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-570938 | [
"B",
"W"
] | [
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
74,
74,
74,
74
] | 14 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.473239004611969
],
[
0.3333333432674408,
0.6666666865348816,
0.973239004611969
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.026760999113321304
],
[
0,
0,
0.75
],
[
0.33333... | {
"a": 3.101746082305908,
"b": 3.101746082305908,
"c": 14.289694786071777,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | B5W2 | hard_negative | false | null | 0 | 0.548978 | 0.274059 | true | [
"metallic"
] | null |
mp-570953 | [
"Ga",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 24 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.9064627289772034
],
[
0.3333333432674408,
0.6666666865348816,
0.40646272897720337
],
[
0.3333333432674408,
0.6666666865348816,
0.09353727847337723
],
[
0.6666666865348816,
0.3333333432674408,
0.5935372710227966
... | {
"a": 6.097555637359619,
"b": 6.097555637359619,
"c": 13.970455169677734,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | HoGa3 | hard_negative | false | null | 0 | 0.020662 | -0.538768 | true | [
"metallic"
] | null |
mp-570960 | [
"Hf",
"Os"
] | [
72,
72,
72,
72,
76,
76,
76,
76,
76,
76,
76,
76
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.4329091012477875
],
[
0.6666666865348816,
0.3333333432674408,
0.5670909285545349
],
[
0.6666666865348816,
0.3333333432674408,
0.9329090714454651
],
[
0.3333333432674408,
0.6666666865348816,
0.06709089875221252
... | {
"a": 5.181612491607666,
"b": 5.181612491607666,
"c": 8.542195320129395,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | HfOs2 | hard_negative | false | null | 0 | 0.104839 | -0.459103 | true | [
"metallic"
] | null |
mp-570963 | [
"Cr",
"Ta"
] | [
73,
73,
73,
73,
24,
24,
24,
24,
24,
24,
24,
24
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.4404310882091522
],
[
0.6666666865348816,
0.3333333432674408,
0.9404311180114746
],
[
0.6666666865348816,
0.3333333432674408,
0.5595688819885254
],
[
0.3333333432674408,
0.6666666865348816,
0.05956891179084778
... | {
"a": 4.868692874908447,
"b": 4.868692874908447,
"c": 8.005870819091797,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TaCr2 | hard_negative | false | null | 0 | 0.07452 | 0.07452 | true | [
"metallic"
] | null |
mp-571003 | [
"C",
"Na"
] | [
11,
11,
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,
6,
6,
6,
6,
6,
6,
6,
... | 130 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.8333708047866821,
0.16662919521331787,
0.4713495969772339
],
[
0.3333326578140259,
0.16666632890701294,
0.5857565402984619
],
[
0.33325839042663... | {
"a": 4.937416076660156,
"b": 4.937416076660156,
"c": 67.30313873291016,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | NaC64 | hard_negative | false | null | 0 | 0.013845 | 0.013845 | true | [
"metallic"
] | null |
mp-571365 | [
"Co",
"Sn"
] | [
27,
27,
27,
27,
50,
50
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75... | {
"a": 4.272690296173096,
"b": 4.272690296173096,
"c": 5.233851909637451,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Co2Sn | hard_negative | false | null | 0 | 0.221608 | 0.157688 | true | [
"metallic"
] | null |
mp-571501 | [
"Zn",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
... | 142 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.543016791343689,
0.4569832384586334,
0.25
],
[
0.543016791343689,
0.08603353053331375,
0.25
],
[
0.9139664769172668,
0.4569832384586334,
0.25
],
[
0.4569832384586334,
0.543016791343689,
0.75
... | {
"a": 14.62906551361084,
"b": 14.62906551361084,
"c": 14.246859550476074,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Pr13Zn58 | hard_negative | false | null | 0 | 0 | -0.319956 | true | [
"metallic"
] | null |
mp-571512 | [
"Te",
"Pt"
] | [
52,
52,
78,
78
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.262879848480225,
"b": 4.262879848480225,
"c": 5.661770820617676,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TePt | hard_negative | false | null | 0 | 0.138289 | -0.262728 | true | [
"metallic"
] | null |
mp-571557 | [
"V",
"Ga"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 22 | 2 | [
[
0.6871553063392639,
0.8435776829719543,
0.25
],
[
0.8435776829719543,
0.15642233192920685,
0.75
],
[
0.5,
0,
0
],
[
0.15642233192920685,
0.8435776829719543,
0.25
],
[
0.8435776829719543,
0.6871553063392639,
0.75
],
[
0.31284466385... | {
"a": 8.417409896850586,
"b": 8.417409896850586,
"c": 5.08914041519165,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | V6Ga5 | hard_negative | false | null | 0 | 0 | -0.257916 | true | [
"metallic"
] | null |
mp-579628 | [
"Gd",
"Tl"
] | [
64,
64,
64,
64,
81,
81
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
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0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25... | {
"a": 5.45596981048584,
"b": 5.45596981048584,
"c": 6.7329607009887695,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Gd2Tl | hard_negative | false | null | 0 | 0.762824 | 0.467376 | true | [
"metallic"
] | null |
mp-580102 | [
"Ni",
"Gd"
] | [
64,
64,
64,
64,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 38 | 2 | [
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.6720399856567383,
0.628150999546051,
0.75
],
[
0.16586700081825256,
0.8341330289840698,
... | {
"a": 8.290003776550293,
"b": 8.290003776550293,
"c": 8.01101303100586,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Gd2Ni17 | hard_negative | false | null | 0 | 0.599458 | 0.40357 | true | [
"metallic"
] | null |
mp-580354 | [
"Ni",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 24 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.45821842551231384
],
[
0.6666666865348816,
0.3333333432674408,
0.9582184553146362
],
[
0.6666666865348816,
0.3333333432674408,
0.5417815446853638
],
[
0.3333333432674408,
0.6666666865348816,
0.04178157076239586
... | {
"a": 4.8868303298950195,
"b": 4.8868303298950195,
"c": 16.39470863342285,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CeNi3 | hard_negative | false | null | 0 | 0 | -0.390227 | true | [
"metallic"
] | null |
mp-581595 | [
"Zn",
"Pu"
] | [
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
... | 142 | 2 | [
[
0.40953972935676575,
0.20476986467838287,
0.5527790784835815
],
[
0.4584285616874695,
0.5415714383125305,
0.75
],
[
0.8746093511581421,
0.7492186427116394,
0.25
],
[
0.08314286172389984,
0.5415714383125305,
0.75
],
[
0.7952301502227783,
0.590... | {
"a": 14.47072982788086,
"b": 14.47072982788086,
"c": 13.964822769165039,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Pu13Zn58 | hard_negative | false | null | 0 | 0.023546 | -0.077238 | true | [
"metallic"
] | null |
mp-581655 | [
"Cd",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
... | 142 | 2 | [
[
0.4109773337841034,
0.2054886668920517,
0.5521268844604492
],
[
0.8718637824058533,
0.7437275648117065,
0.25
],
[
0.2054886668920517,
0.4109773337841034,
0.052126869559288025
],
[
0.08562368154525757,
0.5428118109703064,
0.75
],
[
0.7945113182067... | {
"a": 16.029197692871094,
"b": 16.029197692871094,
"c": 15.69410228729248,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Pr13Cd58 | hard_negative | false | null | 0 | 0.005447 | -0.298683 | true | [
"metallic"
] | null |
mp-581920 | [
"Cd",
"La"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
... | 142 | 2 | [
[
0.4112872779369354,
0.2056436389684677,
0.5518262982368469
],
[
0.8722549080848694,
0.744509756565094,
0.25
],
[
0.2056436389684677,
0.4112872779369354,
0.05182630941271782
],
[
0.08457478135824203,
0.5422874093055725,
0.75
],
[
0.794356346130371... | {
"a": 16.143753051757812,
"b": 16.143753051757812,
"c": 15.765296936035156,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | La13Cd58 | hard_negative | false | null | 0 | 0 | -0.253934 | true | [
"metallic"
] | null |
mp-581958 | [
"Cd",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
... | 142 | 2 | [
[
0.41059714555740356,
0.20529857277870178,
0.5521162748336792
],
[
0.8716082572937012,
0.7432165741920471,
0.25
],
[
0.20529857277870178,
0.41059714555740356,
0.05211624875664711
],
[
0.08703853189945221,
0.5435192584991455,
0.75
],
[
0.7947014570... | {
"a": 15.81137752532959,
"b": 15.81137752532959,
"c": 15.471863746643066,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Nd13Cd58 | hard_negative | false | null | 0 | 0.008914 | -0.21855 | true | [
"metallic"
] | null |
mp-582240 | [
"Cd",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
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62,
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48,
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48,
48,
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48,
48,
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48,
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48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
... | 142 | 2 | [
[
0.20569099485874176,
0.7943090200424194,
0.0525440014898777
],
[
0.7433819770812988,
0.8716909885406494,
0.75
],
[
0.4113819897174835,
0.20569099485874176,
0.5525439977645874
],
[
0.5436995029449463,
0.4563004970550537,
0.25
],
[
0.58861798048019... | {
"a": 15.900418281555176,
"b": 15.900418281555176,
"c": 15.612045288085938,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Sm13Cd58 | hard_negative | false | null | 0 | 0.017323 | -0.200673 | true | [
"metallic"
] | null |
mp-582360 | [
"Pd",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 40 | 2 | [
[
0,
0,
0.75
],
[
0.3333333432674408,
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],
[
0.3333333432674408,
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],
[
0.3333333432674408,
0.6666666865348816,
0.15119199454784393
],
[
0.6666666865348816,
0.33333334326... | {
"a": 5.569879531860352,
"b": 5.569879531860352,
"c": 23.412845611572266,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TaPd3 | hard_negative | false | null | 0 | 0.068849 | -0.404833 | true | [
"metallic"
] | null |
mp-582709 | [
"Y",
"Cd"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
... | 142 | 2 | [
[
0.20607399940490723,
0.7939260005950928,
0.05280900001525879
],
[
0.7426760196685791,
0.8713380098342896,
0.75
],
[
0.41214799880981445,
0.20607399940490723,
0.5528090000152588
],
[
0.5444170236587524,
0.45558300614356995,
0.25
],
[
0.58785200119... | {
"a": 15.790732383728027,
"b": 15.790732383728027,
"c": 15.56765365600586,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Y13Cd58 | hard_negative | false | null | 0 | 0.025645 | -0.164251 | true | [
"metallic"
] | null |
mp-583266 | [
"Mg",
"Zn"
] | [
12,
12,
12,
12,
12,
12,
30,
30,
30,
30,
30,
30
] | 12 | 2 | [
[
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0.3333333432674408,
0.9339724183082581
],
[
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0.6666666865348816,
0.06602759659290314
],
[
0,
0,
0
],
[
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0.6666666865348816,
0.43397238850593567
],
[
0.6666666865348816,
0.3333333432674... | {
"a": 5.243759632110596,
"b": 5.243759632110596,
"c": 8.849777221679688,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | MgZn | hard_negative | false | null | 0 | 0.048932 | -0.057322 | true | [
"metallic"
] | null |
mp-594 | [
"S",
"Ni"
] | [
28,
28,
16,
16
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
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0.6666666865348816,
0.75
],
[
0.6666666865348816,
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0.25
]
] | {
"a": 3.4386701583862305,
"b": 3.4386701583862305,
"c": 5.181588172912598,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | NiS | hard_negative | false | null | 0 | 0.104749 | -0.520097 | true | [
"sulfide",
"metallic"
] | null |
mp-601223 | [
"B",
"N"
] | [
5,
5,
7,
7
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
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0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.4951202869415283,
"b": 2.4951202869415283,
"c": 4.404050827026367,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | BN | hard_negative | false | null | 0 | 2.562003 | 1.149024 | true | [
"metallic"
] | null |
mp-602 | [
"Mo",
"Te"
] | [
52,
52,
52,
52,
42,
42
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.6278226971626282
],
[
0.6666666865348816,
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],
[
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],
[
0.3333333432674408,
0.6666666865348816,
0.8721773028373718
... | {
"a": 3.5656545162200928,
"b": 3.5656545162200928,
"c": 14.647778511047363,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Te2Mo | general_inorganic | false | null | 0.8633 | 0 | -0.307372 | false | null | null |
mp-610 | [
"Mn",
"As"
] | [
25,
25,
33,
33
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
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]
] | {
"a": 3.747483968734741,
"b": 3.747483968734741,
"c": 5.716229438781738,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | MnAs | hard_negative | false | null | 0 | 0.033628 | -0.231443 | true | [
"metallic"
] | null |
mp-636316 | [
"In",
"Eu"
] | [
63,
63,
49,
49,
49,
49
] | 6 | 2 | [
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
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],
[
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],
[
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0.3333333432674408,
0.5448430180549622
],
[
0.333... | {
"a": 4.995598316192627,
"b": 4.995598316192627,
"c": 7.869990825653076,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | EuIn2 | hard_negative | false | null | 0 | 0 | -0.462747 | true | [
"metallic"
] | null |
mp-638079 | [
"In",
"Gd"
] | [
64,
64,
64,
64,
49,
49
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0,
0,
0
],
[
0,
0,
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],
[
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],
[
0.6666666865348816,
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],
[
0.3333333432674408,
0.6666666865348816,
0.25... | {
"a": 5.442254543304443,
"b": 5.442254543304443,
"c": 6.756903648376465,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Gd2In | hard_negative | false | null | 0 | 0 | -0.482922 | true | [
"metallic"
] | null |
mp-647 | [
"S",
"Nb"
] | [
41,
41,
16,
16
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
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0.25
]
] | {
"a": 3.306519031524658,
"b": 3.306519031524658,
"c": 6.677649021148682,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | NbS | hard_negative | false | null | 0 | 0.06573 | -1.152486 | true | [
"sulfide",
"metallic"
] | null |
mp-662 | [
"Ni",
"Se"
] | [
28,
28,
34,
34
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] | {
"a": 3.656273126602173,
"b": 3.656273126602173,
"c": 5.249509334564209,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | NiSe | hard_negative | false | null | 0 | 0.073789 | -0.255344 | true | [
"metallic"
] | null |
mp-680401 | [
"Zn",
"U"
] | [
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
30,
30,
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30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
... | 114 | 2 | [
[
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0.25
],
[
0.6666666865348816,
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],
[
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],
[
0.6666666865348816,
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0.75
],
[
0,
0,
0.4186260104179382... | {
"a": 8.991990089416504,
"b": 8.991990089416504,
"c": 26.34572410583496,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | U2Zn17 | hard_negative | false | null | 0 | 0 | -0.064824 | true | [
"metallic"
] | null |
mp-680531 | [
"Ca",
"Zn"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 32 | 2 | [
[
0,
0,
0.25
],
[
0.08639200031757355,
0.5431960225105286,
0.75
],
[
0.4568040072917938,
0.5431960225105286,
0.75
],
[
0.5431960225105286,
0.4568040072917938,
0.25
],
[
0.5431960225105286,
0.08639200031757355,
0.25
],
[
0,
0,
... | {
"a": 9.120916366577148,
"b": 9.120916366577148,
"c": 9.762361526489258,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CaZn3 | hard_negative | false | null | 0 | 0.257333 | -0.008091 | true | [
"metallic"
] | null |
mp-680564 | [
"Mg",
"Ce"
] | [
58,
58,
58,
58,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 38 | 2 | [
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
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],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.16523900628089905,
0.3304780125617981,
0.9... | {
"a": 10.318984031677246,
"b": 10.318984031677246,
"c": 10.156516075134277,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Ce2Mg17 | hard_negative | false | null | 0 | 0.033791 | -0.004786 | true | [
"metallic"
] | null |
mp-680606 | [
"Co",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
90,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 36 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.6753820180892944
],
[
0.6666666865348816,
0.3333333432674408,
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],
[
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0.9688420295715332
],
[
0.6666666865348816,
0.3333333432674408,
0.5311579704284668
]... | {
"a": 4.969843864440918,
"b": 4.969843864440918,
"c": 24.89805030822754,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Th2Co7 | hard_negative | false | null | 0 | 0.037336 | -0.074933 | true | [
"metallic"
] | null |
mp-685136 | [
"F",
"Bi"
] | [
83,
83,
9,
9,
9,
9,
9,
9
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
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],
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.078964002430439
],
[
0.6666666865348816,
0.333333343... | {
"a": 4.123933792114258,
"b": 4.123933792114258,
"c": 7.028042793273926,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | BiF3 | general_inorganic | false | null | 5.0744 | 0.071401 | -2.550125 | false | [
"halide"
] | null |
mp-6912 | [
"Mn",
"Sb"
] | [
25,
25,
25,
25,
51,
51
] | 6 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
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0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25... | {
"a": 4.527506351470947,
"b": 4.527506351470947,
"c": 5.491963863372803,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Mn2Sb | hard_negative | false | null | 0 | 0.22938 | 0.01397 | true | [
"metallic"
] | null |
mp-696572 | [
"P",
"Ti"
] | [
22,
22,
15,
15
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] | {
"a": 4.233910083770752,
"b": 4.233910083770752,
"c": 4.87092399597168,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TiP | hard_negative | false | null | 0 | 0.280598 | -1.007463 | true | [
"metallic"
] | null |
mp-6977 | [
"Be",
"N"
] | [
4,
4,
4,
4,
4,
4,
7,
7,
7,
7
] | 10 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.07848597317934036
],
[
0.6666666865348816,
0.3333333432674408,
0.5784859657287598
],
[
0.6666666865348816,
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0.9215140342712402
],
[
0.3333333432674408,
0.6666666865348816,
0.42151403427124023
... | {
"a": 2.841679334640503,
"b": 2.841679334640503,
"c": 9.746841430664062,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Be3N2 | general_inorganic | false | null | 3.3284 | 0.031514 | -1.185839 | false | null | null |
mp-7087 | [
"O",
"Si"
] | [
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.9375559687614441
],
[
0.3333333432674408,
0.6666666865348816,
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],
[
0.3333333432674408,
0.6666666865348816,
0.0624440498650074
],
[
0.6666666865348816,
0.3333333432674408,
0.5624440312385559
]... | {
"a": 5.232812881469727,
"b": 5.232812881469727,
"c": 8.539823532104492,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | SiO2 | general_inorganic | false | null | 5.3645 | 0.019207 | -3.253624 | false | [
"oxide",
"silicate"
] | null |
mp-736 | [
"Li",
"P"
] | [
3,
3,
3,
3,
3,
3,
15,
15
] | 8 | 2 | [
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
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],
[
0.6666666865348816,
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],
[
0.6666666865348816,
0.3333333432674408,
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],
[
0.33... | {
"a": 4.219273567199707,
"b": 4.219273567199707,
"c": 7.547057628631592,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Li3P | electrolyte_relevant | true | 6 | 0.6996 | 0 | -0.809361 | false | [
"li",
"electrolyte_candidate"
] | null |
mp-739 | [
"P",
"Ti"
] | [
22,
22,
22,
22,
15,
15,
15,
15
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.383484810590744
],
[
0.6666666865348816,
0.3333333432674408,
0.8834848403930664
],
[
0.6666666865348816,
0.3333333432674408,
0.6165151596069336
],
[
0.3333333432674408,
0.6666666865348816,
0.11651518195867538
]... | {
"a": 3.499143600463867,
"b": 3.499143600463867,
"c": 11.681839942932129,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TiP | hard_negative | false | null | 0 | 0 | -1.288061 | true | [
"metallic"
] | null |
mp-754197 | [
"O",
"Nd"
] | [
60,
60,
8,
8
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.559375524520874,
"b": 3.559375524520874,
"c": 5.974912166595459,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | NdO | hard_negative | false | null | 0 | 0.105419 | -3.04587 | true | [
"oxide",
"metallic"
] | null |
mp-754282 | [
"O",
"Sr"
] | [
38,
38,
8,
8
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] | {
"a": 3.553287982940674,
"b": 3.553287982940674,
"c": 6.21730375289917,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | SrO | general_inorganic | false | null | 2.9393 | 0.092605 | -2.983019 | false | [
"oxide"
] | null |
mp-754333 | [
"O",
"Ti"
] | [
22,
22,
8,
8
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] | {
"a": 2.8516080379486084,
"b": 2.8516080379486084,
"c": 5.567502975463867,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TiO | hard_negative | false | null | 0 | 0.132331 | -2.775626 | true | [
"oxide",
"metallic"
] | null |
mp-755189 | [
"O",
"Fe"
] | [
26,
26,
8,
8
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] | {
"a": 3.0670700073242188,
"b": 3.0670700073242188,
"c": 5.274655818939209,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | FeO | general_inorganic | false | null | 1.0366 | 0.113487 | -1.368033 | false | [
"oxide"
] | null |
mp-757 | [
"Li",
"As"
] | [
3,
3,
3,
3,
3,
3,
33,
33
] | 8 | 2 | [
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.5852149724960327
],
[
0.6666666865348816,
0.3333333432674408,
0.0852150022983551
],
[
0.6666666865348816,
0.3333333432674408,
0.4147849977016449
],
[
0.3333... | {
"a": 4.3414716720581055,
"b": 4.3414716720581055,
"c": 7.745608806610107,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Li3As | general_inorganic | true | 6 | 0.6365 | 0 | -0.841233 | false | [
"li"
] | null |
mp-7759 | [
"Sn",
"Ba"
] | [
56,
56,
50,
50,
50,
50,
50,
50
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.27318331599235535,
0.13659165799617767,
0.25
],
[
0.13659165799617767,
0.27318331599235535,
0.75
],
[
0.13659165799617767,
0.863408327102661... | {
"a": 7.347911834716797,
"b": 7.347911834716797,
"c": 5.649844646453857,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | BaSn3 | hard_negative | false | null | 0 | 0 | -0.443172 | true | [
"metallic"
] | null |
mp-7821 | [
"V",
"Sb"
] | [
23,
23,
51,
51
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] | {
"a": 4.1400580406188965,
"b": 4.1400580406188965,
"c": 5.590919017791748,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | VSb | hard_negative | false | null | 0 | 0.11946 | -0.056041 | true | [
"metallic"
] | null |
mp-7839 | [
"B",
"Re"
] | [
75,
75,
5,
5,
5,
5,
5,
5
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.05634734034538269
],
[
0.3333333432674408,
0.66666668653... | {
"a": 3.1294240951538086,
"b": 3.1294240951538086,
"c": 7.5979084968566895,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ReB3 | hard_negative | false | null | 0 | 1.150763 | 0.814264 | true | [
"metallic"
] | null |
mp-786 | [
"Mn",
"Sb"
] | [
25,
25,
51,
51
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] | {
"a": 4.153700828552246,
"b": 4.153700828552246,
"c": 5.787796497344971,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | MnSb | hard_negative | false | null | 0 | 0 | -0.303588 | true | [
"metallic"
] | null |
mp-788 | [
"Co",
"Te"
] | [
27,
27,
52,
52
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] | {
"a": 3.9092116355895996,
"b": 3.9092116355895996,
"c": 5.303517818450928,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CoTe | hard_negative | false | null | 0 | 0.090381 | -0.048279 | true | [
"metallic"
] | null |
mp-7897 | [
"P",
"K"
] | [
19,
19,
19,
19,
19,
19,
15,
15
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5811405777931213
],
[
0.6666666865348816,
0.3333333432674408,
0.08114057779312134
],
[
0.6666666865348816,
0.3333333432674408,
0.41885942220687866
],
[
0.3333333432674408,
0.6666666865348816,
0.9188594222068787
... | {
"a": 5.6740264892578125,
"b": 5.6740264892578125,
"c": 10.02199935913086,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | K3P | general_inorganic | false | null | 0.2117 | 0 | -0.335067 | false | null | null |
mp-7898 | [
"As",
"Rb"
] | [
37,
37,
37,
37,
37,
37,
33,
33
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5804009437561035
],
[
0.6666666865348816,
0.3333333432674408,
0.08040092885494232
],
[
0.6666666865348816,
0.3333333432674408,
0.4195990562438965
],
[
0.3333333432674408,
0.6666666865348816,
0.9195990562438965
... | {
"a": 6.080948352813721,
"b": 6.080948352813721,
"c": 10.7327241897583,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Rb3As | hard_negative | false | null | 0 | 0 | -0.246091 | true | [
"metallic"
] | null |
mp-794 | [
"Cr",
"Te"
] | [
24,
24,
52,
52
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] | {
"a": 4.136828422546387,
"b": 4.136828422546387,
"c": 6.329065799713135,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CrTe | hard_negative | false | null | 0 | 0.141852 | -0.246066 | true | [
"metallic"
] | null |
mp-7955 | [
"Li",
"Sb"
] | [
3,
3,
3,
3,
3,
3,
51,
51
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.9126306772232056
],
[
0.6666666865348816,
0.3333333432674408,
0.41263067722320557
],
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.5873693227767944
],
[
0.666... | {
"a": 4.672318458557129,
"b": 4.672318458557129,
"c": 8.3031587600708,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Li3Sb | general_inorganic | true | 6 | 0.4833 | 0 | -0.752113 | false | [
"li"
] | null |
mp-8033 | [
"F",
"Pu"
] | [
94,
94,
9,
9,
9,
9,
9,
9
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.4206753373146057
],
[
0.6666666865348816,
0.3333333432674408,
0.07932467013597488
],
[
0,
0,
0.2... | {
"a": 4.095424652099609,
"b": 4.095424652099609,
"c": 7.158965110778809,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | PuF3 | hard_negative | false | null | 0 | 0 | -4.190149 | true | [
"halide",
"metallic"
] | null |
mp-810 | [
"Ni",
"Sb"
] | [
28,
28,
51,
51
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] | {
"a": 3.9296698570251465,
"b": 3.9296698570251465,
"c": 5.11618709564209,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | NiSb | hard_negative | false | null | 0 | 0 | -0.254225 | true | [
"metallic"
] | null |
mp-8354 | [
"F",
"La"
] | [
57,
57,
9,
9,
9,
9,
9,
9
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.9200284481048584
],
[
0.6666666865348816,
0.3333333432674408,
0.4200284481048584
],
[
0,
0,
0.25... | {
"a": 4.149856090545654,
"b": 4.149856090545654,
"c": 7.326495170593262,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | LaF3 | general_inorganic | false | null | 5.761 | 0.018806 | -4.489463 | false | [
"halide"
] | null |
mp-8374 | [
"Na",
"S"
] | [
11,
11,
11,
11,
16,
16
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75... | {
"a": 4.663534164428711,
"b": 4.663534164428711,
"c": 6.635980129241943,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Na2S | general_inorganic | false | null | 1.681 | 0.103135 | -1.16611 | false | [
"sulfide"
] | null |
mp-849079 | [
"S",
"Ni"
] | [
28,
28,
16,
16,
16,
16
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.6426630020141602
],
[
0.3333333432674408,
0.6666666865348816,
0.8573369979858398
],
[
0.6666666865348816... | {
"a": 3.5162580013275146,
"b": 3.5162580013275146,
"c": 9.984633445739746,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | NiS2 | hard_negative | false | null | 0 | 0.191877 | -0.399649 | true | [
"sulfide",
"metallic"
] | null |
mp-8511 | [
"F",
"P"
] | [
15,
15,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 12 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.82962566614151,
0.6592513918876648,
0.75
],
[
0.1703743189573288,
0.82962566614151,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.... | {
"a": 5.4466447830200195,
"b": 5.4466447830200195,
"c": 6.024895191192627,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | PF5 | general_inorganic | false | null | 7.1089 | 0 | -2.726832 | false | [
"halide"
] | null |
mp-861487 | [
"Pr",
"Hg"
] | [
59,
59,
80,
80,
80,
80,
80,
80
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16109435260295868,
0.32218870520591736,
0.25
],
[
0.6778112649917603,
0.8389056324958801,
0.25
],
[
0.16109435260295868,
0.8389056324958801,... | {
"a": 6.819126605987549,
"b": 6.819126605987549,
"c": 5.0193634033203125,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | PrHg3 | hard_negative | false | null | 0 | 0 | -0.463145 | true | [
"metallic"
] | null |
mp-861511 | [
"P",
"Pu"
] | [
94,
94,
15,
15,
15,
15,
15,
15
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.39134499430656433,
0.19567249715328217,
0.75
],
[
0.8043274879455566,
0.19567249715328217,
0.75
],
[
0.8043274879455566,
0.6086549758911133,... | {
"a": 5.579649925231934,
"b": 5.579649925231934,
"c": 5.360857009887695,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | PuP3 | hard_negative | false | null | 0 | 0.049005 | -0.721506 | true | [
"metallic"
] | null |
mp-861592 | [
"Au",
"Pu"
] | [
94,
94,
79,
79,
79,
79,
79,
79
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1552775651216507,
0.3105551302433014,
0.25
],
[
0.689444899559021,
0.8447224497795105,
0.25
],
[
0.1552775651216507,
0.8447224497795105,
... | {
"a": 6.469748497009277,
"b": 6.469748497009277,
"c": 4.707431793212891,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | PuAu3 | hard_negative | false | null | 0 | 0 | -0.562856 | true | [
"metallic"
] | null |
mp-861610 | [
"Tc",
"Pd"
] | [
43,
43,
43,
43,
43,
43,
46,
46
] | 8 | 2 | [
[
0.842451810836792,
0.15754817426204681,
0.75
],
[
0.31509634852409363,
0.15754817426204681,
0.75
],
[
0.842451810836792,
0.6849036812782288,
0.75
],
[
0.15754817426204681,
0.842451810836792,
0.25
],
[
0.6849036812782288,
0.842451810836792,
... | {
"a": 5.4995436668396,
"b": 5.4995436668396,
"c": 4.370565891265869,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Tc3Pd | hard_negative | false | null | 0 | 0 | -0.089701 | true | [
"metallic"
] | null |
mp-861626 | [
"Tc",
"Rh"
] | [
43,
43,
43,
43,
43,
43,
45,
45
] | 8 | 2 | [
[
0.15962441265583038,
0.31924882531166077,
0.25
],
[
0.6807511448860168,
0.8403756022453308,
0.25
],
[
0.15962441265583038,
0.8403756022453308,
0.25
],
[
0.8403756022453308,
0.6807511448860168,
0.75
],
[
0.31924882531166077,
0.1596244126558303... | {
"a": 5.483424663543701,
"b": 5.483424663543701,
"c": 4.325654983520508,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Tc3Rh | hard_negative | false | null | 0 | 0 | -0.181402 | true | [
"metallic"
] | null |
mp-861630 | [
"Tc",
"Ru"
] | [
43,
43,
43,
43,
43,
43,
44,
44
] | 8 | 2 | [
[
0.1640201210975647,
0.3280402421951294,
0.25
],
[
0.6719597578048706,
0.8359798789024353,
0.25
],
[
0.1640201210975647,
0.8359798789024353,
0.25
],
[
0.8359798789024353,
0.6719597578048706,
0.75
],
[
0.3280402421951294,
0.1640201210975647,
... | {
"a": 5.475523948669434,
"b": 5.475523948669434,
"c": 4.330313205718994,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Tc3Ru | hard_negative | false | null | 0 | 0 | -0.056914 | true | [
"metallic"
] | null |
mp-861867 | [
"I",
"Ac"
] | [
89,
89,
53,
53,
53,
53,
53,
53
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.20505373179912567,
0.41010746359825134,
0.25
],
[
0.5898925065994263,
0.7949462532997131,
0.25
],
[
0.20505373179912567,
0.7949462532997131,... | {
"a": 11.036219596862793,
"b": 11.036219596862793,
"c": 4.414440155029297,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | AcI3 | general_inorganic | false | null | 2.5892 | 0 | -1.801003 | false | [
"halide"
] | null |
mp-861889 | [
"Sc",
"Tc"
] | [
21,
21,
21,
21,
21,
21,
43,
43
] | 8 | 2 | [
[
0.1718980222940445,
0.343796044588089,
0.25
],
[
0.6562039256095886,
0.8281019926071167,
0.25
],
[
0.1718980222940445,
0.8281019926071167,
0.25
],
[
0.8281019926071167,
0.6562039256095886,
0.75
],
[
0.343796044588089,
0.1718980222940445,
... | {
"a": 6.2464447021484375,
"b": 6.2464447021484375,
"c": 4.744814872741699,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Sc3Tc | hard_negative | false | null | 0 | 0.044152 | -0.070236 | true | [
"metallic"
] | null |
mp-861910 | [
"Sc",
"Hg"
] | [
21,
21,
21,
21,
21,
21,
80,
80
] | 8 | 2 | [
[
0.17039115726947784,
0.3407823145389557,
0.25
],
[
0.6592176556587219,
0.8296088576316833,
0.25
],
[
0.17039115726947784,
0.8296088576316833,
0.25
],
[
0.8296088576316833,
0.6592176556587219,
0.75
],
[
0.3407823145389557,
0.17039115726947784,... | {
"a": 6.2881855964660645,
"b": 6.2881855964660645,
"c": 5.212945461273193,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Sc3Hg | hard_negative | false | null | 0 | 0 | -0.270864 | true | [
"metallic"
] | null |
mp-861943 | [
"B",
"Pt"
] | [
5,
5,
78,
78,
78,
78,
78,
78
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3948189914226532,
0.1974094957113266,
0.75
],
[
0.8025904893875122,
0.1974094957113266,
0.75
],
[
0.8025904893875122,
0.6051809787750244,
... | {
"a": 7.1572418212890625,
"b": 7.1572418212890625,
"c": 2.7552459239959717,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | BPt3 | hard_negative | false | null | 0 | 0.112992 | -0.040951 | true | [
"metallic"
] | null |
mp-862259 | [
"Al",
"Sc"
] | [
21,
21,
21,
21,
21,
21,
13,
13
] | 8 | 2 | [
[
0.8288030028343201,
0.17119698226451874,
0.75
],
[
0.3423939645290375,
0.17119698226451874,
0.75
],
[
0.8288030028343201,
0.6576060652732849,
0.75
],
[
0.17119698226451874,
0.8288030028343201,
0.25
],
[
0.6576060652732849,
0.8288030028343201,... | {
"a": 6.31201171875,
"b": 6.31201171875,
"c": 5.079702854156494,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Sc3Al | hard_negative | false | null | 0 | 0 | -0.288817 | true | [
"metallic"
] | null |
mp-862260 | [
"Sc",
"Zn"
] | [
21,
21,
30,
30,
30,
30,
30,
30
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.8426685333251953,
0.6853370666503906,
0.75
],
[
0.314662903547287,
0.1573314517736435,
0.75
],
[
0.1573314517736435,
0.314662903547287,
... | {
"a": 5.8655009269714355,
"b": 5.8655009269714355,
"c": 4.333106994628906,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ScZn3 | hard_negative | false | null | 0 | 0 | -0.313134 | true | [
"metallic"
] | null |
mp-862289 | [
"Hg",
"Ac"
] | [
89,
89,
80,
80,
80,
80,
80,
80
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.15385548770427704,
0.3077109754085541,
0.25
],
[
0.6922889947891235,
0.8461444973945618,
0.25
],
[
0.15385548770427704,
0.8461444973945618,
... | {
"a": 7.129526138305664,
"b": 7.129526138305664,
"c": 5.087155342102051,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | AcHg3 | hard_negative | false | null | 0 | 0 | -0.477239 | true | [
"metallic"
] | null |
mp-862332 | [
"La",
"Hg"
] | [
57,
57,
80,
80,
80,
80,
80,
80
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.8401699662208557,
0.1598300039768219,
0.75
],
[
0.3196600079536438,
0.1598300039768219,
0.75
],
[
0.8401699662208557,
0.6803399920463562,
... | {
"a": 6.915007591247559,
"b": 6.915007591247559,
"c": 5.033937454223633,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | LaHg3 | hard_negative | false | null | 0 | 0 | -0.499076 | true | [
"metallic"
] | null |
mp-862586 | [
"Pd",
"Re"
] | [
75,
75,
75,
75,
75,
75,
46,
46
] | 8 | 2 | [
[
0.8403573036193848,
0.15964268147945404,
0.75
],
[
0.3192853629589081,
0.15964268147945404,
0.75
],
[
0.8403573036193848,
0.6807146072387695,
0.75
],
[
0.15964268147945404,
0.8403573036193848,
0.25
],
[
0.6807146072387695,
0.8403573036193848,... | {
"a": 5.540338039398193,
"b": 5.540338039398193,
"c": 4.4159674644470215,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Re3Pd | hard_negative | false | null | 0 | 0 | -0.057447 | true | [
"metallic"
] | null |
mp-862589 | [
"Re",
"Pt"
] | [
75,
75,
75,
75,
75,
75,
78,
78
] | 8 | 2 | [
[
0.1588309407234192,
0.3176618814468384,
0.25
],
[
0.6823381185531616,
0.8411690592765808,
0.25
],
[
0.1588309407234192,
0.8411690592765808,
0.25
],
[
0.8411690592765808,
0.6823381185531616,
0.75
],
[
0.3176618814468384,
0.1588309407234192,
... | {
"a": 5.564075469970703,
"b": 5.564075469970703,
"c": 4.413067817687988,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Re3Pt | hard_negative | false | null | 0 | 0 | -0.261059 | true | [
"metallic"
] | null |
mp-862604 | [
"Ni",
"Re"
] | [
75,
75,
75,
75,
75,
75,
28,
28
] | 8 | 2 | [
[
0.8339250683784485,
0.1660749465227127,
0.75
],
[
0.3321498930454254,
0.1660749465227127,
0.75
],
[
0.8339250683784485,
0.667850136756897,
0.75
],
[
0.1660749465227127,
0.8339250683784485,
0.25
],
[
0.667850136756897,
0.8339250683784485,
... | {
"a": 5.38807487487793,
"b": 5.38807487487793,
"c": 4.3524603843688965,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Re3Ni | hard_negative | false | null | 0 | 0 | -0.108916 | true | [
"metallic"
] | null |
mp-862617 | [
"Al",
"Ac"
] | [
89,
89,
13,
13,
13,
13,
13,
13
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.12916553020477295,
0.2583310604095459,
0.25
],
[
0.7416689395904541,
0.870834469795227,
0.25
],
[
0.12916553020477295,
0.870834469795227,
... | {
"a": 6.980687141418457,
"b": 6.980687141418457,
"c": 4.651583671569824,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | AcAl3 | hard_negative | false | null | 0 | 0 | -0.408916 | true | [
"metallic"
] | null |
mp-862620 | [
"Ru",
"Ir"
] | [
77,
77,
44,
44,
44,
44,
44,
44
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16581253707408905,
0.3316250741481781,
0.25
],
[
0.6683748960494995,
0.8341874480247498,
0.25
],
[
0.16581253707408905,
0.8341874480247498,
... | {
"a": 5.424600601196289,
"b": 5.424600601196289,
"c": 4.307989120483398,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | IrRu3 | hard_negative | false | null | 0 | 0 | -0.064791 | true | [
"metallic"
] | null |
mp-862630 | [
"Ru",
"Re"
] | [
75,
75,
44,
44,
44,
44,
44,
44
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.33513912558555603,
0.16756956279277802,
0.75
],
[
0.8324304223060608,
0.16756956279277802,
0.75
],
[
0.8324304223060608,
0.6648609042167664,... | {
"a": 5.4497246742248535,
"b": 5.4497246742248535,
"c": 4.302626609802246,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ReRu3 | hard_negative | false | null | 0 | 0 | -0.087014 | true | [
"metallic"
] | null |
mp-862655 | [
"Ru",
"W"
] | [
44,
44,
44,
44,
44,
44,
74,
74
] | 8 | 2 | [
[
0.1663179099559784,
0.3326358199119568,
0.25
],
[
0.6673641800880432,
0.8336820602416992,
0.25
],
[
0.1663179099559784,
0.8336820602416992,
0.25
],
[
0.8336820602416992,
0.6673641800880432,
0.75
],
[
0.3326358199119568,
0.1663179099559784,
... | {
"a": 5.47147798538208,
"b": 5.47147798538208,
"c": 4.354121685028076,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Ru3W | hard_negative | false | null | 0 | 0 | -0.043662 | true | [
"metallic"
] | null |
mp-862665 | [
"Ge",
"Ac"
] | [
89,
89,
32,
32,
32,
32,
32,
32
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.13488459587097168,
0.26976919174194336,
0.25
],
[
0.7302308082580566,
0.8651154041290283,
0.25
],
[
0.13488459587097168,
0.8651154041290283,... | {
"a": 6.648437023162842,
"b": 6.648437023162842,
"c": 4.911703586578369,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | AcGe3 | hard_negative | false | null | 0 | 0 | -0.44433 | true | [
"metallic"
] | null |
mp-862668 | [
"Ce",
"Hg"
] | [
58,
58,
80,
80,
80,
80,
80,
80
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1615711748600006,
0.3231423497200012,
0.25
],
[
0.6768576502799988,
0.838428795337677,
0.25
],
[
0.1615711748600006,
0.838428795337677,
... | {
"a": 6.839585781097412,
"b": 6.839585781097412,
"c": 5.031831741333008,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CeHg3 | hard_negative | false | null | 0 | 0 | -0.432295 | true | [
"metallic"
] | null |
mp-862679 | [
"Zn",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 24 | 2 | [
[
0,
0,
0.09127285331487656
],
[
0,
0,
0.5912728309631348
],
[
0,
0,
0.9087271690368652
],
[
0,
0,
0.40872713923454285
],
[
0.3333333432674408,
0.6666666865348816,
0.8435852527618408
],
[
0.6666666865348816,
0.3333333432674408,
... | {
"a": 5.00042200088501,
"b": 5.00042200088501,
"c": 16.18948745727539,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TaZn2 | hard_negative | false | null | 0 | 0 | -0.143207 | true | [
"metallic"
] | null |
mp-862689 | [
"Rb",
"Cs"
] | [
55,
55,
55,
55,
55,
55,
37,
37
] | 8 | 2 | [
[
0.16805413365364075,
0.3361082673072815,
0.25
],
[
0.6638917326927185,
0.8319458365440369,
0.25
],
[
0.16805413365364075,
0.8319458365440369,
0.25
],
[
0.8319458365440369,
0.6638917326927185,
0.75
],
[
0.3361082673072815,
0.16805413365364075,... | {
"a": 10.959345817565918,
"b": 10.959345817565918,
"c": 8.89406967163086,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Cs3Rb | hard_negative | false | null | 0 | 0.065905 | 0.065905 | true | [
"metallic"
] | null |
mp-862696 | [
"Ga",
"Ce"
] | [
58,
58,
31,
31,
31,
31,
31,
31
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.14069907367229462,
0.28139814734458923,
0.25
],
[
0.7186018228530884,
0.8593009114265442,
0.25
],
[
0.14069907367229462,
0.8593009114265442,... | {
"a": 6.489079475402832,
"b": 6.489079475402832,
"c": 4.537663459777832,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CeGa3 | hard_negative | false | null | 0 | 0 | -0.619209 | true | [
"metallic"
] | null |
mp-862709 | [
"Ag",
"Ce"
] | [
58,
58,
47,
47,
47,
47,
47,
47
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1458168625831604,
0.2916337251663208,
0.25
],
[
0.7083662748336792,
0.8541831374168396,
0.25
],
[
0.1458168625831604,
0.8541831374168396,
... | {
"a": 6.597171306610107,
"b": 6.597171306610107,
"c": 4.810736179351807,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CeAg3 | hard_negative | false | null | 0 | 0.063302 | -0.069313 | true | [
"metallic"
] | null |
mp-862732 | [
"Zn",
"Pm"
] | [
61,
61,
30,
30,
30,
30,
30,
30
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.14195244014263153,
0.28390488028526306,
0.25
],
[
0.7160951495170593,
0.8580475449562073,
0.25
],
[
0.14195244014263153,
0.8580475449562073,... | {
"a": 6.436635494232178,
"b": 6.436635494232178,
"c": 4.336826801300049,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | PmZn3 | hard_negative | false | null | 0 | 0 | -0.337185 | true | [
"metallic"
] | null |
mp-862756 | [
"Ga",
"Pr"
] | [
59,
59,
31,
31,
31,
31,
31,
31
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.13907575607299805,
0.2781515121459961,
0.25
],
[
0.7218484878540039,
0.860924243927002,
0.25
],
[
0.13907575607299805,
0.860924243927002,
... | {
"a": 6.515102386474609,
"b": 6.515102386474609,
"c": 4.53456974029541,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | PrGa3 | hard_negative | false | null | 0 | 0 | -0.636154 | true | [
"metallic"
] | null |
mp-862769 | [
"Ge",
"Rb"
] | [
37,
37,
32,
32,
32,
32,
32,
32
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.23516300320625305,
0.11758150160312653,
0.75
],
[
0.8824185132980347,
0.11758150160312653,
0.75
],
[
0.8824185132980347,
0.7648370265960693,... | {
"a": 7.512913703918457,
"b": 7.512913703918457,
"c": 4.947764873504639,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | RbGe3 | hard_negative | false | null | 0 | 0.117481 | 0.00268 | true | [
"metallic"
] | null |
mp-862770 | [
"Tc",
"Ir"
] | [
43,
43,
43,
43,
43,
43,
77,
77
] | 8 | 2 | [
[
0.8396857976913452,
0.16031423211097717,
0.75
],
[
0.32062846422195435,
0.16031423211097717,
0.75
],
[
0.8396857976913452,
0.6793715357780457,
0.75
],
[
0.16031423211097717,
0.8396857976913452,
0.25
],
[
0.6793715357780457,
0.8396857976913452... | {
"a": 5.495727062225342,
"b": 5.495727062225342,
"c": 4.34201192855835,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Tc3Ir | hard_negative | false | null | 0 | 0 | -0.253855 | true | [
"metallic"
] | null |
mp-862779 | [
"Tc",
"Os"
] | [
43,
43,
43,
43,
43,
43,
76,
76
] | 8 | 2 | [
[
0.8343334197998047,
0.1656665951013565,
0.75
],
[
0.331333190202713,
0.1656665951013565,
0.75
],
[
0.8343334197998047,
0.6686667799949646,
0.75
],
[
0.1656665951013565,
0.8343334197998047,
0.25
],
[
0.6686667799949646,
0.8343334197998047,
... | {
"a": 5.487695693969727,
"b": 5.487695693969727,
"c": 4.351143836975098,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Tc3Os | hard_negative | false | null | 0 | 0 | -0.068446 | true | [
"metallic"
] | null |
mp-862783 | [
"K",
"Tl"
] | [
19,
19,
81,
81,
81,
81,
81,
81
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.8533958196640015,
0.14660419523715973,
0.75
],
[
0.29320839047431946,
0.14660419523715973,
0.75
],
[
0.8533958196640015,
0.7067915797233582,... | {
"a": 7.747742652893066,
"b": 7.747742652893066,
"c": 5.248428821563721,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | KTl3 | hard_negative | false | null | 0 | 0.016269 | -0.068045 | true | [
"metallic"
] | null |
mp-862800 | [
"I",
"Pr"
] | [
59,
59,
53,
53,
53,
53,
53,
53
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.20973829925060272,
0.41947659850120544,
0.25
],
[
0.5805233716964722,
0.7902616858482361,
0.25
],
[
0.20973829925060272,
0.7902616858482361,... | {
"a": 11.143552780151367,
"b": 11.143552780151367,
"c": 4.172018527984619,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | PrI3 | general_inorganic | false | null | 1.9493 | 0 | -1.689724 | false | [
"halide"
] | null |
mp-862844 | [
"Al",
"Pa"
] | [
91,
91,
13,
13,
13,
13,
13,
13
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.14664997160434723,
0.29329994320869446,
0.25
],
[
0.7067000269889832,
0.853350043296814,
0.25
],
[
0.14664997160434723,
0.853350043296814,
... | {
"a": 6.282474994659424,
"b": 6.282474994659424,
"c": 4.534167289733887,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | PaAl3 | hard_negative | false | null | 0 | 0 | -0.285863 | true | [
"metallic"
] | null |
mp-862847 | [
"B",
"Pa"
] | [
91,
91,
5,
5,
5,
5,
5,
5
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.8875302672386169,
0.11246971040964127,
0.75
],
[
0.22493942081928253,
0.11246971040964127,
0.75
],
[
0.8875302672386169,
0.7750605940818787,... | {
"a": 5.434349536895752,
"b": 5.434349536895752,
"c": 3.455078601837158,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | PaB3 | hard_negative | false | null | 0 | 0.447663 | -0.215252 | true | [
"metallic"
] | null |
mp-862851 | [
"I",
"Pa"
] | [
91,
91,
53,
53,
53,
53,
53,
53
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.7894856929779053,
0.21051433682441711,
0.75
],
[
0.42102867364883423,
0.21051433682441711,
0.75
],
[
0.7894856929779053,
0.5789713263511658,... | {
"a": 11.381284713745117,
"b": 11.381284713745117,
"c": 3.9796173572540283,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | PaI3 | hard_negative | false | null | 0 | 0 | -1.146056 | true | [
"halide",
"metallic"
] | null |
mp-862852 | [
"Ni",
"Pa"
] | [
91,
91,
28,
28,
28,
28,
28,
28
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.15889489650726318,
0.31778979301452637,
0.25
],
[
0.6822102069854736,
0.8411051034927368,
0.25
],
[
0.15889489650726318,
0.8411051034927368,... | {
"a": 5.266239643096924,
"b": 5.266239643096924,
"c": 4.718471527099609,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | PaNi3 | hard_negative | false | null | 0 | 0 | -0.373891 | true | [
"metallic"
] | null |
mp-862853 | [
"P",
"Pa"
] | [
91,
91,
15,
15,
15,
15,
15,
15
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.37975698709487915,
0.18987849354743958,
0.75
],
[
0.810121476650238,
0.18987849354743958,
0.75
],
[
0.810121476650238,
0.6202430129051208,
... | {
"a": 5.557669639587402,
"b": 5.557669639587402,
"c": 5.4620490074157715,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | PaP3 | hard_negative | false | null | 0 | 0.075369 | -0.782715 | true | [
"metallic"
] | null |
mp-862854 | [
"Pd",
"Pa"
] | [
91,
91,
46,
46,
46,
46,
46,
46
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.8353611826896667,
0.16463881731033325,
0.75
],
[
0.3292776346206665,
0.16463881731033325,
0.75
],
[
0.8353611826896667,
0.6707223653793335,
... | {
"a": 5.686845302581787,
"b": 5.686845302581787,
"c": 5.054108142852783,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | PaPd3 | hard_negative | false | null | 0 | 0 | -0.781198 | true | [
"metallic"
] | null |
mp-862857 | [
"S",
"Pa"
] | [
91,
91,
16,
16,
16,
16,
16,
16
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.8226686716079712,
0.17733131349086761,
0.75
],
[
0.35466262698173523,
0.17733131349086761,
0.75
],
[
0.8226686716079712,
0.6453374028205872,... | {
"a": 5.831302165985107,
"b": 5.831302165985107,
"c": 4.953941822052002,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | PaS3 | hard_negative | false | null | 0 | 0 | -1.11354 | true | [
"sulfide",
"metallic"
] | null |
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