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-1245910 | [
"O",
"Te"
] | [
52,
52,
8,
8
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] | {
"a": 3.1766889095306396,
"b": 3.1766889095306396,
"c": 7.076848983764648,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TeO | hard_negative | false | null | 0 | 0.813549 | -0.307746 | true | [
"oxide",
"metallic"
] | null |
mp-1246153 | [
"N",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
7,
7,
7,
7
] | 10 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.34074699878692627
],
[
0.3333333432674408,
0.6666666865348816,
0.8407469987869263
],
[
0.3333333432674408,
0.6666666865348816,
0.6592530012130737
],
[
0.6666666865348816,
0.3333333432674408,
0.15925300121307373
... | {
"a": 3.0093624591827393,
"b": 3.0093624591827393,
"c": 14.791716575622559,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Ti3N2 | hard_negative | false | null | 0 | 0.136063 | -1.513575 | true | [
"metallic"
] | null |
mp-1249332 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 108 | 2 | [
[
0.00007378000009339303,
0.2382359355688095,
0.10087215900421143
],
[
0.7617640495300293,
0.7618378400802612,
0.10087215900421143
],
[
0.23816214501857758,
0.9999262094497681,
0.10087215900421143
],
[
0.9999262094497681,
0.7617640495300293,
0.600872159004... | {
"a": 13.134542465209961,
"b": 13.134542465209961,
"c": 15.333216667175293,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | SiO2 | general_inorganic | false | null | 5.689 | 0.018393 | -3.254439 | false | [
"oxide",
"silicate"
] | null |
mp-1250 | [
"In",
"Lu"
] | [
71,
71,
71,
71,
49,
49
] | 6 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25... | {
"a": 5.2422285079956055,
"b": 5.2422285079956055,
"c": 6.561899662017822,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Lu2In | hard_negative | false | null | 0 | 0 | -0.44098 | true | [
"metallic"
] | null |
mp-12553 | [
"Al",
"Pr"
] | [
59,
59,
13,
13,
13,
13,
13,
13
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.13805921375751495,
0.2761184275150299,
0.75
],
[
0.8619408011436462,
0.13805921375751495,
0.25
],
[
0.8619408011436462,
0.7238815426826477,
... | {
"a": 6.566908359527588,
"b": 6.566908359527588,
"c": 4.604819297790527,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | PrAl3 | hard_negative | false | null | 0 | 0 | -0.4841 | true | [
"metallic"
] | null |
mp-12600 | [
"Pr",
"Tl"
] | [
59,
59,
59,
59,
81,
81
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25... | {
"a": 5.616868495941162,
"b": 5.616868495941162,
"c": 6.972259998321533,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Pr2Tl | hard_negative | false | null | 0 | 0.014745 | -0.379221 | true | [
"metallic"
] | null |
mp-12657 | [
"Al",
"Hf"
] | [
72,
72,
72,
72,
13,
13,
13,
13,
13,
13,
13,
13
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.43522077798843384
],
[
0.6666666865348816,
0.3333333432674408,
0.9352207779884338
],
[
0.6666666865348816,
0.3333333432674408,
0.5647792220115662
],
[
0.3333333432674408,
0.6666666865348816,
0.06477920711040497
... | {
"a": 5.221381664276123,
"b": 5.221381664276123,
"c": 8.655821800231934,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | HfAl2 | hard_negative | false | null | 0 | 0 | -0.514484 | true | [
"metallic"
] | null |
mp-12659 | [
"Mn",
"Nb"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
41,
41,
41,
41
] | 12 | 2 | [
[
0.34005144238471985,
0.17002572119235992,
0.25
],
[
0.17002572119235992,
0.34005144238471985,
0.75
],
[
0.17002572119235992,
0.8299742937088013,
0.75
],
[
0.8299742937088013,
0.17002572119235992,
0.25
],
[
0,
0,
0.5
],
[
0,
0,... | {
"a": 5.088467121124268,
"b": 5.088467121124268,
"c": 7.93684720993042,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Mn2Nb | hard_negative | false | null | 0 | 0 | -0.081442 | true | [
"metallic"
] | null |
mp-12678 | [
"Mn",
"Ta"
] | [
73,
73,
73,
73,
25,
25,
25,
25,
25,
25,
25,
25
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.060256391763687134
],
[
0.6666666865348816,
0.3333333432674408,
0.5602563619613647
],
[
0.6666666865348816,
0.3333333432674408,
0.9397436380386353
],
[
0.3333333432674408,
0.6666666865348816,
0.43974360823631287
... | {
"a": 4.9516921043396,
"b": 4.9516921043396,
"c": 7.869175434112549,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TaMn2 | hard_negative | false | null | 0 | 0 | -0.131317 | true | [
"metallic"
] | null |
mp-1271850 | [
"O",
"Mn"
] | [
25,
25,
8,
8,
8,
8
] | 6 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.9068564772605896
],
[
0.3333333432674408,
0.6666666865348816,
0.5931435227394104
],
[
0.6666666865348816,
0.3333333432674408,
0.09314355254173279
],
[
0.6666666... | {
"a": 2.8549554347991943,
"b": 2.8549554347991943,
"c": 10.221742630004883,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | MnO2 | hard_negative | false | null | 0 | 0.068786 | -1.753742 | true | [
"oxide",
"metallic"
] | null |
mp-12735 | [
"K",
"Ag"
] | [
19,
19,
19,
19,
47,
47,
47,
47,
47,
47,
47,
47
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.06177482008934021
],
[
0.6666666865348816,
0.3333333432674408,
0.5617747902870178
],
[
0.6666666865348816,
0.3333333432674408,
0.9382252097129822
],
[
0.3333333432674408,
0.6666666865348816,
0.4382251799106598
... | {
"a": 5.837301731109619,
"b": 5.837301731109619,
"c": 9.792180061340332,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | KAg2 | hard_negative | false | null | 0 | 0.009691 | 0.009691 | true | [
"metallic"
] | null |
mp-1274 | [
"S",
"Co"
] | [
27,
27,
16,
16
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] | {
"a": 3.3466298580169678,
"b": 3.3466298580169678,
"c": 5.138775825500488,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CoS | hard_negative | false | null | 0 | 0.184856 | -0.275573 | true | [
"sulfide",
"metallic"
] | null |
mp-12748 | [
"Mn",
"Th"
] | [
90,
90,
90,
90,
25,
25,
25,
25,
25,
25,
25,
25
] | 12 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.9391810297966003
],
[
0.3333333432674408,
0.6666666865348816,
0.060819000005722046
],
[
0.3333333432674408,
0.6666666865348816,
0.43918099999427795
],
[
0.6666666865348816,
0.3333333432674408,
0.5608189702033997
... | {
"a": 5.342554092407227,
"b": 5.342554092407227,
"c": 8.46999454498291,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ThMn2 | hard_negative | false | null | 0 | 0.072649 | 0.072649 | true | [
"metallic"
] | null |
mp-1275937 | [
"O",
"Co"
] | [
27,
27,
8,
8,
8,
8
] | 6 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.09327463805675507
],
[
0.3333333432674408,
0.6666666865348816,
0.40672537684440613
],
[
0.6666666865348816,
0.3333333432674408,
0.9067253470420837
],
[
0.666666... | {
"a": 2.780151128768921,
"b": 2.780151128768921,
"c": 9.812592506408691,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CoO2 | hard_negative | false | null | 0 | 0.096502 | -0.975931 | true | [
"oxide",
"metallic"
] | null |
mp-13051 | [
"Si",
"Sr"
] | [
38,
38,
38,
38,
14,
14
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75... | {
"a": 5.413908004760742,
"b": 5.413908004760742,
"c": 7.55065393447876,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Sr2Si | hard_negative | false | null | 0 | 0.077875 | -0.355198 | true | [
"metallic"
] | null |
mp-1306 | [
"Al",
"Th"
] | [
90,
90,
13,
13,
13,
13,
13,
13
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.8607696890830994,
0.7215393781661987,
0.25
],
[
0.13923029601573944,
0.8607696890830994,
0.75
],
[
0.7215393781661987,
0.8607696890830994,
... | {
"a": 6.537982940673828,
"b": 6.537982940673828,
"c": 4.577929496765137,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ThAl3 | hard_negative | false | null | 0 | 0 | -0.437031 | true | [
"metallic"
] | null |
mp-13138 | [
"Cu",
"Sn"
] | [
29,
29,
29,
29,
29,
29,
50,
50
] | 8 | 2 | [
[
0.155772864818573,
0.844227135181427,
0.75
],
[
0.311545729637146,
0.155772864818573,
0.25
],
[
0.844227135181427,
0.688454270362854,
0.25
],
[
0.155772864818573,
0.311545729637146,
0.75
],
[
0.688454270362854,
0.844227135181427,
0.75
]... | {
"a": 5.506793975830078,
"b": 5.506793975830078,
"c": 4.272688388824463,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Cu3Sn | hard_negative | false | null | 0 | 0.036009 | 0.036009 | true | [
"metallic"
] | null |
mp-13148 | [
"N",
"Ca"
] | [
20,
20,
20,
20,
20,
20,
7,
7,
7,
7
] | 10 | 2 | [
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.9139360189437866
],
[
0.3333333432674408,
0.6666666865348816,
0.41393598914146423
],
[
0.3333333432674408,
0.6666666865348816,
0.08606400340795517
],
[
0.66... | {
"a": 3.8977019786834717,
"b": 3.8977019786834717,
"c": 13.244867324829102,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Ca3N2 | general_inorganic | false | null | 1.3742 | 0.194829 | -0.764891 | false | null | null |
mp-13173 | [
"N",
"Pt"
] | [
78,
78,
7,
7
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] | {
"a": 3.0912318229675293,
"b": 3.0912318229675293,
"c": 5.548442840576172,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | PtN | hard_negative | false | null | 0 | 1.153378 | 1.153378 | true | [
"metallic"
] | null |
mp-13178 | [
"N",
"Al"
] | [
13,
13,
7,
7
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] | {
"a": 3.3121156692504883,
"b": 3.3121156692504883,
"c": 4.187562942504883,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | AlN | general_inorganic | false | null | 3.2687 | 0.11529 | -1.564382 | false | null | null |
mp-1319 | [
"Zr",
"Te"
] | [
40,
40,
52,
52
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] | {
"a": 3.7359299659729004,
"b": 3.7359299659729004,
"c": 8.155712127685547,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ZrTe | hard_negative | false | null | 0 | 0.27331 | -0.769556 | true | [
"metallic"
] | null |
mp-13364 | [
"Ca",
"Zn"
] | [
20,
20,
20,
20,
30,
30,
30,
30,
30,
30,
30,
30
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.057813238352537155
],
[
0.6666666865348816,
0.3333333432674408,
0.5578132271766663
],
[
0.6666666865348816,
0.3333333432674408,
0.9421867728233337
],
[
0.3333333432674408,
0.6666666865348816,
0.44218677282333374
... | {
"a": 5.58827543258667,
"b": 5.58827543258667,
"c": 8.683899879455566,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CaZn2 | hard_negative | false | null | 0 | 0.025245 | -0.277661 | true | [
"metallic"
] | null |
mp-13365 | [
"Zn",
"Sr"
] | [
38,
38,
38,
38,
30,
30,
30,
30,
30,
30,
30,
30
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.4487430453300476
],
[
0.6666666865348816,
0.3333333432674408,
0.9487430453300476
],
[
0.6666666865348816,
0.3333333432674408,
0.5512569546699524
],
[
0.3333333432674408,
0.6666666865348816,
0.05125695839524269
... | {
"a": 5.89136266708374,
"b": 5.89136266708374,
"c": 8.90298080444336,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | SrZn2 | hard_negative | false | null | 0 | 0.04627 | -0.181774 | true | [
"metallic"
] | null |
mp-13499 | [
"Mg",
"Ho"
] | [
67,
67,
67,
67,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.9361830949783325
],
[
0.6666666865348816,
0.3333333432674408,
0.4361831247806549
],
[
0.6666666865348816,
0.3333333432674408,
0.06381688266992569
],
[
0.3333333432674408,
0.6666666865348816,
0.5638169050216675
... | {
"a": 6.003182888031006,
"b": 6.003182888031006,
"c": 9.778972625732422,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | HoMg2 | hard_negative | false | null | 0 | 0.010253 | -0.032503 | true | [
"metallic"
] | null |
mp-13503 | [
"Sc",
"Zn"
] | [
21,
21,
21,
21,
30,
30,
30,
30,
30,
30,
30,
30
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5613118410110474
],
[
0.6666666865348816,
0.3333333432674408,
0.06131182983517647
],
[
0.6666666865348816,
0.3333333432674408,
0.43868815898895264
],
[
0.3333333432674408,
0.6666666865348816,
0.9386881589889526
... | {
"a": 5.2258453369140625,
"b": 5.2258453369140625,
"c": 8.424725532531738,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ScZn2 | hard_negative | false | null | 0 | 0 | -0.346486 | true | [
"metallic"
] | null |
mp-1384466 | [
"O",
"Fe"
] | [
26,
26,
8,
8,
8,
8
] | 6 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.9065989851951599
],
[
0.6666666865348816,
0.3333333432674408,
0.5934010148048401
],
[
0.3333333432674408,
0.6666666865348816,
0.0934009999036789
],
[
0.33333334... | {
"a": 2.8871240615844727,
"b": 2.8871240615844727,
"c": 10.264806747436523,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | FeO2 | hard_negative | false | null | 0 | 0.319958 | -1.102618 | true | [
"oxide",
"metallic"
] | null |
mp-13854 | [
"B",
"Ru"
] | [
5,
5,
5,
5,
5,
5,
44,
44,
44,
44
] | 10 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.5305600762367249
],
[
0.6666666865348816,
0.3333333432674408,
0.030560070648789406
],
[
0.33333334326744... | {
"a": 2.9099936485290527,
"b": 2.9099936485290527,
"c": 12.780925750732422,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | B3Ru2 | hard_negative | false | null | 0 | 0 | -0.352497 | true | [
"metallic"
] | null |
mp-1386422 | [
"O",
"W"
] | [
74,
74,
8,
8,
8,
8,
8,
8
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.915028989315033
],
[
0.3333333432674408,
0.6666666865348816,
0.41502898931503296
],
[
0.3333333432674408... | {
"a": 3.5573980808258057,
"b": 3.5573980808258057,
"c": 10.939765930175781,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | WO3 | hard_negative | false | null | 0 | 1.228737 | -0.962124 | true | [
"oxide",
"metallic"
] | null |
mp-1387606 | [
"O",
"Cr"
] | [
24,
24,
8,
8,
8,
8,
8,
8
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.910955011844635
],
[
0.3333333432674408,
0.6666666865348816,
0.410955011844635
],
[
0.3333333432674408,
... | {
"a": 3.425626277923584,
"b": 3.425626277923584,
"c": 10.6443452835083,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CrO3 | hard_negative | false | null | 0 | 0.936154 | -0.621223 | true | [
"oxide",
"metallic"
] | null |
mp-1389 | [
"Al",
"Pu"
] | [
94,
94,
94,
94,
94,
94,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 24 | 2 | [
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.5852940082550049
],
[
0.3333333432674408,
0.6666666865348816,
0.08529400080442429
],
[
0.3333333432674408,
0.6666666865348816,
0.4147059917449951
],
[
0.666... | {
"a": 5.988728046417236,
"b": 5.988728046417236,
"c": 14.440570831298828,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | PuAl3 | hard_negative | false | null | 0 | 0.014238 | -0.392777 | true | [
"metallic"
] | null |
mp-1393040 | [
"O",
"V"
] | [
23,
23,
8,
8,
8,
8
] | 6 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.09124299883842468
],
[
0.6666666865348816,
0.3333333432674408,
0.4087570011615753
],
[
0.3333333432674408,
0.6666666865348816,
0.9087569713592529
],
[
0.3333333... | {
"a": 2.9686503410339355,
"b": 2.9686503410339355,
"c": 10.380648612976074,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | VO2 | hard_negative | false | null | 0 | 0.308777 | -2.213691 | true | [
"oxide",
"metallic"
] | null |
mp-1396061 | [
"O",
"Mo"
] | [
42,
42,
8,
8,
8,
8,
8,
8
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.9152230024337769
],
[
0.3333333432674408,
0.6666666865348816,
0.41522300243377686
],
[
0.333333343267440... | {
"a": 3.5332679748535156,
"b": 3.5332679748535156,
"c": 10.788962364196777,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | MoO3 | hard_negative | false | null | 0 | 0.964944 | -0.959698 | true | [
"oxide",
"metallic"
] | null |
mp-14017 | [
"K",
"Sb"
] | [
19,
19,
19,
19,
19,
19,
51,
51
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.9178407788276672
],
[
0.6666666865348816,
0.3333333432674408,
0.41784074902534485
],
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.5821592211723328
],
[
0.666... | {
"a": 6.073530197143555,
"b": 6.073530197143555,
"c": 10.777637481689453,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | K3Sb | general_inorganic | false | null | 0.3894 | 0 | -0.548281 | false | null | null |
mp-14018 | [
"K",
"As"
] | [
19,
19,
19,
19,
19,
19,
33,
33
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.9192997217178345
],
[
0.6666666865348816,
0.3333333432674408,
0.41929975152015686
],
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.5807002782821655
],
[
0.666... | {
"a": 5.789492130279541,
"b": 5.789492130279541,
"c": 10.242616653442383,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | K3As | general_inorganic | false | null | 0.1118 | 0 | -0.303323 | false | null | null |
mp-1403606 | [
"O",
"W"
] | [
74,
74,
8,
8,
8,
8
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.9134119749069214
],
[
0.3333333432674408,
0.6666666865348816,
0.4134120047092438
],
[
0.6666666865348816... | {
"a": 3.10880184173584,
"b": 3.10880184173584,
"c": 11.039334297180176,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | WO2 | hard_negative | false | null | 0 | 2.119973 | 0.083307 | true | [
"oxide",
"metallic"
] | null |
mp-1409 | [
"Ti",
"Ni"
] | [
22,
22,
22,
22,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 16 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0.8278492093086243,
0.6556984186172485,
0.25... | {
"a": 5.053601264953613,
"b": 5.053601264953613,
"c": 8.23143196105957,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TiNi3 | hard_negative | false | null | 0 | 0 | -0.482795 | true | [
"metallic"
] | null |
mp-14107 | [
"F",
"Np"
] | [
93,
93,
9,
9,
9,
9,
9,
9
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.41930514574050903
],
[
0.6666666865348816,
0.3333333432674408,
0.08069483935832977
],
[
0,
0,
0.... | {
"a": 4.122048854827881,
"b": 4.122048854827881,
"c": 7.300732135772705,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | NpF3 | hard_negative | false | null | 0 | 0 | -4.007879 | true | [
"halide",
"metallic"
] | null |
mp-1445035 | [
"O",
"Ti"
] | [
22,
22,
8,
8,
8,
8
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.9063929915428162
],
[
0.3333333432674408,
0.6666666865348816,
0.40639299154281616
],
[
0.666666686534881... | {
"a": 3.4455060958862305,
"b": 3.4455060958862305,
"c": 10.952301025390625,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TiO2 | hard_negative | false | null | 0 | 2.744549 | -0.763507 | true | [
"oxide",
"metallic"
] | null |
mp-1446026 | [
"O",
"Cr"
] | [
24,
24,
8,
8,
8,
8
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.9061679840087891
],
[
0.3333333432674408,
0.6666666865348816,
0.40616801381111145
],
[
0.666666686534881... | {
"a": 2.893873929977417,
"b": 2.893873929977417,
"c": 10.567490577697754,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CrO2 | hard_negative | false | null | 0 | 1.911297 | -0.136404 | true | [
"oxide",
"metallic"
] | null |
mp-1524274 | [
"K",
"I"
] | [
19,
19,
53,
53
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] | {
"a": 4.879282474517822,
"b": 4.879282474517822,
"c": 8.600055694580078,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | KI | general_inorganic | false | null | 4.4414 | 0.020392 | -1.649597 | false | [
"halide"
] | null |
mp-1524551 | [
"N",
"Zn"
] | [
30,
30,
30,
30,
30,
30,
7,
7,
7,
7
] | 10 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.07902581989765167
],
[
0.6666666865348816,
0.3333333432674408,
0.5790258049964905
],
[
0,
0,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.42097416520118713
],
[
0,
0,
0.75
],
[
0.66... | {
"a": 3.370403289794922,
"b": 3.370403289794922,
"c": 11.889320373535156,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Zn3N2 | hard_negative | false | null | 0.0032 | 0.014135 | -0.028788 | false | null | null |
mp-15668 | [
"Na",
"Se"
] | [
11,
11,
11,
11,
34,
34,
34,
34
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.6363622546195984
],
[
0.6666666865348816,
0.333333343267... | {
"a": 4.648530006408691,
"b": 4.648530006408691,
"c": 10.761449813842773,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | NaSe | general_inorganic | false | null | 0.4942 | 0 | -1.000118 | false | null | null |
mp-15679 | [
"Co",
"As"
] | [
27,
27,
33,
33
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] | {
"a": 3.5280113220214844,
"b": 3.5280113220214844,
"c": 4.977441310882568,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CoAs | hard_negative | false | null | 0 | 0.030692 | -0.186897 | true | [
"metallic"
] | null |
mp-15798 | [
"C",
"Mo"
] | [
42,
42,
42,
42,
42,
42,
6,
6,
6,
6,
6,
6
] | 12 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.9238319993019104
],
[
0.3333333432674408,
0.6666666865348816,
0.4238319993019104
],
[
0.3333333432674408,
0.6666666865348816,
0.0761680006980896
],
[
0.6666666865348816,
0.3333333432674408,
0.5761680006980896
]... | {
"a": 3.0735700130462646,
"b": 3.0735700130462646,
"c": 15.42037296295166,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | MoC | hard_negative | false | null | 0 | 0.255013 | 0.094594 | true | [
"metallic"
] | null |
mp-15799 | [
"N",
"Nb"
] | [
41,
41,
41,
41,
7,
7,
7,
7
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.8771510124206543
],
[
0.3333333432674408,
0.6666666865348816,
0.1228490024805069
],
[
0.3333333432674408,
0.6666666865348816,
0.3771510124206543
],
[
0.6666666865348816,
0.3333333432674408,
0.6228489875793457
]... | {
"a": 2.990748167037964,
"b": 2.990748167037964,
"c": 11.461404800415039,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | NbN | hard_negative | false | null | 0 | 0.205834 | -1.040957 | true | [
"metallic"
] | null |
mp-1589 | [
"Ti",
"Cr"
] | [
22,
22,
22,
22,
24,
24,
24,
24,
24,
24,
24,
24
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.4395584166049957
],
[
0.6666666865348816,
0.3333333432674408,
0.9395584464073181
],
[
0.6666666865348816,
0.3333333432674408,
0.5604415535926819
],
[
0.3333333432674408,
0.6666666865348816,
0.06044156849384308
... | {
"a": 4.85969352722168,
"b": 4.85969352722168,
"c": 7.78169059753418,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TiCr2 | hard_negative | false | null | 0 | 0.101902 | 0.101902 | true | [
"metallic"
] | null |
mp-1594 | [
"Ni",
"Ge"
] | [
28,
28,
28,
28,
32,
32
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25... | {
"a": 3.9798102378845215,
"b": 3.9798102378845215,
"c": 5.02387809753418,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Ni2Ge | hard_negative | false | null | 0 | 0.031854 | -0.232668 | true | [
"metallic"
] | null |
mp-1598 | [
"Na",
"P"
] | [
11,
11,
11,
11,
11,
11,
15,
15
] | 8 | 2 | [
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.5802155137062073
],
[
0.6666666865348816,
0.3333333432674408,
0.08021551370620728
],
[
0.6666666865348816,
0.3333333432674408,
0.4197844862937927
],
[
0.333... | {
"a": 4.920217037200928,
"b": 4.920217037200928,
"c": 8.76521110534668,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Na3P | general_inorganic | false | null | 0.4033 | 0 | -0.461604 | false | null | null |
mp-1628 | [
"Rh",
"Te"
] | [
52,
52,
45,
45
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] | {
"a": 4.027059078216553,
"b": 4.027059078216553,
"c": 5.693723201751709,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TeRh | hard_negative | false | null | 0 | 0.028882 | -0.352171 | true | [
"metallic"
] | null |
mp-16319 | [
"Rb",
"Sb"
] | [
37,
37,
37,
37,
37,
37,
51,
51
] | 8 | 2 | [
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.5823399424552917
],
[
0.6666666865348816,
0.3333333432674408,
0.08233994990587234
],
[
0.6666666865348816,
0.3333333432674408,
0.41766005754470825
],
[
0.33... | {
"a": 6.3752121925354,
"b": 6.3752121925354,
"c": 11.266633987426758,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Rb3Sb | hard_negative | false | null | 0.0878 | 0 | -0.395675 | false | null | null |
mp-1641 | [
"Cr",
"Sb"
] | [
24,
24,
51,
51
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] | {
"a": 4.0175676345825195,
"b": 4.0175676345825195,
"c": 5.890250205993652,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CrSb | hard_negative | false | null | 0 | 0.027645 | -0.00703 | true | [
"metallic"
] | null |
mp-16511 | [
"Al",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 26 | 2 | [
[
0.1185273751616478,
0.2370547503232956,
0.25
],
[
0.881472647190094,
0.1185273751616478,
0.75
],
[
0.2370547503232956,
0.1185273751616478,
0.75
],
[
0.7629452347755432,
0.881472647190094,
0.25
],
[
0.1185273751616478,
0.881472647190094,
0... | {
"a": 7.498577117919922,
"b": 7.498577117919922,
"c": 7.828367710113525,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Mn3Al10 | hard_negative | false | null | 0 | 0.009341 | -0.237701 | true | [
"metallic"
] | null |
mp-16513 | [
"Al",
"Nd"
] | [
60,
60,
13,
13,
13,
13,
13,
13
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.8604643940925598,
0.7209288477897644,
0.25
],
[
0.139535591006279,
0.8604643940925598,
0.75
],
[
0.7209288477897644,
0.8604643940925598,
... | {
"a": 6.507199287414551,
"b": 6.507199287414551,
"c": 4.602146148681641,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | NdAl3 | hard_negative | false | null | 0 | 0 | -0.492707 | true | [
"metallic"
] | null |
mp-1659 | [
"Re",
"Th"
] | [
90,
90,
90,
90,
75,
75,
75,
75,
75,
75,
75,
75
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.05991245061159134
],
[
0.6666666865348816,
0.3333333432674408,
0.5599124431610107
],
[
0.6666666865348816,
0.3333333432674408,
0.9400875568389893
],
[
0.3333333432674408,
0.6666666865348816,
0.44008755683898926
... | {
"a": 5.372769355773926,
"b": 5.372769355773926,
"c": 9.482044219970703,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ThRe2 | hard_negative | false | null | 0 | 0 | -0.10572 | true | [
"metallic"
] | null |
mp-1667 | [
"Co",
"Ge"
] | [
27,
27,
27,
27,
32,
32
] | 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": 4.005280017852783,
"b": 4.005280017852783,
"c": 5.015048980712891,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Co2Ge | hard_negative | false | null | 0 | 0.052239 | 0.003923 | true | [
"metallic"
] | null |
mp-16762 | [
"B",
"Pr"
] | [
59,
59,
5,
5,
5,
5,
5,
5
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.7894970178604126,
0.8947485089302063,
0.25
],
[
0.8947485089302063,
0.7894970178604126,
0.75
],
[
0.2105029970407486,
0.1052514985203743,
... | {
"a": 5.689382076263428,
"b": 5.689382076263428,
"c": 3.462951898574829,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | PrB3 | hard_negative | false | null | 0 | 0.478809 | -0.09349 | true | [
"metallic"
] | null |
mp-1677 | [
"Be",
"Mo"
] | [
4,
4,
4,
4,
4,
4,
4,
4,
42,
42,
42,
42
] | 12 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.8302921652793884,
0.6605843305587769,
0.25
],
[
0.16970783472061157,
0.8302921652793884,
0.75
],
[
0.6605843305587769,
0.8302921652793884,
0.75
],
[
0.33941566944122314,
0.16970783472061157,
0... | {
"a": 4.4418625831604,
"b": 4.4418625831604,
"c": 7.289287090301514,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Be2Mo | hard_negative | false | null | 0 | 0 | -0.319916 | true | [
"metallic"
] | null |
mp-16775 | [
"Cu",
"Cd"
] | [
48,
48,
48,
48,
29,
29,
29,
29,
29,
29,
29,
29
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.43885427713394165
],
[
0.6666666865348816,
0.3333333432674408,
0.9388542771339417
],
[
0.6666666865348816,
0.3333333432674408,
0.5611457228660583
],
[
0.3333333432674408,
0.6666666865348816,
0.06114573031663895
... | {
"a": 5.010386943817139,
"b": 5.010386943817139,
"c": 7.915572166442871,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CdCu2 | hard_negative | false | null | 0 | 0.012525 | 0.012525 | true | [
"metallic"
] | null |
mp-1679 | [
"Ni",
"La"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
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
] | 36 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.32619360089302063
],
[
0.6666666865348816,
0.3333333432674408,
0.8261935710906982
],
[
0.6666666865348816,
0.3333333432674408,
0.6738064289093018
],
[
0.3333333432674408,
0.6666666865348816,
0.17380641400814056
... | {
"a": 4.9829607009887695,
"b": 4.9829607009887695,
"c": 24.4698486328125,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | La2Ni7 | hard_negative | false | null | 0 | 0.00022 | -0.315119 | true | [
"metallic"
] | null |
mp-1682 | [
"As",
"Zr"
] | [
40,
40,
40,
40,
33,
33,
33,
33
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.11654335260391235
],
[
0.6666666865348816,
0.3333333432674408,
0.6165433526039124
],
[
0.6666666865348816,
0.3333333432674408,
0.8834566473960876
],
[
0.3333333432674408,
0.6666666865348816,
0.38345664739608765
... | {
"a": 3.8328709602355957,
"b": 3.8328709602355957,
"c": 12.895408630371094,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ZrAs | hard_negative | false | null | 0 | 0 | -1.136777 | true | [
"metallic"
] | null |
mp-1689 | [
"Hf",
"Re"
] | [
72,
72,
72,
72,
75,
75,
75,
75,
75,
75,
75,
75
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.061697520315647125
],
[
0.6666666865348816,
0.3333333432674408,
0.5616975426673889
],
[
0.6666666865348816,
0.3333333432674408,
0.9383024573326111
],
[
0.3333333432674408,
0.6666666865348816,
0.43830248713493347
... | {
"a": 5.255472183227539,
"b": 5.255472183227539,
"c": 8.603034973144531,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | HfRe2 | hard_negative | false | null | 0 | 0 | -0.394034 | true | [
"metallic"
] | null |
mp-17023 | [
"Ni",
"U"
] | [
92,
92,
92,
92,
28,
28,
28,
28,
28,
28,
28,
28
] | 12 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5582842826843262
],
[
0.6666666865348816,
0.3333333432674408,
0.9417157173156738
],
[
0.3333333432674408,
0.6666666865348816,
0.05828429013490677
],
[
0.3333333432674408,
0.6666666865348816,
0.44171571731567383
... | {
"a": 4.922321319580078,
"b": 4.922321319580078,
"c": 8.136052131652832,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | UNi2 | hard_negative | false | null | 0 | 0.008244 | -0.246479 | true | [
"metallic"
] | null |
mp-1704 | [
"Tb",
"Tl"
] | [
65,
65,
65,
65,
81,
81
] | 6 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75... | {
"a": 5.39678955078125,
"b": 5.39678955078125,
"c": 6.710235118865967,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Tb2Tl | hard_negative | false | null | 0 | 0.01177 | -0.258022 | true | [
"metallic"
] | null |
mp-1724 | [
"Fe",
"Er"
] | [
68,
68,
68,
68,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 38 | 2 | [
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.8949519991874695
],
[
0.3333333432674408,
0.66666668... | {
"a": 8.508390426635742,
"b": 8.508390426635742,
"c": 8.181634902954102,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Er2Fe17 | hard_negative | false | null | 0 | 0.023147 | -0.018665 | true | [
"metallic"
] | null |
mp-1769 | [
"Pd",
"Sb"
] | [
51,
51,
46,
46
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] | {
"a": 4.111573219299316,
"b": 4.111573219299316,
"c": 5.6410813331604,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | SbPd | hard_negative | false | null | 0 | 0 | -0.431955 | true | [
"metallic"
] | null |
mp-1773 | [
"B",
"Re"
] | [
75,
75,
5,
5,
5,
5
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.4522036612033844
],
[
0.3333333432674408,
0.6666666865348816,
0.9522036910057068
],
[
0.6666666865348816... | {
"a": 2.906761884689331,
"b": 2.906761884689331,
"c": 7.472912788391113,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ReB2 | hard_negative | false | null | 0 | 0 | -0.448666 | true | [
"metallic"
] | null |
mp-1775 | [
"Sn",
"Au"
] | [
50,
50,
79,
79
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.361026763916016,
"b": 4.361026763916016,
"c": 5.594004154205322,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | SnAu | hard_negative | false | null | 0 | 0 | -0.143543 | true | [
"metallic"
] | null |
mp-1791 | [
"Al",
"Rh"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
45,
45,
45,
45,
45,
45,
45,
45
] | 28 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.47180694341659546,
0.9436138868331909,
0.25
],
[
0.5281930565834045,
0.47180694341659546,
0.75
],
[
0.9436138868331909,
0.47180694341659546,
0.75
],
[
0.056386109441518784,
0.5281930565834045,
... | {
"a": 7.89879035949707,
"b": 7.89879035949707,
"c": 7.829161643981934,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Al5Rh2 | hard_negative | false | null | 0 | 0 | -0.806562 | true | [
"metallic"
] | null |
mp-1822 | [
"Ti",
"As"
] | [
22,
22,
22,
22,
33,
33,
33,
33
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.11749295890331268
],
[
0.6666666865348816,
0.3333333432674408,
0.6174929738044739
],
[
0.6666666865348816,
0.3333333432674408,
0.8825070261955261
],
[
0.3333333432674408,
0.6666666865348816,
0.3825070261955261
... | {
"a": 3.644453525543213,
"b": 3.644453525543213,
"c": 12.043479919433594,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TiAs | hard_negative | false | null | 0 | 0 | -1.053864 | true | [
"metallic"
] | null |
mp-1823 | [
"Al",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
13,
13
] | 8 | 2 | [
[
0.8299031853675842,
0.6598063111305237,
0.25
],
[
0.17009682953357697,
0.8299031853675842,
0.75
],
[
0.6598063111305237,
0.8299031853675842,
0.75
],
[
0.34019365906715393,
0.17009682953357697,
0.25
],
[
0.8299031853675842,
0.17009682953357697... | {
"a": 5.747697830200195,
"b": 5.747697830200195,
"c": 4.630547046661377,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Ti3Al | hard_negative | false | null | 0 | 0 | -0.29722 | true | [
"metallic"
] | null |
mp-1919 | [
"Cr",
"Zr"
] | [
40,
40,
40,
40,
24,
24,
24,
24,
24,
24,
24,
24
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.0598871111869812
],
[
0.6666666865348816,
0.3333333432674408,
0.5598871111869812
],
[
0.6666666865348816,
0.3333333432674408,
0.9401128888130188
],
[
0.3333333432674408,
0.6666666865348816,
0.4401128888130188
]... | {
"a": 5.077145576477051,
"b": 5.077145576477051,
"c": 8.056976318359375,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ZrCr2 | hard_negative | false | null | 0 | 0.188442 | 0.188442 | true | [
"metallic"
] | null |
mp-1935 | [
"Mg",
"Ba"
] | [
56,
56,
56,
56,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.44384485483169556
],
[
0.6666666865348816,
0.3333333432674408,
0.9438448548316956
],
[
0.6666666865348816,
0.3333333432674408,
0.5561551451683044
],
[
0.3333333432674408,
0.6666666865348816,
0.05615516006946564
... | {
"a": 6.644726276397705,
"b": 6.644726276397705,
"c": 10.58211898803711,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | BaMg2 | hard_negative | false | null | 0 | 0 | -0.051862 | true | [
"metallic"
] | null |
mp-1949 | [
"Ti",
"Mn"
] | [
22,
22,
22,
22,
25,
25,
25,
25,
25,
25,
25,
25
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.4392721354961395
],
[
0.6666666865348816,
0.3333333432674408,
0.9392721652984619
],
[
0.6666666865348816,
0.3333333432674408,
0.5607278347015381
],
[
0.3333333432674408,
0.6666666865348816,
0.060727860778570175
... | {
"a": 5.085816860198975,
"b": 5.085816860198975,
"c": 7.725053310394287,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TiMn2 | hard_negative | false | null | 0 | 0 | -0.272158 | true | [
"metallic"
] | null |
mp-196 | [
"Al",
"Co"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
27,
27,
27,
27,
27,
27,
27,
27
] | 28 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.4681275486946106,
0.9362550973892212,
0.25
],
[
0.5318724513053894,
0.4681275486946106,
0.75
],
[
0.9362550973892212,
0.4681275486946106,
0.75
],
[
0.06374488025903702,
0.5318724513053894,
0.2... | {
"a": 7.604740619659424,
"b": 7.604740619659424,
"c": 7.513984203338623,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Al5Co2 | hard_negative | false | null | 0 | 0 | -0.428094 | true | [
"metallic"
] | null |
mp-19713 | [
"Sc",
"In"
] | [
21,
21,
21,
21,
21,
21,
49,
49
] | 8 | 2 | [
[
0.8308191299438477,
0.16918088495731354,
0.25
],
[
0.6616382002830505,
0.8308191299438477,
0.75
],
[
0.16918088495731354,
0.3383617699146271,
0.75
],
[
0.8308191299438477,
0.6616382002830505,
0.25
],
[
0.3383617699146271,
0.16918088495731354,... | {
"a": 6.406585216522217,
"b": 6.406585216522217,
"c": 5.225193500518799,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Sc3In | hard_negative | false | null | 0 | 0 | -0.377049 | true | [
"metallic"
] | null |
mp-19733 | [
"In",
"Ce"
] | [
58,
58,
58,
58,
49,
49
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75... | {
"a": 5.55890417098999,
"b": 5.55890417098999,
"c": 6.736795425415039,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Ce2In | hard_negative | false | null | 0 | 0 | -0.406966 | true | [
"metallic"
] | null |
mp-19816 | [
"In",
"Sm"
] | [
62,
62,
62,
62,
49,
49
] | 6 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
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0.75
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75... | {
"a": 5.495980262756348,
"b": 5.495980262756348,
"c": 6.851339340209961,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Sm2In | hard_negative | false | null | 0 | 0 | -0.480162 | true | [
"metallic"
] | null |
mp-19854 | [
"In",
"Pr"
] | [
59,
59,
59,
59,
49,
49
] | 6 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
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0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75... | {
"a": 5.6133904457092285,
"b": 5.6133904457092285,
"c": 7.002048015594482,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Pr2In | hard_negative | false | null | 0 | 0.006703 | -0.458099 | true | [
"metallic"
] | null |
mp-19856 | [
"Sn",
"Pt"
] | [
50,
50,
78,
78
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.144070625305176,
"b": 4.144070625305176,
"c": 5.475578308105469,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | SnPt | hard_negative | false | null | 0 | 0 | -0.617789 | true | [
"metallic"
] | null |
mp-19890 | [
"Re",
"U"
] | [
92,
92,
92,
92,
75,
75,
75,
75,
75,
75,
75,
75
] | 12 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
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],
[
0.3333333432674408,
0.6666666865348816,
0.08926299959421158
],
[
0.3333333432674408,
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0.410737007856369
],
[
0.6666666865348816,
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]... | {
"a": 5.5253520011901855,
"b": 5.5253520011901855,
"c": 8.26491928100586,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | URe2 | hard_negative | false | null | 0 | 0.016301 | -0.00027 | true | [
"metallic"
] | null |
mp-20033 | [
"Sn",
"Ir"
] | [
50,
50,
77,
77
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.9940872192382812,
"b": 3.9940872192382812,
"c": 5.642923831939697,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | SnIr | hard_negative | false | null | 0 | 0 | -0.274734 | true | [
"metallic"
] | null |
mp-20074 | [
"Sr",
"In"
] | [
38,
38,
49,
49,
49,
49
] | 6 | 2 | [
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.3333333432674408,
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],
[
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],
[
0.3333333432674408,
0.6666666865348816,
0.5465115904808044
],
[
0.666... | {
"a": 5.044449806213379,
"b": 5.044449806213379,
"c": 8.115310668945312,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | SrIn2 | hard_negative | false | null | 0 | 0 | -0.44104 | true | [
"metallic"
] | null |
mp-20112 | [
"Ni",
"Sn"
] | [
28,
28,
28,
28,
28,
28,
50,
50
] | 8 | 2 | [
[
0.8405344486236572,
0.6810688972473145,
0.25
],
[
0.15946556627750397,
0.8405344486236572,
0.75
],
[
0.6810688972473145,
0.8405344486236572,
0.75
],
[
0.31893113255500793,
0.15946556627750397,
0.25
],
[
0.8405344486236572,
0.15946556627750397... | {
"a": 5.246281623840332,
"b": 5.246281623840332,
"c": 4.20958137512207,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Ni3Sn | hard_negative | false | null | 0 | 0.000659 | -0.185204 | true | [
"metallic"
] | null |
mp-203 | [
"Ni",
"Te"
] | [
28,
28,
52,
52
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] | {
"a": 3.990339994430542,
"b": 3.990339994430542,
"c": 5.293558120727539,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | NiTe | hard_negative | false | null | 0 | 0.036723 | -0.153694 | true | [
"metallic"
] | null |
mp-2034418 | [
"Cd",
"Ba"
] | [
56,
56,
48,
48,
48,
48,
48,
48
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.27204763889312744,
0.13602381944656372,
0.25
],
[
0.8639761805534363,
0.13602381944656372,
0.25
],
[
0.8639761805534363,
0.7279523611068726,... | {
"a": 7.625823020935059,
"b": 7.625823020935059,
"c": 4.991179943084717,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | BaCd3 | hard_negative | false | null | 0 | 0.049115 | -0.242134 | true | [
"metallic"
] | null |
mp-20382 | [
"Ti",
"Sn"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 22 | 2 | [
[
0.8437685370445251,
0.6875370740890503,
0.75
],
[
0.15623146295547485,
0.8437685370445251,
0.25
],
[
0.6875370740890503,
0.8437685370445251,
0.25
],
[
0.3124629259109497,
0.15623146295547485,
0.75
],
[
0.8437685370445251,
0.15623146295547485,... | {
"a": 9.280484199523926,
"b": 9.280484199523926,
"c": 5.691195011138916,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Ti6Sn5 | hard_negative | false | null | 0 | 0 | -0.393025 | true | [
"metallic"
] | null |
mp-2039 | [
"Sc",
"Mn"
] | [
21,
21,
21,
21,
25,
25,
25,
25,
25,
25,
25,
25
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.06594514846801758
],
[
0.6666666865348816,
0.3333333432674408,
0.5659451484680176
],
[
0.6666666865348816,
0.3333333432674408,
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],
[
0.3333333432674408,
0.6666666865348816,
0.4340548515319824
... | {
"a": 5.3423590660095215,
"b": 5.3423590660095215,
"c": 8.234702110290527,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ScMn2 | hard_negative | false | null | 0 | 0 | -0.16871 | true | [
"metallic"
] | null |
mp-20432 | [
"Fe",
"Ge"
] | [
26,
26,
26,
26,
32,
32
] | 6 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
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0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75... | {
"a": 4.13286828994751,
"b": 4.13286828994751,
"c": 5.00875186920166,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Fe2Ge | hard_negative | false | null | 0 | 0.110966 | -0.034207 | true | [
"metallic"
] | null |
mp-20473 | [
"Mn",
"Ge"
] | [
25,
25,
25,
25,
32,
32
] | 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": 4.1868157386779785,
"b": 4.1868157386779785,
"c": 5.106088161468506,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Mn2Ge | hard_negative | false | null | 0 | 0.053053 | -0.043133 | true | [
"metallic"
] | null |
mp-20485 | [
"Se",
"In"
] | [
49,
49,
49,
49,
34,
34,
34,
34
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.33030396699905396
],
[
0.6666666865348816,
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0.830303966999054
],
[
0.6666666865348816,
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0.669696033000946
],
[
0.3333333432674408,
0.6666666865348816,
0.16969603300094604
]... | {
"a": 4.041734218597412,
"b": 4.041734218597412,
"c": 17.428443908691406,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | InSe | general_inorganic | false | null | 0.459 | 0 | -0.676727 | false | null | null |
mp-20512 | [
"Fe",
"Sn"
] | [
26,
26,
50,
50
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] | {
"a": 4.086102485656738,
"b": 4.086102485656738,
"c": 5.1127190589904785,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | FeSn | hard_negative | false | null | 0 | 0.186828 | 0.184103 | true | [
"metallic"
] | null |
mp-20608 | [
"In",
"Tb"
] | [
65,
65,
65,
65,
49,
49
] | 6 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
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],
[
0.6666666865348816,
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],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25... | {
"a": 5.395631790161133,
"b": 5.395631790161133,
"c": 6.740843296051025,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Tb2In | hard_negative | false | null | 0 | 0 | -0.489019 | true | [
"metallic"
] | null |
mp-20686 | [
"In",
"Ho"
] | [
67,
67,
67,
67,
49,
49
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
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],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25... | {
"a": 5.335232734680176,
"b": 5.335232734680176,
"c": 6.686083793640137,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Ho2In | hard_negative | false | null | 0 | 0 | -0.332832 | true | [
"metallic"
] | null |
mp-2072 | [
"K",
"Te"
] | [
19,
19,
19,
19,
52,
52,
52,
52
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
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0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.6353867650032043
],
[
0.6666666865348816,
0.333333343267... | {
"a": 5.627971649169922,
"b": 5.627971649169922,
"c": 12.287825584411621,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | KTe | general_inorganic | false | null | 0.6709 | 0 | -1.013553 | false | null | null |
mp-20760 | [
"In",
"La"
] | [
57,
57,
57,
57,
49,
49
] | 6 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
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],
[
0.3333333432674408,
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0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75... | {
"a": 5.6537675857543945,
"b": 5.6537675857543945,
"c": 7.1568922996521,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | La2In | hard_negative | false | null | 0 | 0 | -0.487509 | true | [
"metallic"
] | null |
mp-20868 | [
"Fe",
"W"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
74,
74,
74,
74
] | 12 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.17034418880939484,
0.8296558260917664,
0.25
],
[
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0.75
],
[
0.8296558260917664,
0.6593116521835327,
0.75
],
[
0.17034418880939484,
0.3406883776187897,
0... | {
"a": 4.657414436340332,
"b": 4.657414436340332,
"c": 7.919651985168457,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Fe2W | hard_negative | false | null | 0 | 0 | -0.023269 | true | [
"metallic"
] | null |
mp-20883 | [
"Fe",
"Sn"
] | [
26,
26,
26,
26,
26,
26,
50,
50
] | 8 | 2 | [
[
0.15076899528503418,
0.30153799057006836,
0.25
],
[
0.6984620094299316,
0.8492310047149658,
0.25
],
[
0.15076899528503418,
0.8492310047149658,
0.25
],
[
0.8492310047149658,
0.6984620094299316,
0.75
],
[
0.30153799057006836,
0.1507689952850341... | {
"a": 5.4865899085998535,
"b": 5.4865899085998535,
"c": 4.310418128967285,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Fe3Sn | hard_negative | false | null | 0 | 0.035823 | 0.034461 | true | [
"metallic"
] | null |
mp-2099 | [
"S",
"Fe"
] | [
26,
26,
16,
16
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] | {
"a": 3.406602144241333,
"b": 3.406602144241333,
"c": 5.727024078369141,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | FeS | hard_negative | false | null | 0 | 0.315733 | -0.441708 | true | [
"sulfide",
"metallic"
] | null |
mp-210 | [
"Li",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 30 | 2 | [
[
0.5282608866691589,
0.05652179941534996,
0.75
],
[
0.9434782266616821,
0.47173911333084106,
0.75
],
[
0.5282608866691589,
0.47173911333084106,
0.75
],
[
0.47173911333084106,
0.9434782266616821,
0.25
],
[
0.05652179941534996,
0.528260886669158... | {
"a": 10.853035926818848,
"b": 10.853035926818848,
"c": 8.896659851074219,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | BaLi4 | hard_negative | true | 24 | 0 | 0 | -0.000739 | true | [
"li",
"metallic"
] | null |
mp-21030 | [
"Ti",
"Sn"
] | [
22,
22,
22,
22,
22,
22,
50,
50
] | 8 | 2 | [
[
0.16425099968910217,
0.32850199937820435,
0.75
],
[
0.6714980006217957,
0.8357489705085754,
0.75
],
[
0.16425099968910217,
0.8357489705085754,
0.75
],
[
0.8357489705085754,
0.6714980006217957,
0.25
],
[
0.32850199937820435,
0.1642509996891021... | {
"a": 5.912181854248047,
"b": 5.912181854248047,
"c": 4.756221771240234,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Ti3Sn | hard_negative | false | null | 0 | 0.00262 | -0.316435 | true | [
"metallic"
] | null |
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