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-11324 | [
"Se",
"Ta"
] | [
73,
34,
34
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.75339275598526
],
[
0.3333333432674408,
0.6666666865348816,
0.24660727381706238
]
] | {
"a": 3.509847640991211,
"b": 3.509847640991211,
"c": 6.5995988845825195,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | TaSe2 | hard_negative | false | null | 0 | 0.030392 | -0.901662 | true | [
"metallic"
] | null |
mp-11397 | [
"Ni",
"Ga"
] | [
31,
31,
31,
28,
28
] | 5 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.3600405156612396
],
[
0.3333333432674408,
0.6666666865348816,
0.6399595141410828
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.8575603365898132
],
[
0.3333333432674408,
0.666666686534881... | {
"a": 4.010897636413574,
"b": 4.010897636413574,
"c": 4.8648810386657715,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Ga3Ni2 | hard_negative | false | null | 0 | 0 | -0.423786 | true | [
"metallic"
] | null |
mp-1170 | [
"S",
"Sn"
] | [
50,
16,
16
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.23465347290039062
],
[
0.6666666865348816,
0.3333333432674408,
0.7653465270996094
]
] | {
"a": 3.6743056774139404,
"b": 3.6743056774139404,
"c": 6.228831768035889,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | SnS2 | general_inorganic | false | null | 1.5148 | 0 | -0.47397 | false | [
"sulfide"
] | null |
mp-1173628 | [
"C",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,... | 73 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.8587129712104797
],
[
0,
0,
0.8852829933166504
],
[
0.6666666865348816,
0.3333333432674408,
0.9102460145950317
],
[
0,
0,
0.9620329737663269
],
[
0.3333333432674408,
0.6666666865348816,
0.93527400... | {
"a": 3.1821789741516113,
"b": 3.1821789741516113,
"c": 100.69320678710938,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Nb39C34 | hard_negative | false | null | 0 | 0.088002 | -0.516384 | true | [
"metallic"
] | null |
mp-1180789 | [
"K",
"Rh"
] | [
19,
19,
19,
45
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.8928850293159485
],
[
0.6666666865348816,
0.3333333432674408,
0.1071150004863739
],
[
0,
0,
0
]
] | {
"a": 5.80222225189209,
"b": 5.80222225189209,
"c": 6.278404235839844,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | K3Rh | hard_negative | false | null | 0 | 0.538553 | 0.538553 | true | [
"metallic"
] | null |
mp-1181450 | [
"Ge",
"Eu"
] | [
63,
32,
32
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.9491710066795349
],
[
0.3333333432674408,
0.6666666865348816,
0.050829000771045685
]
] | {
"a": 5.1053571701049805,
"b": 5.1053571701049805,
"c": 5.912818908691406,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | EuGe2 | hard_negative | false | null | 0 | 0.891908 | 0.301506 | true | [
"metallic"
] | null |
mp-1186 | [
"S",
"Zr"
] | [
40,
16,
16
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7620900273323059
],
[
0.3333333432674408,
0.6666666865348816,
0.2379099726676941
]
] | {
"a": 3.691382646560669,
"b": 3.691382646560669,
"c": 6.041077136993408,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | ZrS2 | general_inorganic | false | null | 1.0418 | 0 | -1.848309 | false | [
"sulfide"
] | null |
mp-1187843 | [
"Ti",
"Pb"
] | [
22,
22,
82,
82,
82,
82,
82,
82
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.2456810027360916
],
[
0.6666666865348816,
0.3333333432674408,
0.7543190121650696
],
[
0.17123450338840485,
0.3424690067768097,
0.7496160268783569
],
[
0.6575310230255127,
0.8287655115127563,
0.7496160268783569
... | {
"a": 6.533519268035889,
"b": 6.533519268035889,
"c": 5.842719554901123,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | TiPb3 | hard_negative | false | null | 0 | 0.313801 | 0.279883 | true | [
"metallic"
] | null |
mp-1204207 | [
"Ge",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 51 | 2 | [
[
0.8252413272857666,
0.9126206636428833,
0.728643000125885
],
[
0.0873793363571167,
0.1747586727142334,
0.728643000125885
],
[
0.0873793363571167,
0.9126206636428833,
0.728643000125885
],
[
0.1747586727142334,
0.0873793363571167,
0.271356999874115
],
... | {
"a": 13.555563926696777,
"b": 13.555563926696777,
"c": 5.4661478996276855,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Nb10Ge7 | hard_negative | false | null | 0 | 0.006243 | -0.456514 | true | [
"metallic"
] | null |
mp-1205930 | [
"Li",
"Ga"
] | [
3,
3,
3,
3,
3,
31,
31,
31,
31
] | 9 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.11853440850973129
],
[
0.6666666865348816,
0.3333333432674408,
0.8814656138420105
],
[
0.3333333432674408,
0.6666666865348816,
0.4468652307987213
],
[
0.6666666865348816,
0.3333333432674408,
0.5531347990036011
... | {
"a": 4.314048767089844,
"b": 4.314048767089844,
"c": 8.219423294067383,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Li5Ga4 | hard_negative | true | 5 | 0 | 0 | -0.384821 | true | [
"li",
"metallic"
] | null |
mp-1206157 | [
"Si",
"Cu"
] | [
29,
29,
29,
29,
29,
29,
29,
14,
14
] | 9 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.15486200153827667
],
[
0.6666666865348816,
0.3333333432674408,
0.8451380133628845
],
[
0.3333333432674408,
0.6666666865348816,
0.4957579970359802
],
[
0.6666666865348816,
0.3333333432674408,
0.5042420029640198
... | {
"a": 4.084768295288086,
"b": 4.084768295288086,
"c": 7.5873942375183105,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Cu7Si2 | hard_negative | false | null | 0 | 0.067138 | -0.008602 | true | [
"metallic"
] | null |
mp-1206370 | [
"Mg",
"Sb"
] | [
12,
12,
51,
51,
51
] | 5 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.16483299434185028
],
[
0.6666666865348816,
0.3333333432674408,
0.8351669907569885
],
[
0.3333333432674408,
0.6666666865348816,
0.5802749991416931
],
[
0.6666666865348816,
0.3333333432674408,
0.4197250008583069
... | {
"a": 4.695362091064453,
"b": 4.695362091064453,
"c": 7.490324974060059,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Mg2Sb3 | hard_negative | false | null | 0 | 0.075991 | -0.20943 | true | [
"metallic"
] | null |
mp-1206375 | [
"H",
"Dy"
] | [
66,
1,
1,
1
] | 4 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.04388999938964844
],
[
0.6666666865348816,
0.3333333432674408,
0.9561100006103516
],
[
0,
0,
0.5
]
] | {
"a": 3.8360157012939453,
"b": 3.8360157012939453,
"c": 4.286128997802734,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | DyH3 | hard_negative | false | null | 0 | 0.240159 | -0.483178 | true | [
"metallic"
] | null |
mp-1206683 | [
"S",
"Pb"
] | [
82,
16,
16
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.25266599655151367
],
[
0.6666666865348816,
0.3333333432674408,
0.7473340034484863
]
] | {
"a": 3.8752429485321045,
"b": 3.8752429485321045,
"c": 6.0997490882873535,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | PbS2 | general_inorganic | false | null | 0.4437 | 0.333843 | -0.28809 | false | [
"sulfide"
] | null |
mp-1206713 | [
"Al",
"Zn"
] | [
13,
13,
30
] | 3 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.3315122425556183
],
[
0.6666666865348816,
0.3333333432674408,
0.6684877276420593
],
[
0,
0,
0
]
] | {
"a": 2.8013131618499756,
"b": 2.8013131618499756,
"c": 6.821936130523682,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Al2Zn | hard_negative | false | null | 0 | 0.024579 | 0.024579 | true | [
"metallic"
] | null |
mp-1206914 | [
"Zn",
"Te"
] | [
30,
52,
52
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.2839969992637634
],
[
0.6666666865348816,
0.3333333432674408,
0.7160030007362366
]
] | {
"a": 4.186248302459717,
"b": 4.186248302459717,
"c": 5.199142932891846,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | ZnTe2 | hard_negative | false | null | 0 | 0.123775 | -0.332334 | true | [
"metallic"
] | null |
mp-1207013 | [
"Si",
"Rh"
] | [
14,
14,
45,
45,
45
] | 5 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.19910986721515656
],
[
0.6666666865348816,
0.3333333432674408,
0.8008901476860046
],
[
0.3333333432674408,
0.6666666865348816,
0.6736396551132202
],
[
0.6666666865348816,
0.3333333432674408,
0.3263603150844574
... | {
"a": 3.9694759845733643,
"b": 3.9694759845733643,
"c": 5.062093734741211,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Si2Rh3 | hard_negative | false | null | 0 | 0 | -0.854005 | true | [
"metallic"
] | null |
mp-1207060 | [
"Ti",
"I"
] | [
22,
53,
53
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.23148800432682037
],
[
0.6666666865348816,
0.3333333432674408,
0.7685120105743408
]
] | {
"a": 3.8604400157928467,
"b": 3.8604400157928467,
"c": 7.617037773132324,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | TiI2 | hard_negative | false | null | 0 | 0.105159 | -0.862857 | true | [
"halide",
"metallic"
] | null |
mp-1207193 | [
"Cu",
"Te"
] | [
29,
52,
52
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.27334195375442505
],
[
0.6666666865348816,
0.3333333432674408,
0.726658046245575
]
] | {
"a": 3.9937543869018555,
"b": 3.9937543869018555,
"c": 5.124307632446289,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | CuTe2 | hard_negative | false | null | 0 | 0.05918 | 0.003044 | true | [
"metallic"
] | null |
mp-1207204 | [
"F",
"Lu"
] | [
71,
9,
9,
9
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.6099893450737
],
[
0.6666666865348816,
0.3333333432674408,
0.39001068472862244
],
[
0,
0,
0
]
] | {
"a": 3.8158857822418213,
"b": 3.8158857822418213,
"c": 4.207186698913574,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | LuF3 | general_inorganic | false | null | 7.4832 | 0.00267 | -4.446491 | false | [
"halide"
] | null |
mp-1207227 | [
"Mg",
"Bi"
] | [
12,
12,
83,
83,
83
] | 5 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.1926259994506836
],
[
0.6666666865348816,
0.3333333432674408,
0.8073740005493164
],
[
0.3333333432674408,
0.6666666865348816,
0.6928030252456665
],
[
0.6666666865348816,
0.3333333432674408,
0.3071970045566559
]... | {
"a": 5.198190212249756,
"b": 5.198190212249756,
"c": 6.53980016708374,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Mg2Bi3 | hard_negative | false | null | 0 | 0.085662 | -0.033448 | true | [
"metallic"
] | null |
mp-1207843 | [
"S",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
16,
16,
16,
16,
16,
16,
16,
16
] | 15 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.1641404926776886,
0.3282809853553772,
0.7469589710235596
],
[
0.671... | {
"a": 6.382618427276611,
"b": 6.382618427276611,
"c": 6.049678802490234,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | V7S8 | hard_negative | false | null | 0 | 0.124181 | -1.166849 | true | [
"sulfide",
"metallic"
] | null |
mp-1213750 | [
"Cr",
"Te"
] | [
24,
24,
24,
24,
24,
52,
52,
52,
52,
52,
52,
52,
52
] | 13 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.23807121813297272
],
[
0.3333333432674408,
0.6666666865348816,
0.7619287967681885
],
... | {
"a": 7.876404762268066,
"b": 7.876404762268066,
"c": 6.270714282989502,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Cr5Te8 | hard_negative | false | null | 0 | 0.012062 | -0.462843 | true | [
"metallic"
] | null |
mp-1214190 | [
"Se",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
34,
34,
34,
34
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5376601219177246
],
[
0.6666666865348816,
0.3333333432674408,
0.4623398780822754
],
[
0.3333333432674408,
0.6666666865348816,
0.29501575231552124
],
[
0.6666666865348816,
0.3333333432674408,
0.7049842476844788
... | {
"a": 4.245778560638428,
"b": 4.245778560638428,
"c": 24.328882217407227,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Bi2Se | hard_negative | false | null | 0 | 0.066834 | -0.17432 | true | [
"metallic"
] | null |
mp-1214397 | [
"Te",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 45 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.35221755504608154
],
[
0.6666666865348816,
0.3333333432674408,
0.6477824449539185
],
[
0,
0,
0.068753182888031
],
[
0,
0,
0.931246817111969
],
[
0.3333333432674408,
0.6666666865348816,
0.823433935... | {
"a": 4.458734512329102,
"b": 4.458734512329102,
"c": 94.03974151611328,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Bi8Te7 | hard_negative | false | null | 0.0945 | 0.001833 | -0.21159 | false | null | null |
mp-1215 | [
"O",
"Ti"
] | [
22,
22,
8
] | 3 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.7300537824630737
],
[
0.6666666865348816,
0.3333333432674408,
0.26994624733924866
],
[
0,
0,
0
]
] | {
"a": 2.9540793895721436,
"b": 2.9540793895721436,
"c": 4.822338581085205,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Ti2O | hard_negative | false | null | 0 | 0 | -2.035562 | true | [
"oxide",
"metallic"
] | null |
mp-1215401 | [
"Cu",
"Zn"
] | [
30,
29,
29
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.6621415019035339
],
[
0.6666666865348816,
0.3333333432674408,
0.33785849809646606
]
] | {
"a": 2.5838255882263184,
"b": 2.5838255882263184,
"c": 6.2933735847473145,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | ZnCu2 | hard_negative | false | null | 0 | 0.027615 | -0.032888 | true | [
"metallic"
] | null |
mp-1215431 | [
"Co",
"Zn"
] | [
30,
27,
27
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.6532710194587708
],
[
0.6666666865348816,
0.3333333432674408,
0.34672901034355164
]
] | {
"a": 2.569544553756714,
"b": 2.569544553756714,
"c": 6.207065105438232,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | ZnCo2 | hard_negative | false | null | 0 | 0.058917 | 0.03677 | true | [
"metallic"
] | null |
mp-1216509 | [
"C",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
6,
6,
6,
6,
6,
6,
6,
6
] | 20 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.0418349988758564
],
[
0,
0,
0.3756740093231201
],
[
0.6666666865348816,
0.3333333432674408,
0.7098659873008728
],
[
0.6666666865348816,
0.3333333432674408,
0.9581649899482727
],
[
0.3333333432674408,
... | {
"a": 2.955202102661133,
"b": 2.955202102661133,
"c": 27.562753677368164,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | V3C2 | hard_negative | false | null | 0 | 0.142513 | -0.449582 | true | [
"metallic"
] | null |
mp-1216564 | [
"O",
"Tl"
] | [
81,
81,
8,
8,
8
] | 5 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.26708200573921204
],
[
0.3333333432674408,
0.6666666865348816,
0.7329180240631104
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.846231997013092
],
[
0.3333333432674408,
0.6666666865348... | {
"a": 3.592857599258423,
"b": 3.592857599258423,
"c": 6.51278829574585,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Tl2O3 | hard_negative | false | null | 0 | 0.116133 | -0.984305 | true | [
"oxide",
"metallic"
] | null |
mp-1216702 | [
"F",
"U"
] | [
92,
9,
9,
9
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.39073702692985535
],
[
0.3333333432674408,
0.6666666865348816,
0.609263002872467
],
[
0,
0,
0
]
] | {
"a": 4.175866603851318,
"b": 4.175866603851318,
"c": 4.6327056884765625,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | UF3 | hard_negative | false | null | 0.0849 | 0.10535 | -3.887268 | false | [
"halide"
] | null |
mp-1217121 | [
"S",
"Ti"
] | [
22,
22,
22,
16,
16,
16,
16
] | 7 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.24448299407958984
],
[
0.6666666865348816,
0.3333333432674408,
0.7555170059204102
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.8725559711456299
],
[
0.6666666865348816,
0.333333343267... | {
"a": 3.4064278602600098,
"b": 3.4064278602600098,
"c": 12.085769653320312,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Ti3S4 | hard_negative | false | null | 0 | 0.222128 | -1.487872 | true | [
"sulfide",
"metallic"
] | null |
mp-1217189 | [
"Ti",
"Mn"
] | [
22,
22,
22,
22,
22,
25,
25,
25,
25,
25,
25,
25
] | 12 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.06594255566596985
],
[
0.3333333432674408,
0.6666666865348816,
0.9340574741363525
],
[
0.3333333432674408,
0.6666666865348816,
0.5606575012207031
],
[
0.6666666865348816,
0.3333333432674408,
0.43934252858161926
... | {
"a": 5.122659683227539,
"b": 5.122659683227539,
"c": 7.7438740730285645,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Ti5Mn7 | hard_negative | false | null | 0 | 0.019533 | -0.240954 | true | [
"metallic"
] | null |
mp-1217264 | [
"Zr",
"Th"
] | [
90,
40,
40
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.6614059805870056
],
[
0.6666666865348816,
0.3333333432674408,
0.338593989610672
]
] | {
"a": 3.359067916870117,
"b": 3.359067916870117,
"c": 7.9755120277404785,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | ThZr2 | hard_negative | false | null | 0 | 0.123036 | 0.123036 | true | [
"metallic"
] | null |
mp-1217984 | [
"N",
"Ta"
] | [
73,
73,
73,
7
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.17393000423908234
],
[
0.6666666865348816,
0.3333333432674408,
0.8260700106620789
],
[
0,
0,
0
]
] | {
"a": 3.03222393989563,
"b": 3.03222393989563,
"c": 7.524137020111084,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Ta3N | hard_negative | false | null | 0 | 0.232528 | -0.538408 | true | [
"metallic"
] | null |
mp-1218120 | [
"C",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
6,
6,
6,
6,
6,
6,
6,
6
] | 20 | 2 | [
[
0,
0,
0.8766292333602905
],
[
0.6666666865348816,
0.3333333432674408,
0.20533187687397003
],
[
0.3333333432674408,
0.6666666865348816,
0.5410076975822449
],
[
0.3333333432674408,
0.6666666865348816,
0.7946681380271912
],
[
0,
0,
0.1233707... | {
"a": 3.128878593444824,
"b": 3.128878593444824,
"c": 30.193912506103516,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Ta3C2 | hard_negative | false | null | 0 | 0.005638 | -0.66558 | true | [
"metallic"
] | null |
mp-1218185 | [
"Co",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 24 | 2 | [
[
0,
0,
0.9087210297584534
],
[
0,
0,
0.09127900004386902
],
[
0.3333333432674408,
0.6666666865348816,
0.6475189924240112
],
[
0.6666666865348816,
0.3333333432674408,
0.35248100757598877
],
[
0.6666666865348816,
0.3333333432674408,
0.159447... | {
"a": 4.7093610763549805,
"b": 4.7093610763549805,
"c": 15.40815544128418,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | TaCo3 | hard_negative | false | null | 0 | 0.119979 | -0.120187 | true | [
"metallic"
] | null |
mp-1218948 | [
"P",
"Sn"
] | [
50,
50,
15,
15
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.6671839356422424
],
[
0.6666666865348816,
0.3333333432674408,
0.33281606435775757
],
[
0,
0,
0.8419663310050964
],
[
0,
0,
0.15803363919258118
]
] | {
"a": 4.132471561431885,
"b": 4.132471561431885,
"c": 6.876466751098633,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | SnP | hard_negative | false | null | 0 | 0.024516 | 0.019953 | true | [
"metallic"
] | null |
mp-1219462 | [
"Sb",
"Te"
] | [
51,
52,
52
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.30584144592285156
],
[
0.3333333432674408,
0.6666666865348816,
0.6941585540771484
]
] | {
"a": 4.357542991638184,
"b": 4.357542991638184,
"c": 5.817514896392822,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | SbTe2 | hard_negative | false | null | 0 | 0 | -0.39046 | true | [
"metallic"
] | null |
mp-1220321 | [
"Nb",
"Pt"
] | [
41,
78,
78
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.6733999848365784
],
[
0.6666666865348816,
0.3333333432674408,
0.32659998536109924
]
] | {
"a": 2.8580222129821777,
"b": 2.8580222129821777,
"c": 6.962028980255127,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | NbPt2 | hard_negative | false | null | 0 | 0.317794 | -0.431186 | true | [
"metallic"
] | null |
mp-1220631 | [
"S",
"Nb"
] | [
41,
41,
41,
16,
16,
16,
16
] | 7 | 2 | [
[
0,
0,
0.24493175745010376
],
[
0,
0,
0.7550682425498962
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.3713777959346771
],
[
0.6666666865348816,
0.3333333432674408,
0.6286221742630005
],
[
0.6666666865348816,
0.... | {
"a": 3.315883159637451,
"b": 3.315883159637451,
"c": 13.083952903747559,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Nb3S4 | hard_negative | false | null | 0 | 0.077491 | -1.309369 | true | [
"sulfide",
"metallic"
] | null |
mp-1220660 | [
"Co",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 24 | 2 | [
[
0,
0,
0.9083070158958435
],
[
0,
0,
0.09169299900531769
],
[
0.3333333432674408,
0.6666666865348816,
0.6492159962654114
],
[
0.6666666865348816,
0.3333333432674408,
0.3507840037345886
],
[
0.6666666865348816,
0.3333333432674408,
0.1605519... | {
"a": 4.7346367835998535,
"b": 4.7346367835998535,
"c": 15.463634490966797,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | NbCo3 | hard_negative | false | null | 0 | 0.076189 | -0.064316 | true | [
"metallic"
] | null |
mp-1220726 | [
"N",
"Nb"
] | [
41,
41,
7
] | 3 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25242000818252563
],
[
0.3333333432674408,
0.6666666865348816,
0.7475799918174744
],
[
0,
0,
0.5
]
] | {
"a": 3.1574201583862305,
"b": 3.1574201583862305,
"c": 4.856692790985107,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Nb2N | hard_negative | false | null | 0 | 0.117331 | -0.865573 | true | [
"metallic"
] | null |
mp-1221162 | [
"Fe",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 39 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.21690399944782257
],
[
0,
0,
0.5491669774055481
],
[
0.6666666865348816,
0.3333333432674408,
0.881397008895874
],
[
0.3333333432674408,
0.6666666865348816,
0.11860299855470657
],
[
0,
0,
0.4508329... | {
"a": 4.929454326629639,
"b": 4.929454326629639,
"c": 26.9346981048584,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Nb19Fe20 | hard_negative | false | null | 0 | 0.001916 | -0.108332 | true | [
"metallic"
] | null |
mp-1221473 | [
"C",
"Mo"
] | [
42,
42,
42,
6,
6
] | 5 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.16145700216293335
],
[
0.6666666865348816,
0.3333333432674408,
0.8385429978370667
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.6808350086212158
],
[
0.6666666865348816,
0.333333343267... | {
"a": 3.044109582901001,
"b": 3.044109582901001,
"c": 7.357940196990967,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Mo3C2 | hard_negative | false | null | 0 | 0.133463 | -0.014134 | true | [
"metallic"
] | null |
mp-1221487 | [
"Cl",
"Mo"
] | [
42,
42,
42,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 21 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.00484960014000535
],
[
0.3333333432674408,
0.6666666865348816,
0.9951503872871399
],
[
0.2031879723072052,
0.1015939861536026,
0.26673251390457153
],
[
0.8984060287475586,
0.79681205749... | {
"a": 10.649559020996094,
"b": 10.649559020996094,
"c": 5.681183338165283,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | MoCl6 | general_inorganic | false | null | 1.0905 | 0.000334 | -0.842648 | false | [
"halide"
] | null |
mp-1221489 | [
"C",
"Mo"
] | [
42,
42,
42,
42,
42,
42,
6,
6,
6,
6
] | 10 | 2 | [
[
0,
0,
0.2463189959526062
],
[
0,
0,
0.7536810040473938
],
[
0.3333333432674408,
0.6666666865348816,
0.40695899724960327
],
[
0.6666666865348816,
0.3333333432674408,
0.5930410027503967
],
[
0.6666666865348816,
0.3333333432674408,
0.9170939... | {
"a": 3.07277512550354,
"b": 3.07277512550354,
"c": 14.496023178100586,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Mo3C2 | hard_negative | false | null | 0 | 0.162742 | 0.015145 | true | [
"metallic"
] | null |
mp-1221498 | [
"C",
"Mo"
] | [
42,
42,
6
] | 3 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.2497684359550476
],
[
0.6666666865348816,
0.3333333432674408,
0.7502315640449524
],
[
0,
0,
0.5
]
] | {
"a": 3.0560495853424072,
"b": 3.0560495853424072,
"c": 4.6389570236206055,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Mo2C | hard_negative | false | null | 0 | 0.062764 | -0.076286 | true | [
"metallic"
] | null |
mp-1221567 | [
"Mn",
"Pt"
] | [
25,
78,
78
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.6837940216064453
],
[
0.6666666865348816,
0.3333333432674408,
0.3162060081958771
]
] | {
"a": 2.8584043979644775,
"b": 2.8584043979644775,
"c": 6.532504081726074,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | MnPt2 | hard_negative | false | null | 0 | 0.161306 | -0.189863 | true | [
"metallic"
] | null |
mp-1221793 | [
"N",
"Mn"
] | [
25,
25,
7
] | 3 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.2451609969139099
],
[
0.6666666865348816,
0.3333333432674408,
0.7548390030860901
],
[
0,
0,
0.5
]
] | {
"a": 2.8242716789245605,
"b": 2.8242716789245605,
"c": 4.401665210723877,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Mn2N | hard_negative | false | null | 0 | 0.070179 | -0.365304 | true | [
"metallic"
] | null |
mp-1222013 | [
"Mg",
"Al"
] | [
12,
13,
13
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.6563705205917358
],
[
0.6666666865348816,
0.3333333432674408,
0.34362950921058655
]
] | {
"a": 2.9340147972106934,
"b": 2.9340147972106934,
"c": 7.202537536621094,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | MgAl2 | hard_negative | false | null | 0 | 0.062526 | 0.050633 | true | [
"metallic"
] | null |
mp-1223062 | [
"Ag",
"La"
] | [
57,
57,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47
] | 12 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.9102889895439148
],
[
0.3333333432674408,
0.6666666865348816,
0.08971100300550461
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.8298280239105225,
0.17017200589179993,
0.261586993932724
],
[
0.8298280... | {
"a": 5.665038108825684,
"b": 5.665038108825684,
"c": 9.284160614013672,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | LaAg5 | hard_negative | false | null | 0 | 0.075566 | -0.109826 | true | [
"metallic"
] | null |
mp-1223728 | [
"In",
"Pt"
] | [
49,
49,
78
] | 3 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.2271060049533844
],
[
0.3333333432674408,
0.6666666865348816,
0.772894024848938
],
[
0,
0,
0.5
]
] | {
"a": 4.129049301147461,
"b": 4.129049301147461,
"c": 5.013641357421875,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | In2Pt | hard_negative | false | null | 0 | 0.286816 | -0.317704 | true | [
"metallic"
] | null |
mp-1224692 | [
"Fe",
"Pt"
] | [
26,
26,
78
] | 3 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.644540011882782
],
[
0.6666666865348816,
0.3333333432674408,
0.355459988117218
],
[
0,
0,
0
]
] | {
"a": 2.6175999641418457,
"b": 2.6175999641418457,
"c": 6.276851177215576,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Fe2Pt | hard_negative | false | null | 0 | 0.261964 | 0.1073 | true | [
"metallic"
] | null |
mp-1224694 | [
"Fe",
"Pd"
] | [
26,
26,
46
] | 3 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.6511200070381165
],
[
0.6666666865348816,
0.3333333432674408,
0.34887999296188354
],
[
0,
0,
0
]
] | {
"a": 2.7651288509368896,
"b": 2.7651288509368896,
"c": 6.140174865722656,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Fe2Pd | hard_negative | false | null | 0 | 0.120483 | 0.072372 | true | [
"metallic"
] | null |
mp-1224697 | [
"Fe",
"Ni"
] | [
26,
26,
28
] | 3 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.6714810132980347
],
[
0.6666666865348816,
0.3333333432674408,
0.32851898670196533
],
[
0,
0,
0
]
] | {
"a": 2.5176868438720703,
"b": 2.5176868438720703,
"c": 6.26658296585083,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Fe2Ni | hard_negative | false | null | 0 | 0.089329 | 0.044514 | true | [
"metallic"
] | null |
mp-1224698 | [
"N",
"Fe"
] | [
26,
26,
7
] | 3 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.24624000489711761
],
[
0.6666666865348816,
0.3333333432674408,
0.7537599802017212
],
[
0,
0,
0.5
]
] | {
"a": 2.8273675441741943,
"b": 2.8273675441741943,
"c": 4.193181991577148,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Fe2N | hard_negative | false | null | 0 | 0.172587 | -0.037181 | true | [
"metallic"
] | null |
mp-1224793 | [
"Fe",
"Pd"
] | [
26,
46,
46
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.6836109757423401
],
[
0.6666666865348816,
0.3333333432674408,
0.3163889944553375
]
] | {
"a": 2.7163615226745605,
"b": 2.7163615226745605,
"c": 6.492349147796631,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | FePd2 | hard_negative | false | null | 0 | 0.050728 | -0.045496 | true | [
"metallic"
] | null |
mp-1224800 | [
"Fe",
"Te"
] | [
26,
52,
52
] | 3 | 2 | [
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.25454801321029663
],
[
0.6666666865348816,
0.3333333432674408,
0.7454519867897034
]
] | {
"a": 3.7491440773010254,
"b": 3.7491440773010254,
"c": 5.8398308753967285,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | FeTe2 | hard_negative | false | null | 0 | 0.12369 | -0.338305 | true | [
"metallic"
] | null |
mp-1224826 | [
"Fe",
"Ga"
] | [
31,
26,
26
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.6665599942207336
],
[
0.6666666865348816,
0.3333333432674408,
0.33344000577926636
]
] | {
"a": 2.6530158519744873,
"b": 2.6530158519744873,
"c": 6.339091777801514,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | GaFe2 | hard_negative | false | null | 0 | 0.242541 | 0.090069 | true | [
"metallic"
] | null |
mp-1224858 | [
"Ni",
"Ga"
] | [
31,
28,
28
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.6686949729919434
],
[
0.3333333432674408,
0.6666666865348816,
0.33130499720573425
]
] | {
"a": 2.705442428588867,
"b": 2.705442428588867,
"c": 5.83960485458374,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | GaNi2 | hard_negative | false | null | 0 | 0.244225 | -0.088435 | true | [
"metallic"
] | null |
mp-1225239 | [
"Fe",
"Ge"
] | [
26,
26,
26,
32,
32
] | 5 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.3343999981880188
],
[
0.3333333432674408,
0.6666666865348816,
0.6656000018119812
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8334310054779053
],
[
0.3333333432674408,
0.6666666865348... | {
"a": 4.010181427001953,
"b": 4.010181427001953,
"c": 4.883183002471924,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Fe3Ge2 | hard_negative | false | null | 0 | 0.148308 | 0.012347 | true | [
"metallic"
] | null |
mp-1225515 | [
"Dy",
"Th"
] | [
66,
90,
90
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.663106381893158
],
[
0.6666666865348816,
0.3333333432674408,
0.33689361810684204
]
] | {
"a": 3.577932596206665,
"b": 3.577932596206665,
"c": 8.710899353027344,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | DyTh2 | hard_negative | false | null | 0 | 0.018257 | 0.018257 | true | [
"metallic"
] | null |
mp-1225705 | [
"H",
"Cu"
] | [
29,
29,
1,
1
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.27637600898742676
],
[
0.6666666865348816,
0.3333333432674408,
0.7236239910125732
],
[
0.3333333432674408,
0.6666666865348816,
0.8133820295333862
],
[
0.6666666865348816,
0.3333333432674408,
0.18661800026893616
... | {
"a": 2.839897394180298,
"b": 2.839897394180298,
"c": 4.685276985168457,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | CuH | hard_negative | false | null | 0 | 0.098205 | 0.098205 | true | [
"metallic"
] | null |
mp-1225746 | [
"N",
"Cu"
] | [
29,
29,
29,
7
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.1951960027217865
],
[
0.3333333432674408,
0.6666666865348816,
0.8048040270805359
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.74507999420166,
"b": 2.74507999420166,
"c": 6.612668991088867,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Cu3N | hard_negative | false | null | 0 | 0.514454 | 0.514454 | true | [
"metallic"
] | null |
mp-1225831 | [
"N",
"Cu"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
7,
7,
7
] | 13 | 2 | [
[
0.8365669846534729,
0.6731340289115906,
0.17087200284004211
],
[
0.5,
0,
0.5
],
[
0.1634330004453659,
0.3268660008907318,
0.8291280269622803
],
[
0.8365669846534729,
0.1634330004453659,
0.17087200284004211
],
[
0.5,
0.5,
0.5
],
[
... | {
"a": 5.423408031463623,
"b": 5.423408031463623,
"c": 6.613181114196777,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Cu10N3 | hard_negative | false | null | 0 | 0.197459 | 0.197459 | true | [
"metallic"
] | null |
mp-1226072 | [
"H",
"Co"
] | [
27,
27,
27,
27,
1
] | 5 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.8658552765846252
],
[
0.3333333432674408,
0.6666666865348816,
0.37679535150527954
],
[
0.6666666865348816,
0.3333333432674408,
0.13414472341537476
],
[
0.6666666865348816,
0.3333333432674408,
0.6232046484947205
... | {
"a": 2.5171966552734375,
"b": 2.5171966552734375,
"c": 8.093998908996582,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Co4H | hard_negative | false | null | 0 | 0.012287 | -0.00849 | true | [
"metallic"
] | null |
mp-1226350 | [
"Cr",
"Te"
] | [
24,
24,
24,
52,
52,
52,
52,
52
] | 8 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0.28222501277923584
],
[
0,
0,
0.7177749872207642
],
[
0.3333333432674408,
0.6666666865348816,
0.8158659934997559
],
[
0.3333333432674408,
0.6666666865348816,
0.3925189971923828
],
[
0.6666666865348816,
0.... | {
"a": 3.9890758991241455,
"b": 3.9890758991241455,
"c": 14.82580280303955,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Cr3Te5 | hard_negative | false | null | 0 | 0.247944 | -0.227315 | true | [
"metallic"
] | null |
mp-1226378 | [
"C",
"Cr"
] | [
24,
24,
6
] | 3 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.24670730531215668
],
[
0.3333333432674408,
0.6666666865348816,
0.7532926797866821
],
[
0,
0,
0.5
]
] | {
"a": 2.8155362606048584,
"b": 2.8155362606048584,
"c": 4.2309160232543945,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Cr2C | hard_negative | false | null | 0 | 0.06254 | -0.036045 | true | [
"metallic"
] | null |
mp-1226439 | [
"Co",
"Pd"
] | [
27,
27,
46
] | 3 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.6502220034599304
],
[
0.6666666865348816,
0.3333333432674408,
0.3497779965400696
],
[
0,
0,
0
]
] | {
"a": 2.6379306316375732,
"b": 2.6379306316375732,
"c": 6.3193440437316895,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Co2Pd | hard_negative | false | null | 0 | 0.076203 | 0.076203 | true | [
"metallic"
] | null |
mp-1228448 | [
"O",
"Al"
] | [
13,
13,
8,
8,
8
] | 5 | 2 | [
[
0,
0,
0.2779510021209717
],
[
0,
0,
0.7220489978790283
],
[
0.3333333432674408,
0.6666666865348816,
0.19945399463176727
],
[
0.6666666865348816,
0.3333333432674408,
0.8005459904670715
],
[
0,
0,
0.5
]
] | {
"a": 3.0174825191497803,
"b": 3.0174825191497803,
"c": 7.574635982513428,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Al2O3 | general_inorganic | false | null | 2.286 | 0.242821 | -3.18373 | false | [
"oxide"
] | null |
mp-1229093 | [
"Ag",
"Hg"
] | [
47,
47,
80
] | 3 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.657844066619873
],
[
0.6666666865348816,
0.3333333432674408,
0.34215593338012695
],
[
0,
0,
0
]
] | {
"a": 3.0567195415496826,
"b": 3.0567195415496826,
"c": 7.095433712005615,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Ag2Hg | hard_negative | false | null | 0 | 0.054669 | 0.054669 | true | [
"metallic"
] | null |
mp-1238797 | [
"S",
"Mo"
] | [
42,
16,
16
] | 3 | 2 | [
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.2553193271160126
],
[
0.6666666865348816,
0.3333333432674408,
0.7446807026863098
]
] | {
"a": 3.2274646759033203,
"b": 3.2274646759033203,
"c": 6.312473297119141,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | MoS2 | hard_negative | false | null | 0 | 0.296304 | -0.669839 | true | [
"sulfide",
"metallic"
] | null |
mp-1245668 | [
"Cu",
"As"
] | [
29,
29,
33,
33,
33
] | 5 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.7830309867858887
],
[
0.6666666865348816,
0.3333333432674408,
0.21696899831295013
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.3506619930267334
],
[
0.6666666865348816,
0.33333334326744... | {
"a": 4.057332992553711,
"b": 4.057332992553711,
"c": 6.090211868286133,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Cu2As3 | hard_negative | false | null | 0 | 0.174705 | 0.174705 | true | [
"metallic"
] | null |
mp-1247784 | [
"Se",
"Cs"
] | [
55,
55,
34
] | 3 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.760981023311615
],
[
0.3333333432674408,
0.6666666865348816,
0.2390190064907074
],
[
0,
0,
0
]
] | {
"a": 5.505006790161133,
"b": 5.505006790161133,
"c": 6.626413822174072,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Cs2Se | general_inorganic | false | null | 1.2841 | 0.098929 | -1.1661 | false | null | null |
mp-1272139 | [
"Br",
"Sn"
] | [
50,
35,
35
] | 3 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.24499617516994476
],
[
0.3333333432674408,
0.6666666865348816,
0.755003809928894
]
] | {
"a": 4.329809665679932,
"b": 4.329809665679932,
"c": 6.559905529022217,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | SnBr2 | hard_negative | false | null | 0 | 0.037405 | -1.135942 | true | [
"halide",
"metallic"
] | null |
mp-1297 | [
"Pd",
"Tl"
] | [
81,
81,
81,
81,
81,
81,
81,
81,
81,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 22 | 2 | [
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.748816967010498
],
[
0.6666666865348816,
0.3333333432674408,
0.25118303298950195
],
[
0.19266538321971893,
0.8073346018791199,
0.24622385203838348
],
[
0.19266538321971893,
0.3853307664... | {
"a": 9.070167541503906,
"b": 9.070167541503906,
"c": 5.7225213050842285,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Tl9Pd13 | hard_negative | false | null | 0 | 0 | -0.23576 | true | [
"metallic"
] | null |
mp-13060 | [
"O",
"Sc"
] | [
21,
21,
8,
8,
8
] | 5 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.7511669993400574
],
[
0.3333333432674408,
0.6666666865348816,
0.24883300065994263
],
[
0.6666666865348816,
0.3333333432674408,
0.35203900933265686
],
[
0.3333333432674408,
0.6666666865348816,
0.6479610204696655
... | {
"a": 3.3896799087524414,
"b": 3.3896799087524414,
"c": 5.666015148162842,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Sc2O3 | general_inorganic | false | null | 3.3909 | 0.13189 | -3.836843 | false | [
"oxide"
] | null |
mp-13063 | [
"O",
"Tb"
] | [
65,
65,
8,
8,
8
] | 5 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.7508735060691833
],
[
0.3333333432674408,
0.6666666865348816,
0.24912649393081665
],
[
0.6666666865348816,
0.3333333432674408,
0.3540182113647461
],
[
0.3333333432674408,
0.6666666865348816,
0.6459817886352539
... | {
"a": 3.6818530559539795,
"b": 3.6818530559539795,
"c": 5.833172798156738,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Tb2O3 | general_inorganic | false | null | 4.1338 | 0.039209 | -3.942972 | false | [
"oxide"
] | null |
mp-13064 | [
"O",
"Dy"
] | [
66,
66,
8,
8,
8
] | 5 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.7505941987037659
],
[
0.3333333432674408,
0.6666666865348816,
0.24940578639507294
],
[
0.6666666865348816,
0.3333333432674408,
0.3538852035999298
],
[
0.3333333432674408,
0.6666666865348816,
0.6461148262023926
... | {
"a": 3.6556549072265625,
"b": 3.6556549072265625,
"c": 5.810771465301514,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Dy2O3 | general_inorganic | false | null | 4.1997 | 0.045607 | -3.959439 | false | [
"oxide"
] | null |
mp-13065 | [
"O",
"Ho"
] | [
67,
67,
8,
8,
8
] | 5 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.7501769661903381
],
[
0.3333333432674408,
0.6666666865348816,
0.24982303380966187
],
[
0.6666666865348816,
0.3333333432674408,
0.3540847897529602
],
[
0.3333333432674408,
0.6666666865348816,
0.6459152102470398
... | {
"a": 3.628674268722534,
"b": 3.628674268722534,
"c": 5.795622825622559,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Ho2O3 | general_inorganic | false | null | 4.2423 | 0.053765 | -3.973795 | false | [
"oxide"
] | null |
mp-13068 | [
"O",
"Lu"
] | [
71,
71,
8,
8,
8
] | 5 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.749923586845398
],
[
0.3333333432674408,
0.6666666865348816,
0.25007641315460205
],
[
0.6666666865348816,
0.3333333432674408,
0.3535632789134979
],
[
0.3333333432674408,
0.6666666865348816,
0.6464366912841797
]... | {
"a": 3.53161358833313,
"b": 3.53161358833313,
"c": 5.698965072631836,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Lu2O3 | general_inorganic | false | null | 4.0883 | 0.084159 | -4.039625 | false | [
"oxide"
] | null |
mp-13146 | [
"N",
"Ca"
] | [
20,
20,
20,
7,
7
] | 5 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.33396100997924805
],
[
0.3333333432674408,
0.6666666865348816,
0.666038990020752
],
[
0.6666666865348816,
0.3333333432674408,
0.7711619734764099
],
[
0.3333333432674408,
0.666666686534881... | {
"a": 3.8543777465820312,
"b": 3.8543777465820312,
"c": 6.932804107666016,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Ca3N2 | general_inorganic | false | null | 1.4173 | 0.092931 | -0.86679 | false | null | null |
mp-1391 | [
"F",
"Ag"
] | [
47,
47,
9
] | 3 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.6934042572975159
],
[
0.6666666865348816,
0.3333333432674408,
0.30659574270248413
],
[
0,
0,
0
]
] | {
"a": 2.9951012134552,
"b": 2.9951012134552,
"c": 5.725642204284668,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Ag2F | hard_negative | false | null | 0 | 0 | -0.83832 | true | [
"halide",
"metallic"
] | null |
mp-1662 | [
"Te",
"Au"
] | [
52,
52,
79
] | 3 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.7881106734275818
],
[
0.3333333432674408,
0.6666666865348816,
0.2118893414735794
],
[
0,
0,
0.5
]
] | {
"a": 4.148332118988037,
"b": 4.148332118988037,
"c": 5.063747406005859,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Te2Au | hard_negative | false | null | 0 | 0.018199 | -0.072705 | true | [
"metallic"
] | null |
mp-1690 | [
"S",
"Ta"
] | [
73,
16,
16
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7542821168899536
],
[
0.3333333432674408,
0.6666666865348816,
0.2457178831100464
]
] | {
"a": 3.382857322692871,
"b": 3.382857322692871,
"c": 6.167978763580322,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | TaS2 | hard_negative | false | null | 0 | 0.016096 | -1.364977 | true | [
"sulfide",
"metallic"
] | null |
mp-1907 | [
"Ti",
"Te"
] | [
22,
52,
52
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.74983149766922
],
[
0.3333333432674408,
0.6666666865348816,
0.25016850233078003
]
] | {
"a": 3.824209213256836,
"b": 3.824209213256836,
"c": 6.718252182006836,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | TiTe2 | hard_negative | false | null | 0 | 0 | -0.824443 | true | [
"metallic"
] | null |
mp-1940 | [
"N",
"Th"
] | [
90,
90,
7,
7,
7
] | 5 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.7512829899787903
],
[
0.6666666865348816,
0.3333333432674408,
0.24871699512004852
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.35826799273490906
],
[
0.6666666865348816,
0.3333333432674... | {
"a": 3.9134621620178223,
"b": 3.9134621620178223,
"c": 6.153220176696777,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Th2N3 | hard_negative | false | null | 0 | 0.119606 | -1.639256 | true | [
"metallic"
] | null |
mp-1952 | [
"Al",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 20 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.32175514101982117
],
[
0.3333333432674408,
0.6666666865348816,
0.6782448887825012
],
[
0.6666666865348816,
0.3333333432674408,
0.10771635174751282
],
[
0.3333333432674408,
0.6666666865348816,
0.8922836780548096
... | {
"a": 6.060746192932129,
"b": 6.060746192932129,
"c": 17.308643341064453,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Ba7Al13 | hard_negative | false | null | 0 | 0.024811 | -0.217451 | true | [
"metallic"
] | null |
mp-1968 | [
"O",
"La"
] | [
57,
57,
8,
8,
8
] | 5 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.7537643313407898
],
[
0.3333333432674408,
0.6666666865348816,
0.2462356835603714
],
[
0.6666666865348816,
0.3333333432674408,
0.35410934686660767
],
[
0.3333333432674408,
0.6666666865348816,
0.6458906531333923
... | {
"a": 3.9307777881622314,
"b": 3.9307777881622314,
"c": 6.1119537353515625,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | La2O3 | general_inorganic | false | null | 3.8248 | 0 | -3.875929 | false | [
"oxide"
] | null |
mp-2019249 | [
"Hg",
"Pb"
] | [
80,
82,
82
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.6731702089309692
],
[
0.3333333432674408,
0.6666666865348816,
0.32682979106903076
]
] | {
"a": 3.5919597148895264,
"b": 3.5919597148895264,
"c": 7.884622097015381,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | HgPb2 | hard_negative | false | null | 0 | 0.022302 | 0.022302 | true | [
"metallic"
] | null |
mp-2023482 | [
"O",
"Rb"
] | [
37,
37,
8
] | 3 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.715700089931488
],
[
0.3333333432674408,
0.6666666865348816,
0.28429991006851196
],
[
0,
0,
0.5
]
] | {
"a": 4.224251747131348,
"b": 4.224251747131348,
"c": 5.94829797744751,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Rb2O | general_inorganic | false | null | 0.7837 | 0.047853 | -1.019249 | false | [
"oxide"
] | null |
mp-2038287 | [
"Br",
"Hg"
] | [
80,
35,
35
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.7563680410385132
],
[
0.6666666865348816,
0.3333333432674408,
0.243631973862648
]
] | {
"a": 4.07866907119751,
"b": 4.07866907119751,
"c": 6.530917167663574,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | HgBr2 | general_inorganic | false | null | 2.036 | 0.033798 | -0.794973 | false | [
"halide"
] | null |
mp-20470 | [
"O",
"Gd"
] | [
64,
64,
8,
8,
8
] | 5 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.752123236656189
],
[
0.3333333432674408,
0.6666666865348816,
0.24787674844264984
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.35431087017059326
],
[
0.3333333432674408,
0.66666668653488... | {
"a": 3.7285258769989014,
"b": 3.7285258769989014,
"c": 5.894128799438477,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Gd2O3 | general_inorganic | false | null | 2.97 | 0.031174 | -3.864238 | false | [
"oxide"
] | null |
mp-2063 | [
"O",
"Pr"
] | [
59,
59,
8,
8,
8
] | 5 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.7527613043785095
],
[
0.3333333432674408,
0.6666666865348816,
0.24723868072032928
],
[
0.6666666865348816,
0.3333333432674408,
0.3544546663761139
],
[
0.3333333432674408,
0.6666666865348816,
0.6455453038215637
... | {
"a": 3.889357328414917,
"b": 3.889357328414917,
"c": 6.059171199798584,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Pr2O3 | general_inorganic | false | null | 3.7452 | 0.00104 | -3.728231 | false | [
"oxide"
] | null |
mp-2076 | [
"Se",
"Zr"
] | [
40,
34,
34
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7558823823928833
],
[
0.3333333432674408,
0.6666666865348816,
0.2441175878047943
]
] | {
"a": 3.811152458190918,
"b": 3.811152458190918,
"c": 6.399907112121582,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | ZrSe2 | general_inorganic | false | null | 0.3296 | 0 | -1.580534 | false | null | null |
mp-21385 | [
"Ni",
"In"
] | [
49,
49,
49,
28,
28
] | 5 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.35366103053092957
],
[
0.3333333432674408,
0.6666666865348816,
0.6463389992713928
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.8590562343597412
],
[
0.3333333432674408,
0.66666668653488... | {
"a": 4.385071277618408,
"b": 4.385071277618408,
"c": 5.29923152923584,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | In3Ni2 | hard_negative | false | null | 0 | 0 | -0.210676 | true | [
"metallic"
] | null |
mp-21400 | [
"Ga",
"Pt"
] | [
31,
31,
31,
78,
78
] | 5 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.6439374685287476
],
[
0.6666666865348816,
0.3333333432674408,
0.35606253147125244
],
[
0.3333333432674408,
0.6666666865348816,
0.16642144322395325
],
[
0.6666666865348816,
0.3333333432674... | {
"a": 4.243884563446045,
"b": 4.243884563446045,
"c": 5.24719762802124,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Ga3Pt2 | hard_negative | false | null | 0 | 0.003776 | -0.596849 | true | [
"metallic"
] | null |
mp-21423 | [
"O",
"Pu"
] | [
94,
94,
8,
8,
8
] | 5 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.24363400042057037
],
[
0.6666666865348816,
0.3333333432674408,
0.7563660144805908
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.6415029764175415
],
[
0.6666666865348816,
0.33333334326744... | {
"a": 3.7612674236297607,
"b": 3.7612674236297607,
"c": 5.972689151763916,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Pu2O3 | hard_negative | false | null | 0 | 0.091003 | -3.214051 | true | [
"oxide",
"metallic"
] | null |
mp-2194 | [
"Ti",
"Se"
] | [
22,
34,
34
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.23992784321308136
],
[
0.6666666865348816,
0.3333333432674408,
0.7600721716880798
]
] | {
"a": 3.5565669536590576,
"b": 3.5565669536590576,
"c": 6.347625732421875,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | TiSe2 | hard_negative | false | null | 0 | 0 | -1.426345 | true | [
"metallic"
] | null |
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