} | 167 | Al5Mo | hard_negative | false | null | 0 | 0.009456 | -0.266546 | true | [
"metallic"
] | null |
mp-582929 | [
"K",
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... | 114 | 2 | [
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[
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... | {
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} | 167 | K8In11 | hard_negative | false | null | 0 | 0 | -0.132866 | true | [
"metallic"
] | null |
mp-588 | [
"F",
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] | 24 | 2 | [
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} | 167 | GaF3 | general_inorganic | false | null | 4.7051 | 0 | -2.859069 | false | [
"halide"
] | null |
mp-640712 | [
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... | 114 | 2 | [
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} | 167 | Rb8In11 | hard_negative | false | null | 0 | 0 | -0.132622 | true | [
"metallic"
] | null |
mp-669510 | [
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... | 66 | 2 | [
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[
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"alpha": 90,
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"gamma": 120
} | 167 | Cd6Sb5 | hard_negative | false | null | 0 | 0.481967 | 0.394812 | true | [
"metallic"
] | null |
mp-684890 | [
"F",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,... | 114 | 2 | [
[
0,
0,
0.25
],
[
0.3333333432674408,
0.23334866762161255,
0.4166666567325592
],
[
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0.5833333134651184
],
[
0.23334866762161255,
0.9000153541564941,
0.5833333134651184
],
[
0,
0,
0.75
],
[
0.7... | {
"a": 13.082879066467285,
"b": 13.082879066467285,
"c": 12.381022453308105,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | Tb4F15 | hard_negative | false | null | 0.0002 | 0.036997 | -3.754786 | false | [
"halide"
] | null |
mp-684971 | [
"S",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
... | 138 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.3268289566040039
],
[
0.3325468897819519,
0.33209145069122314,
0.5584328770637512
],
[
0,
0,
0.3398377001285553
],
[
0,
0.3330352306365967,
0.25
],
[
0.9992135763168335,
0.33378878235816956,
0.391... | {
"a": 4.089773654937744,
"b": 4.089773654937744,
"c": 94.03219604492188,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | Nb11S12 | hard_negative | false | null | 0 | 0.174435 | -1.095107 | true | [
"sulfide",
"metallic"
] | null |
mp-685077 | [
"Fe",
"Te"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 30 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.508505642414093
],
[
0.3333333432674408,
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0.8248276710510254
],
[
0.3333333432674408,
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0.3248276710510254
],
[
0.3333333432674408,
0.6666666865348816,
0.008505666628479958
... | {
"a": 6.44047212600708,
"b": 6.44047212600708,
"c": 15.0153226852417,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | Fe2Te3 | hard_negative | false | null | 0 | 0.210289 | -0.205507 | true | [
"metallic"
] | null |
mp-6949 | [
"F",
"In"
] | [
49,
49,
49,
49,
49,
49,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
0,
5.551115123125783e-17,
0
],
[
1,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
]... | {
"a": 5.204282283782959,
"b": 5.204282283782959,
"c": 14.722517967224121,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | InF3 | general_inorganic | false | null | 4.0226 | 0 | -2.763129 | false | [
"halide"
] | null |
mp-705480 | [
"F",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
9,
9,
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9,
9,
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9,
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9,
9,
9,
9,
9,
9,
9,
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
... | 90 | 2 | [
[
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],
[
0.8333333134651184,
0.6666666865348816,
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],
[
0.3333333432674408,
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0.1666666716337204
],
[
0,
0.5,
1.1102230246251565e-16
],
[
0.5,
0,
1.... | {
"a": 9.943877220153809,
"b": 9.943877220153809,
"c": 13.162755012512207,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | MnF4 | general_inorganic | false | null | 0.1024 | 0.0673 | -2.329234 | false | [
"halide"
] | null |
mp-714896 | [
"O",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.6599439978599548,
0.6599439978599548,
0.25
],
[
0,
0.34005600214004517,
0.25
],
[
0.34005600214004517,
0,
0.25
],
[
0.006722666788846254,
0.6733893156051636,
0.0833333358168602
],
[
0.6666666865348816,
0.9932773113250732,
0.083333335816... | {
"a": 5.493244171142578,
"b": 5.493244171142578,
"c": 14.088399887084961,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | Cr3O | hard_negative | false | null | 0 | 1.068192 | 0.082114 | true | [
"oxide",
"metallic"
] | null |
mp-754759 | [
"O",
"Y"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 2 | [
[
0.6666666865348816,
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0.9750321507453918
],
[
0,
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0.8583011627197266
],
[
0,
0,
0.14169880747795105
],
[
0.3333333432674408,
0.6666666865348816,
0.02496785670518875
],
[
0.3333333432674408,
0.6666666865348816,
0.308365... | {
"a": 5.782258987426758,
"b": 5.782258987426758,
"c": 15.071748733520508,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | Y2O3 | general_inorganic | false | null | 4.4468 | 0.049441 | -3.904431 | false | [
"oxide"
] | null |
mp-755313 | [
"O",
"Sc"
] | [
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,
8,
8
] | 30 | 2 | [
[
0.6666666865348816,
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0.9774946570396423
],
[
0,
0,
0.8558386564254761
],
[
0,
0,
0.14416131377220154
],
[
0.3333333432674408,
0.6666666865348816,
0.022505346685647964
],
[
0.3333333432674408,
0.6666666865348816,
0.31082... | {
"a": 5.348155975341797,
"b": 5.348155975341797,
"c": 14.253544807434082,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | Sc2O3 | general_inorganic | false | null | 4.1276 | 0.036393 | -3.93234 | false | [
"oxide"
] | null |
mp-7570 | [
"F",
"Ru"
] | [
44,
44,
44,
44,
44,
44,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 2 | [
[
0.3333333432674408,
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],
[
0,
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0
],
[
1,
0,
0.5
],
[
0.6666666865348816,
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],
[
0.6666666865348816,
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]... | {
"a": 4.982106685638428,
"b": 4.982106685638428,
"c": 13.7462739944458,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | RuF3 | hard_negative | false | null | 0 | 0 | -1.817649 | true | [
"halide",
"metallic"
] | null |
mp-7586 | [
"C",
"Ni"
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
6,
6,
6,
6,
6,
6
] | 24 | 2 | [
[
0.0075410231947898865,
0.3408743441104889,
0.4166666567325592
],
[
0.6742076873779297,
0,
0.25
],
[
0,
0.6742076873779297,
0.25
],
[
0.3257923126220703,
0.3257923126220703,
0.25
],
[
0.3333333432674408,
0.9924589991569519,
0.4166666567325... | {
"a": 4.5579071044921875,
"b": 4.5579071044921875,
"c": 12.781364440917969,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | Ni3C | hard_negative | false | null | 0 | 0.084183 | 0.084183 | true | [
"metallic"
] | null |
mp-768247 | [
"O",
"Pt"
] | [
78,
78,
78,
78,
78,
78,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
0.6666666865348816,
0.3333333432674408,
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],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.66666668... | {
"a": 4.894951820373535,
"b": 4.894951820373535,
"c": 12.818315505981445,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | PtO3 | hard_negative | false | null | 0 | 0.086827 | -0.608126 | true | [
"oxide",
"metallic"
] | null |
mp-770543 | [
"O",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 2 | [
[
0,
0,
0.14950600266456604
],
[
0.3333333432674408,
0.6666666865348816,
0.31617265939712524
],
[
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],
[
0.6666666865348816,
0.3333333432674408,
0.18382734060287476
],
[
0.6666666865348816,
... | {
"a": 5.160607814788818,
"b": 5.160607814788818,
"c": 14.005725860595703,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | Mn2O3 | hard_negative | false | null | 0 | 0.064272 | -1.949648 | true | [
"oxide",
"metallic"
] | null |
mp-861945 | [
"F",
"Ag"
] | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 30 | 2 | [
[
0,
0,
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],
[
0.6666666865348816,
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0.9858399033546448
],
[
0.3333333432674408,
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],
[
0,
0,
0.15250654518604279
],
[
0.6666666865348816,
0.3333333432674408,
0.18082... | {
"a": 5.747642517089844,
"b": 5.747642517089844,
"c": 15.96998405456543,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | Ag2F3 | hard_negative | false | null | 0 | 0.035601 | -1.200419 | true | [
"halide",
"metallic"
] | null |
mp-861979 | [
"S",
"Ir"
] | [
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 30 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.018470926210284233
],
[
0,
0,
0.14819574356079102
],
[
0.6666666865348816,
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0.18513759970664978
],
[
0.3333333432674408,
0.6666666865348816,
0.3148624002933502
],
[
0,
0,
0.3518... | {
"a": 6.012023448944092,
"b": 6.012023448944092,
"c": 15.782410621643066,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | Ir2S3 | general_inorganic | false | null | 1.1377 | 0.000835 | -0.487247 | false | [
"sulfide"
] | null |
mp-862796 | [
"S",
"Pu"
] | [
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 30 | 2 | [
[
0.3333333432674408,
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],
[
0,
0,
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],
[
0.6666666865348816,
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],
[
0.3333333432674408,
0.6666666865348816,
0.31432873010635376
],
[
0,
0,
0.352... | {
"a": 7.073981285095215,
"b": 7.073981285095215,
"c": 18.52920150756836,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | Pu2S3 | hard_negative | false | null | 0 | 0.047985 | -1.790229 | true | [
"sulfide",
"metallic"
] | null |
mp-862869 | [
"S",
"Pa"
] | [
91,
91,
91,
91,
91,
91,
91,
91,
91,
91,
91,
91,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 30 | 2 | [
[
0.6666666865348816,
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],
[
0.3333333432674408,
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],
[
0,
0,
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],
[
0.6666666865348816,
0.3333333432674408,
0.49080005288124084
],
[
0.3333333432674408,
... | {
"a": 6.798701763153076,
"b": 6.798701763153076,
"c": 18.74985122680664,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | Pa2S3 | hard_negative | false | null | 0 | 0 | -1.665344 | true | [
"sulfide",
"metallic"
] | null |
mp-862982 | [
"Br",
"Ag"
] | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 30 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.006473866757005453
],
[
0,
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0.1601928025484085
],
[
0.6666666865348816,
0.3333333432674408,
0.1731405407190323
],
[
0.3333333432674408,
0.6666666865348816,
0.3268594741821289
],
[
0,
0,
0.339807... | {
"a": 6.939375400543213,
"b": 6.939375400543213,
"c": 19.001773834228516,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | Ag2Br3 | hard_negative | false | null | 0 | 0 | -0.589244 | true | [
"halide",
"metallic"
] | null |
mp-863259 | [
"S",
"Pm"
] | [
61,
61,
61,
61,
61,
61,
61,
61,
61,
61,
61,
61,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 30 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5198415517807007
],
[
0,
0,
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],
[
0.6666666865348816,
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],
[
0.3333333432674408,
0.6666666865348816,
0.8134917616844177
],
[
0,
0,
0.85317492... | {
"a": 7.123402118682861,
"b": 7.123402118682861,
"c": 18.817529678344727,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | Pm2S3 | general_inorganic | false | null | 2.4211 | 0 | -2.33336 | false | [
"sulfide"
] | null |
mp-864635 | [
"Cl",
"Ag"
] | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
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17,
17,
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17,
17
] | 30 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.009447386488318443
],
[
0,
0,
0.1572192758321762
],
[
0.6666666865348816,
0.3333333432674408,
0.1761140525341034
],
[
0.3333333432674408,
0.6666666865348816,
0.3238859474658966
],
[
0,
0,
0.342780... | {
"a": 6.618860721588135,
"b": 6.618860721588135,
"c": 18.144657135009766,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | Ag2Cl3 | hard_negative | false | null | 0 | 0 | -0.499391 | true | [
"halide",
"metallic"
] | null |
mp-864675 | [
"N",
"Yb"
] | [
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 30 | 2 | [
[
0.6666666865348816,
0.6575914025306702,
0.0833333358168602
],
[
0.3424086272716522,
0.009075291454792023,
0.0833333358168602
],
[
0.9909247159957886,
0.3333333432674408,
0.0833333358168602
],
[
0.675741970539093,
0,
0.25
],
[
0.324258029460907,
... | {
"a": 5.785815238952637,
"b": 5.785815238952637,
"c": 16.822391510009766,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | Yb3N2 | general_inorganic | false | null | 0.3418 | 0 | -1.507444 | false | null | null |
mp-865439 | [
"O",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 2 | [
[
0.3338886797428131,
0.0005553333321586251,
0.0833333358168602
],
[
0.9994446635246277,
0.3333333432674408,
0.0833333358168602
],
[
0.6666666865348816,
0.6661113500595093,
0.0833333358168602
],
[
0,
0.6672220230102539,
0.25
],
[
0.6672220230102539... | {
"a": 6.404373645782471,
"b": 6.404373645782471,
"c": 17.59249496459961,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | Th3O2 | hard_negative | false | null | 0 | 0.319492 | -2.301182 | true | [
"oxide",
"metallic"
] | null |
mp-866066 | [
"B",
"S"
] | [
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 30 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.24974533915519714
],
[
0.3333333432674408,
0.6666666865348816,
0.25025466084480286
],
[
0.3333333432674408,
0.6666666865348816,
0.08307866752147675
],
[
0,
0,
0.08358799666166306
],
[
0.3333333432674408,
... | {
"a": 5.45657205581665,
"b": 5.45657205581665,
"c": 23.286354064941406,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | B2S3 | general_inorganic | false | null | 1.5315 | 0.104786 | -0.63001 | false | [
"sulfide"
] | null |
mp-866083 | [
"N",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 30 | 2 | [
[
0.3414647877216339,
0.3333333432674408,
0.0833333358168602
],
[
0.9918685555458069,
0.6585351824760437,
0.0833333358168602
],
[
0.6666666865348816,
0.008131458424031734,
0.0833333358168602
],
[
0,
0.3252018690109253,
0.25
],
[
0.6747981309890747,... | {
"a": 5.650248050689697,
"b": 5.650248050689697,
"c": 15.707901000976562,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | Zr3N2 | hard_negative | false | null | 0 | 0.02127 | -1.615371 | true | [
"metallic"
] | null |
mp-867185 | [
"O",
"Pu"
] | [
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 2 | [
[
0.6680650115013123,
0.6680650115013123,
0.25
],
[
0,
0.33193498849868774,
0.25
],
[
0.33193498849868774,
0,
0.25
],
[
0.33473166823387146,
0.3333333432674408,
0.0833333358168602
],
[
0.6666666865348816,
0.0013983333483338356,
0.0833333358... | {
"a": 6.177127838134766,
"b": 6.177127838134766,
"c": 16.91606330871582,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | Pu3O2 | hard_negative | false | null | 0 | 0.344286 | -1.859083 | true | [
"oxide",
"metallic"
] | null |
mp-952567 | [
"S",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 30 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.17915932834148407
],
[
0.3333333432674408,
0.6666666865348816,
0.32084065675735474
],
[
0,
0,
0.15417400002479553
],
[
0.3333333432674408,
0.6666666865348816,
0.012492666952311993
],
[
0.3333333432674408,... | {
"a": 5.735299587249756,
"b": 5.735299587249756,
"c": 14.826057434082031,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | Fe2S3 | hard_negative | false | null | 0 | 0.119921 | -0.691541 | true | [
"sulfide",
"metallic"
] | null |
mp-974355 | [
"S",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 30 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.17804448306560516
],
[
0.3333333432674408,
0.6666666865348816,
0.32195550203323364
],
[
0.3333333432674408,
0.6666666865348816,
0.011377817019820213
],
[
0,
0,
0.15528884530067444
],
[
0.3333333432674408,... | {
"a": 6.13806676864624,
"b": 6.13806676864624,
"c": 16.584070205688477,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | Mn2S3 | hard_negative | false | null | 0 | 0.032707 | -0.903139 | true | [
"sulfide",
"metallic"
] | null |
mp-974381 | [
"S",
"Rh"
] | [
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 30 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.016773337498307228
],
[
0,
0,
0.14989332854747772
],
[
0.6666666865348816,
0.3333333432674408,
0.18343999981880188
],
[
0.3333333432674408,
0.6666666865348816,
0.3165600001811981
],
[
0,
0,
0.3501... | {
"a": 5.98491096496582,
"b": 5.98491096496582,
"c": 15.785422325134277,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | Rh2S3 | general_inorganic | false | null | 0.4203 | 0 | -0.611623 | false | [
"sulfide"
] | null |
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