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-1187584 | [
"Br",
"Tm"
] | [
69,
69,
35,
35
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.33133798837661743
],
[
0.6666666865348816,
0.3333333432674408,
0.8313379883766174
],
[
0.3333333432674408,
0.6666666865348816,
0.04366200044751167
],
[
0.6666666865348816,
0.3333333432674408,
0.5436620116233826
... | {
"a": 3.629523992538452,
"b": 3.629523992538452,
"c": 9.896987915039062,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | TmBr | hard_negative | false | null | 0 | 0.262673 | -1.223911 | true | [
"halide",
"metallic"
] | null |
mp-1187728 | [
"V",
"I"
] | [
23,
23,
53,
53
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.3524340093135834
],
[
0.6666666865348816,
0.3333333432674408,
0.852433979511261
],
[
0.3333333432674408,
0.6666666865348816,
0.022564999759197235
],
[
0.6666666865348816,
0.3333333432674408,
0.5225650072097778
... | {
"a": 4.181151866912842,
"b": 4.181151866912842,
"c": 8.460864067077637,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | VI | hard_negative | false | null | 0 | 0.904382 | 0.348504 | true | [
"halide",
"metallic"
] | null |
mp-1188284 | [
"Pd",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
46,
46,
46,
46,
46,
46
] | 20 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.3967379927635193
],
[
0.6666666865348816,
0.3333333432674408,
0.8967379927635193
],
[
0.1311659961938858,
0.8688340187072754,
0.24414800107479095
],
[
0.737667977809906,
0.8688340187072754,
0.24414800107479095
... | {
"a": 9.871925354003906,
"b": 9.871925354003906,
"c": 6.238539218902588,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | Ce7Pd3 | hard_negative | false | null | 0 | 0.051782 | -0.413122 | true | [
"metallic"
] | null |
mp-1188316 | [
"O",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 2 | [
[
0.35203564167022705,
0.17601782083511353,
0.7267020344734192
],
[
0.8239821791648865,
0.647964358329773,
0.7267020344734192
],
[
0.8239821791648865,
0.17601782083511353,
0.7267020344734192
],
[
0.647964358329773,
0.8239821791648865,
0.22670206427574158
... | {
"a": 7.670712471008301,
"b": 7.670712471008301,
"c": 5.925638675689697,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | Bi2O3 | general_inorganic | false | null | 1.4737 | 0.050828 | -1.590899 | false | [
"oxide"
] | null |
mp-1188617 | [
"Sm",
"Pt"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
78,
78,
78,
78,
78,
78
] | 20 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.4555869996547699
],
[
0.6666666865348816,
0.3333333432674408,
0.9555870294570923
],
[
0.12737150490283966,
0.8726285099983215,
0.24854299426078796
],
[
0.7452570199966431,
0.8726285099983215,
0.24854299426078796
... | {
"a": 10.063312530517578,
"b": 10.063312530517578,
"c": 6.443871974945068,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | Sm7Pt3 | hard_negative | false | null | 0 | 0 | -0.76894 | true | [
"metallic"
] | null |
mp-1188890 | [
"Y",
"Pt"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
78,
78,
78,
78,
78,
78
] | 20 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.4499340057373047
],
[
0.6666666865348816,
0.3333333432674408,
0.9499340057373047
],
[
0.12794999778270721,
0.8720499873161316,
0.25456398725509644
],
[
0.7440999746322632,
0.8720499873161316,
0.25456398725509644
... | {
"a": 9.944666862487793,
"b": 9.944666862487793,
"c": 6.3089919090271,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | Y7Pt3 | hard_negative | false | null | 0 | 0.017899 | -0.89358 | true | [
"metallic"
] | null |
mp-1189031 | [
"Rh",
"La"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
45,
45,
45,
45,
45,
45
] | 20 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5671240091323853
],
[
0.3333333432674408,
0.6666666865348816,
0.06712400168180466
],
[
0.8748844861984253,
0.7497689723968506,
0.7641059756278992
],
[
0.250230997800827,
0.1251154989004135,
0.7641059756278992
]... | {
"a": 10.315863609313965,
"b": 10.315863609313965,
"c": 6.488204002380371,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | La7Rh3 | hard_negative | false | null | 0 | 0 | -0.539573 | true | [
"metallic"
] | null |
mp-1189469 | [
"Ni",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
28,
28,
28,
28,
28,
28
] | 20 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.4641450047492981
],
[
0.6666666865348816,
0.3333333432674408,
0.9641450047492981
],
[
0.12534299492835999,
0.8746569752693176,
0.25036200881004333
],
[
0.74931401014328,
0.8746569752693176,
0.25036200881004333
... | {
"a": 9.956015586853027,
"b": 9.956015586853027,
"c": 6.396368026733398,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | Pr7Ni3 | hard_negative | false | null | 0 | 0.001095 | -0.171183 | true | [
"metallic"
] | null |
mp-1189474 | [
"Y",
"Rh"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
45,
45,
45,
45,
45,
45
] | 20 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.4616397023200989
],
[
0.6666666865348816,
0.3333333432674408,
0.9616397023200989
],
[
0.12408246845006943,
0.24816493690013885,
0.2565600574016571
],
[
0.12408246845006943,
0.8759175539016724,
0.2565600574016571
... | {
"a": 9.814223289489746,
"b": 9.814223289489746,
"c": 6.238651275634766,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | Y7Rh3 | hard_negative | false | null | 0 | 0 | -0.566519 | true | [
"metallic"
] | null |
mp-1189498 | [
"Rh",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
45,
45,
45,
45,
45,
45
] | 20 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5350040197372437
],
[
0.3333333432674408,
0.6666666865348816,
0.03500400111079216
],
[
0.8744375109672546,
0.7488750219345093,
0.7480300068855286
],
[
0.2511250078678131,
0.12556250393390656,
0.7480300068855286
... | {
"a": 10.173839569091797,
"b": 10.173839569091797,
"c": 6.322682857513428,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | Nd7Rh3 | hard_negative | false | null | 0 | 0 | -0.496828 | true | [
"metallic"
] | null |
mp-1189501 | [
"La",
"Pt"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
78,
78,
78,
78,
78,
78
] | 20 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.4648444354534149
],
[
0.3333333432674408,
0.6666666865348816,
0.9648444056510925
],
[
0.25308868288993835,
0.12654434144496918,
0.24473023414611816
],
[
0.8734556436538696,
0.7469112873077393,
0.24473023414611816... | {
"a": 10.342666625976562,
"b": 10.342666625976562,
"c": 6.622046947479248,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | La7Pt3 | hard_negative | false | null | 0 | 0 | -0.860567 | true | [
"metallic"
] | null |
mp-1189638 | [
"Rh",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
45,
45,
45,
45,
45,
45
] | 20 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5376430153846741
],
[
0.3333333432674408,
0.6666666865348816,
0.03764300048351288
],
[
0.8747044801712036,
0.749409019947052,
0.7488200068473816
],
[
0.2505910098552704,
0.1252955049276352,
0.7488200068473816
]... | {
"a": 10.061817169189453,
"b": 10.061817169189453,
"c": 6.262363910675049,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | Sm7Rh3 | hard_negative | false | null | 0 | 0 | -0.536845 | true | [
"metallic"
] | null |
mp-1189759 | [
"Pr",
"Ir"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
77,
77,
77,
77,
77,
77
] | 20 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.9760311245918274
],
[
0.3333333432674408,
0.6666666865348816,
0.4760311245918274
],
[
0.8735886216163635,
0.747177243232727,
0.7451065182685852
],
[
0.8735886216163635,
0.12641139328479767,
0.7451065182685852
]... | {
"a": 10.196048736572266,
"b": 10.196048736572266,
"c": 6.447245121002197,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | Pr7Ir3 | hard_negative | false | null | 0 | 0.00803 | -0.558123 | true | [
"metallic"
] | null |
mp-1196316 | [
"C",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
... | 80 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.28198298811912537
],
[
0.3333333432674408,
0.6666666865348816,
0.7819830179214478
],
[
0.9387080073356628,
0.8774160146713257,
0.5560789704322815
],
[
0.9387080073356628,
0.061292000114917755,
0.5560789704322815
... | {
"a": 13.937979698181152,
"b": 13.937979698181152,
"c": 4.47658109664917,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | Cr7C3 | hard_negative | false | null | 0 | 0 | -0.098585 | true | [
"metallic"
] | null |
mp-1229277 | [
"Fe",
"Ba"
] | [
56,
56,
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 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.26605600118637085
],
[
0.3333333432674408,
0.6666666865348816,
0.7660560011863708
],
[
0.3333333432674408,
0.6666666865348816,
0.4851149916648865
],
[
0.6666666865348816,
0.3333333432674408,
0.5221430063247681
... | {
"a": 4.660987854003906,
"b": 4.660987854003906,
"c": 21.60472869873047,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | BaFe12 | hard_negative | false | null | 0 | 0.352098 | 0.352098 | true | [
"metallic"
] | null |
mp-1232236 | [
"Se",
"Pm"
] | [
61,
61,
34,
34
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.9986069798469543
],
[
0.6666666865348816,
0.3333333432674408,
0.49860700964927673
],
[
0.3333333432674408,
0.6666666865348816,
0.37639299035072327
],
[
0.6666666865348816,
0.3333333432674408,
0.8763930201530457
... | {
"a": 4.683566093444824,
"b": 4.683566093444824,
"c": 7.496437072753906,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | PmSe | hard_negative | false | null | 0 | 0.537762 | -1.56733 | true | [
"metallic"
] | null |
mp-12779 | [
"Cd",
"Te"
] | [
48,
48,
52,
52
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.0003645599936135113
],
[
0.6666666865348816,
0.3333333432674408,
0.5003645420074463
],
[
0.3333333432674408,
0.6666666865348816,
0.3746354281902313
],
[
0.6666666865348816,
0.3333333432674408,
0.8746354579925537
... | {
"a": 4.633266925811768,
"b": 4.633266925811768,
"c": 7.6024322509765625,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | CdTe | general_inorganic | false | null | 0.6186 | 0.002613 | -0.558127 | false | null | null |
mp-13119 | [
"O",
"Cd"
] | [
48,
48,
8,
8
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.49866151809692383
],
[
0.3333333432674408,
0.6666666865348816,
0.9986615180969238
],
[
0.6666666865348816,
0.3333333432674408,
0.8862384557723999
],
[
0.3333333432674408,
0.6666666865348816,
0.3862384855747223
... | {
"a": 3.643894672393799,
"b": 3.643894672393799,
"c": 5.728494167327881,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | CdO | hard_negative | false | null | 0 | 0.079256 | -1.266896 | true | [
"oxide",
"metallic"
] | null |
mp-13126 | [
"N",
"Zr"
] | [
40,
40,
7,
7
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.9959459900856018
],
[
0.3333333432674408,
0.6666666865348816,
0.4959459900856018
],
[
0.6666666865348816,
0.3333333432674408,
0.38025400042533875
],
[
0.3333333432674408,
0.6666666865348816,
0.8802539706230164
... | {
"a": 3.579644203186035,
"b": 3.579644203186035,
"c": 5.584096908569336,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | ZrN | hard_negative | false | null | 0 | 0.448493 | -1.527014 | true | [
"metallic"
] | null |
mp-1323723 | [
"O",
"Mo"
] | [
42,
42,
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 2 | [
[
0.8315759897232056,
0.16842399537563324,
0.7484530210494995
],
[
0.16842399537563324,
0.3368479907512665,
0.24845300614833832
],
[
0.3368479907512665,
0.16842399537563324,
0.7484530210494995
],
[
0.6631519794464111,
0.8315759897232056,
0.2484530061483383... | {
"a": 6.146385669708252,
"b": 6.146385669708252,
"c": 9.875618934631348,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | Mo3O8 | hard_negative | false | null | 0 | 0.325354 | -1.626684 | true | [
"oxide",
"metallic"
] | null |
mp-13286 | [
"Ca",
"Ge"
] | [
20,
20,
32,
32,
32,
32
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.29225608706474304
],
[
0.6666666865348816,
0.3333333432674408,
0.7922561168670654
],
[
0.3333333432674408,
0.6666666865348816,
0.6045411229133606
],
[
0.6666666865348816,
0.3333333432674408,
0.1045411080121994
... | {
"a": 4.004637241363525,
"b": 4.004637241363525,
"c": 10.162858009338379,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | CaGe2 | hard_negative | false | null | 0 | 0.004069 | -0.551371 | true | [
"metallic"
] | null |
mp-17535 | [
"B",
"Ru"
] | [
5,
5,
5,
5,
5,
5,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44
] | 20 | 2 | [
[
0.18955768644809723,
0.810442328453064,
0.8332222700119019
],
[
0.37911537289619446,
0.18955768644809723,
0.33322227001190186
],
[
0.810442328453064,
0.6208846569061279,
0.33322227001190186
],
[
0.18955768644809723,
0.37911537289619446,
0.833222270011901... | {
"a": 7.468814849853516,
"b": 7.468814849853516,
"c": 4.709552764892578,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | B3Ru7 | hard_negative | false | null | 0 | 0.034602 | -0.141646 | true | [
"metallic"
] | null |
mp-18014 | [
"Fe",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
26,
26,
26,
26,
26,
26
] | 20 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.024325020611286163
],
[
0.6666666865348816,
0.3333333432674408,
0.5243250131607056
],
[
0.1241147518157959,
0.8758852481842041,
0.25542932748794556
],
[
0.2482295036315918,
0.1241147518157959,
0.7554293274879456
... | {
"a": 9.622049331665039,
"b": 9.622049331665039,
"c": 6.289098262786865,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | Th7Fe3 | hard_negative | false | null | 0 | 0 | -0.123428 | true | [
"metallic"
] | null |
mp-18257 | [
"C",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
6,
6,
6,
6,
6,
6
] | 20 | 2 | [
[
0.5456519722938538,
0.45434799790382385,
0.8158199787139893
],
[
0.45434799790382385,
0.9086959958076477,
0.31582000851631165
],
[
0.877593994140625,
0.75518798828125,
0.48968398571014404
],
[
0.1224059984087944,
0.877593994140625,
0.989683985710144
],... | {
"a": 6.825783729553223,
"b": 6.825783729553223,
"c": 4.494815826416016,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | Fe7C3 | hard_negative | false | null | 0 | 0.081094 | 0.081094 | true | [
"metallic"
] | null |
mp-19128 | [
"O",
"Co"
] | [
27,
27,
8,
8
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.0034741400741040707
],
[
0.6666666865348816,
0.3333333432674408,
0.5034741163253784
],
[
0.3333333432674408,
0.6666666865348816,
0.3716088533401489
],
[
0.6666666865348816,
0.3333333432674408,
0.8716088533401489
... | {
"a": 3.197645664215088,
"b": 3.197645664215088,
"c": 5.228709697723389,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | CoO | general_inorganic | false | null | 0.712 | 0.000413 | -1.271419 | false | [
"oxide"
] | null |
mp-1920 | [
"P",
"Ni"
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 36 | 2 | [
[
0.9200266599655151,
0.46001332998275757,
0.3794844448566437
],
[
0.46001332998275757,
0.5399866700172424,
0.8794844150543213
],
[
0,
0,
0.1985015571117401
],
[
0,
0,
0.6985015869140625
],
[
0.5399866700172424,
0.07997333258390427,
0.37948... | {
"a": 6.731830596923828,
"b": 6.731830596923828,
"c": 10.918067932128906,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | Ni5P4 | hard_negative | false | null | 0 | 0 | -0.489262 | true | [
"metallic"
] | null |
mp-22205 | [
"N",
"In"
] | [
49,
49,
7,
7
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5004769563674927
],
[
0.3333333432674408,
0.6666666865348816,
0.000476929999422282
],
[
0.6666666865348816,
0.3333333432674408,
0.8795230984687805
],
[
0.3333333432674408,
0.6666666865348816,
0.37952306866645813
... | {
"a": 3.550621271133423,
"b": 3.550621271133423,
"c": 5.732558727264404,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | InN | hard_negative | false | null | 0 | 0 | -0.117701 | true | [
"metallic"
] | null |
mp-22894 | [
"Ag",
"I"
] | [
47,
47,
53,
53
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.0009841399732977152
],
[
0.6666666865348816,
0.3333333432674408,
0.5009841322898865
],
[
0.3333333432674408,
0.6666666865348816,
0.37891584634780884
],
[
0.6666666865348816,
0.3333333432674408,
0.8789158463478088... | {
"a": 4.6585564613342285,
"b": 4.6585564613342285,
"c": 7.552739143371582,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | AgI | general_inorganic | false | null | 1.3877 | 0.002614 | -0.465146 | false | [
"halide"
] | null |
mp-24669 | [
"H",
"Cr"
] | [
24,
24,
1,
1
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.49913400411605835
],
[
0.3333333432674408,
0.6666666865348816,
0.9991340041160583
],
[
0.6666666865348816,
0.3333333432674408,
0.12586599588394165
],
[
0.3333333432674408,
0.6666666865348816,
0.6258659958839417
... | {
"a": 2.758010149002075,
"b": 2.758010149002075,
"c": 4.501095771789551,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | CrH | hard_negative | false | null | 0 | 0.1659 | 0.1659 | true | [
"metallic"
] | null |
mp-2562 | [
"S",
"Mn"
] | [
25,
25,
16,
16
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.9988446831703186
],
[
0.6666666865348816,
0.3333333432674408,
0.4988446831703186
],
[
0.6666666865348816,
0.3333333432674408,
0.12615430355072021
],
[
0.3333333432674408,
0.6666666865348816,
0.6261543035507202
... | {
"a": 3.9535770416259766,
"b": 3.9535770416259766,
"c": 6.342528820037842,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | MnS | hard_negative | false | null | 0 | 0.014529 | -1.12583 | true | [
"sulfide",
"metallic"
] | null |
mp-2653 | [
"B",
"N"
] | [
5,
5,
7,
7
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.9997239708900452
],
[
0.3333333432674408,
0.6666666865348816,
0.49972400069236755
],
[
0.6666666865348816,
0.3333333432674408,
0.6252760291099548
],
[
0.3333333432674408,
0.6666666865348816,
0.12527599930763245
... | {
"a": 2.5539395809173584,
"b": 2.5539395809173584,
"c": 4.2268548011779785,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | BN | general_inorganic | false | null | 5.1976 | 0.094704 | -1.318275 | false | null | null |
mp-27934 | [
"Br",
"Cd"
] | [
48,
48,
35,
35,
35,
35
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.8750127553939819
],
[
0.3333333432674408,
0.6666666865348816,
0.37501272559165955
],
[
0,
0,
0.754124641418457
],
[
0,
0,
0.25412464141845703
],
[
0.3333333432674408,
0.6666666865348816,
0.9958606... | {
"a": 4.019519805908203,
"b": 4.019519805908203,
"c": 12.935683250427246,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | CdBr2 | general_inorganic | false | null | 2.9381 | 0.000303 | -1.226167 | false | [
"halide"
] | null |
mp-2811 | [
"N",
"Mo"
] | [
42,
42,
42,
42,
42,
42,
42,
42,
7,
7,
7,
7,
7,
7,
7,
7
] | 16 | 2 | [
[
0.5142646431922913,
0.48573535680770874,
0.49263879656791687
],
[
0.028529280796647072,
0.5142646431922913,
0.9926388263702393
],
[
0.48573535680770874,
0.9714707136154175,
0.9926388263702393
],
[
0.5142646431922913,
0.028529280796647072,
0.4926387965679... | {
"a": 5.743034839630127,
"b": 5.743034839630127,
"c": 5.643558502197266,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | MoN | hard_negative | false | null | 0 | 0 | -0.54622 | true | [
"metallic"
] | null |
mp-28248 | [
"Cd",
"I"
] | [
48,
48,
53,
53,
53,
53
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5000389218330383
],
[
0.6666666865348816,
0.3333333432674408,
0.000038919999497011304
],
[
0,
0,
0.6178863048553467
],
[
0,
0,
0.11788628250360489
],
[
0.6666666865348816,
0.3333333432674408,
0.38... | {
"a": 4.27956485748291,
"b": 4.27956485748291,
"c": 14.596257209777832,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | CdI2 | general_inorganic | false | null | 2.3656 | 0.000149 | -0.826934 | false | [
"halide"
] | null |
mp-30422 | [
"Sr",
"Au"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
79,
79,
79,
79,
79,
79
] | 20 | 2 | [
[
0.4578903913497925,
0.5421096086502075,
0.5687587261199951
],
[
0.915780782699585,
0.4578903913497925,
0.06875874847173691
],
[
0.5421096086502075,
0.08421921730041504,
0.06875874847173691
],
[
0.4578903913497925,
0.915780782699585,
0.5687587261199951
... | {
"a": 11.117585182189941,
"b": 11.117585182189941,
"c": 7.2063679695129395,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | Sr7Au3 | hard_negative | false | null | 0 | 0 | -0.517273 | true | [
"metallic"
] | null |
mp-30565 | [
"Co",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
27,
27,
27,
27,
27,
27
] | 20 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.04758964106440544
],
[
0.6666666865348816,
0.3333333432674408,
0.5475896596908569
],
[
0.12573014199733734,
0.8742698431015015,
0.246844083070755
],
[
0.2514602839946747,
0.12573014199733734,
0.7468441128730774
... | {
"a": 9.705348014831543,
"b": 9.705348014831543,
"c": 6.2027387619018555,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | Th7Co3 | hard_negative | false | null | 0 | 0 | -0.152963 | true | [
"metallic"
] | null |
mp-30612 | [
"Rh",
"Er"
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
45,
45,
45,
45,
45,
45
] | 20 | 2 | [
[
0.7524224519729614,
0.8762112259864807,
0.9902284741401672
],
[
0.8762112259864807,
0.12378878146409988,
0.49022847414016724
],
[
0.5414823293685913,
0.4585177004337311,
0.7989192605018616
],
[
0.08296459913253784,
0.5414823293685913,
0.29891929030418396... | {
"a": 9.651015281677246,
"b": 9.651015281677246,
"c": 6.096256256103516,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | Er7Rh3 | hard_negative | false | null | 0 | 0 | -0.647701 | true | [
"metallic"
] | null |
mp-30770 | [
"Mn",
"Lu"
] | [
71,
71,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.2576479911804199
],
[
0.6666666865348816,
0.3333333432674408,
0.7576479911804199
],
[
0.1712539941072464,
0.3425079882144928,
0.9489719867706299
],
[
0.8287460207939148,
0.1712539941072464,
0.4489719867706299
]... | {
"a": 4.845049858093262,
"b": 4.845049858093262,
"c": 7.957780838012695,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | LuMn5 | hard_negative | false | null | 0 | 0.210518 | 0.176616 | true | [
"metallic"
] | null |
mp-30809 | [
"Ni",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
28,
28,
28,
28,
28,
28
] | 20 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.0711955726146698
],
[
0.6666666865348816,
0.3333333432674408,
0.5711955428123474
],
[
0.1270577758550644,
0.8729422092437744,
0.24068552255630493
],
[
0.2541155517101288,
0.1270577758550644,
0.7406855225563049
... | {
"a": 9.812599182128906,
"b": 9.812599182128906,
"c": 6.213546276092529,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | Th7Ni3 | hard_negative | false | null | 0 | 0 | -0.278086 | true | [
"metallic"
] | null |
mp-31164 | [
"Ru",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
44,
44,
44,
44,
44,
44
] | 20 | 2 | [
[
0.46289849281311035,
0.5371015071868896,
0.5358849763870239
],
[
0.5371015071868896,
0.0742029994726181,
0.03588499873876572
],
[
0.8741359710693359,
0.7482720017433167,
0.7571420073509216
],
[
0.12586399912834167,
0.8741359710693359,
0.25714200735092163... | {
"a": 9.62669563293457,
"b": 9.62669563293457,
"c": 6.1744561195373535,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | Ce7Ru3 | hard_negative | false | null | 0 | 0.001128 | -0.270621 | true | [
"metallic"
] | null |
mp-549706 | [
"O",
"Mg"
] | [
12,
12,
8,
8
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.002159740077331662
],
[
0.6666666865348816,
0.3333333432674408,
0.5021597146987915
],
[
0.3333333432674408,
0.6666666865348816,
0.40244024991989136
],
[
0.6666666865348816,
0.3333333432674408,
0.9024402499198914
... | {
"a": 3.3077869415283203,
"b": 3.3077869415283203,
"c": 4.982881546020508,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | MgO | general_inorganic | false | null | 3.3701 | 0.118042 | -2.920267 | false | [
"oxide"
] | null |
mp-560588 | [
"S",
"Zn"
] | [
30,
30,
16,
16
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.00013968000712338835
],
[
0.6666666865348816,
0.3333333432674408,
0.5001396536827087
],
[
0.3333333432674408,
0.6666666865348816,
0.37486031651496887
],
[
0.6666666865348816,
0.3333333432674408,
0.874860346317291... | {
"a": 3.8057963848114014,
"b": 3.8057963848114014,
"c": 6.237981796264648,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | ZnS | general_inorganic | false | null | 2.0701 | 0.003044 | -0.959654 | false | [
"sulfide"
] | null |
mp-567290 | [
"N",
"La"
] | [
57,
57,
7,
7
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.9975476861000061
],
[
0.6666666865348816,
0.3333333432674408,
0.4975476562976837
],
[
0.3333333432674408,
0.6666666865348816,
0.4124523401260376
],
[
0.6666666865348816,
0.3333333432674408,
0.9124523401260376
]... | {
"a": 4.1362223625183105,
"b": 4.1362223625183105,
"c": 5.922593116760254,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | LaN | general_inorganic | false | null | 1.1169 | 0.016428 | -1.558963 | false | null | null |
mp-567503 | [
"I",
"Pb"
] | [
82,
82,
53,
53,
53,
53
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5001007318496704
],
[
0.3333333432674408,
0.6666666865348816,
0.00010070999996969476
],
[
0.6666666865348816,
0.3333333432674408,
0.871351957321167
],
[
0,
0,
0.12854833900928497
],
[
0,
0,
0.6285... | {
"a": 4.617843151092529,
"b": 4.617843151092529,
"c": 14.551229476928711,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | PbI2 | general_inorganic | false | null | 2.4455 | 0 | -0.921867 | false | [
"halide"
] | null |
mp-567551 | [
"C",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 32 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.812511682510376
],
[
0.3333333432674408,
0.6666666865348816,
0.5624873042106628
],
[
0,
0,
0.37502843141555786
],
[
0.6666666865348816,
0.3333333432674408,
0.9374433755874634
],
[
0.6666666865348816,
... | {
"a": 3.0764846801757812,
"b": 3.0764846801757812,
"c": 40.26768493652344,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | SiC | general_inorganic | false | null | 1.9706 | 0.000052 | -0.305894 | false | null | null |
mp-568263 | [
"Ga",
"Se"
] | [
31,
31,
31,
31,
31,
31,
31,
31,
34,
34,
34,
34,
34,
34,
34,
34
] | 16 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.2142021805047989
],
[
0,
0,
0.5376647114753723
],
[
0.6666666865348816,
0.3333333432674408,
0.7142021656036377
],
[
0,
0,
0.03766473010182381
],
[
0.3333333432674408,
0.6666666865348816,
0.2880938... | {
"a": 3.774324417114258,
"b": 3.774324417114258,
"c": 33.009029388427734,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | GaSe | general_inorganic | false | null | 1.2121 | 0 | -0.690019 | false | null | null |
mp-569074 | [
"Pt",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
78,
78,
78,
78,
78,
78
] | 20 | 2 | [
[
0.4574040174484253,
0.5425959825515747,
0.2819008529186249
],
[
0.08519197255373001,
0.5425959825515747,
0.2819008529186249
],
[
0.9148080348968506,
0.4574040174484253,
0.7819008827209473
],
[
0.2576722800731659,
0.12883614003658295,
0.49332061409950256
... | {
"a": 10.119192123413086,
"b": 10.119192123413086,
"c": 6.385691165924072,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | Th7Pt3 | hard_negative | false | null | 0 | 0 | -0.812273 | true | [
"metallic"
] | null |
mp-569802 | [
"Si",
"Ir"
] | [
14,
14,
14,
14,
14,
14,
77,
77
] | 8 | 2 | [
[
0.832718014717102,
0.16728200018405914,
0.08145900070667267
],
[
0.16728200018405914,
0.832718014717102,
0.5814589858055115
],
[
0.6654360294342041,
0.832718014717102,
0.5814589858055115
],
[
0.832718014717102,
0.6654360294342041,
0.08145900070667267
]... | {
"a": 4.7776360511779785,
"b": 4.7776360511779785,
"c": 6.422825813293457,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | Si3Ir | hard_negative | false | null | 0 | 0.510364 | 0.061391 | true | [
"metallic"
] | null |
mp-569819 | [
"Os",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
76,
76,
76,
76,
76,
76
] | 20 | 2 | [
[
0.4611615836620331,
0.5388383865356445,
0.301711767911911
],
[
0.07767681777477264,
0.5388383865356445,
0.301711767911911
],
[
0.9223231673240662,
0.4611615836620331,
0.8017117381095886
],
[
0.2521613836288452,
0.1260806918144226,
0.5052562952041626
],... | {
"a": 10.004615783691406,
"b": 10.004615783691406,
"c": 6.380578994750977,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | Th7Os3 | hard_negative | false | null | 0 | 0 | -0.37608 | true | [
"metallic"
] | null |
mp-570054 | [
"Cd",
"I"
] | [
48,
48,
48,
48,
48,
48,
48,
48,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 24 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.9062293171882629
],
[
0.6666666865348816,
0.3333333432674408,
0.7811388373374939
],
[
0.6666666865348816,
0.3333333432674408,
0.53123939037323
],
[
0.6666666865348816,
0.3333333432674408,
0.15633493661880493
],... | {
"a": 4.282057762145996,
"b": 4.282057762145996,
"c": 57.253082275390625,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | CdI2 | general_inorganic | false | null | 2.3541 | 0.000267 | -0.826816 | false | [
"halide"
] | null |
mp-570089 | [
"Cd",
"I"
] | [
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 36 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.7708702683448792
],
[
0.3333333432674408,
0.6666666865348816,
0.020770909264683723
],
[
0.6666666865348816,
0.3333333432674408,
0.5207709074020386
],
[
0.6666666865348816,
0.3333333432674408,
0.9367082118988037
... | {
"a": 4.287811279296875,
"b": 4.287811279296875,
"c": 85.8870620727539,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | CdI2 | general_inorganic | false | null | 2.3967 | 0.00034 | -0.826744 | false | [
"halide"
] | null |
mp-570557 | [
"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 | [
[
0.6666666865348816,
0.3333333432674408,
0.16910900175571442
],
[
0,
0,
0.8998379707336426
],
[
0,
0,
0.0898130014538765
],
[
0,
0,
0.39983800053596497
],
[
0.3333333432674408,
0.6666666865348816,
0.6691089868545532
],
[
0,
0,
... | {
"a": 4.7196197509765625,
"b": 4.7196197509765625,
"c": 15.471748352050781,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | NbCo3 | hard_negative | false | null | 0 | 0.066042 | -0.074463 | true | [
"metallic"
] | null |
mp-570935 | [
"Li",
"I"
] | [
3,
3,
53,
53
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.9968416690826416
],
[
0.6666666865348816,
0.3333333432674408,
0.4968416690826416
],
[
0.3333333432674408,
0.6666666865348816,
0.3781583309173584
],
[
0.6666666865348816,
0.3333333432674408,
0.8781583309173584
]... | {
"a": 4.544069290161133,
"b": 4.544069290161133,
"c": 7.2916975021362305,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | LiI | electrolyte_relevant | true | 2 | 4.3818 | 0 | -1.422324 | false | [
"li",
"halide",
"electrolyte_candidate"
] | null |
mp-571094 | [
"Ir",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
77,
77,
77,
77,
77,
77
] | 20 | 2 | [
[
0.45777061581611633,
0.5422293543815613,
0.2952768802642822
],
[
0.08445873856544495,
0.5422293543815613,
0.2952768802642822
],
[
0.9155412316322327,
0.45777061581611633,
0.7952768802642822
],
[
0.25583183765411377,
0.12791591882705688,
0.498522192239761... | {
"a": 10.065983772277832,
"b": 10.065983772277832,
"c": 6.330543518066406,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | Th7Ir3 | hard_negative | false | null | 0 | 0 | -0.728711 | true | [
"metallic"
] | null |
mp-573601 | [
"Ru",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
44,
44,
44,
44,
44,
44
] | 20 | 2 | [
[
0.4596891701221466,
0.5403108596801758,
0.3015405535697937
],
[
0.08062165975570679,
0.5403108596801758,
0.3015405535697937
],
[
0.9193783402442932,
0.4596891701221466,
0.8015405535697937
],
[
0.2508155405521393,
0.12540777027606964,
0.505510687828064
... | {
"a": 9.92040729522705,
"b": 9.92040729522705,
"c": 6.3739519119262695,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | Th7Ru3 | hard_negative | false | null | 0 | 0 | -0.423836 | true | [
"metallic"
] | null |
mp-573855 | [
"Ni",
"La"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
28,
28,
28,
28,
28,
28
] | 20 | 2 | [
[
0.4624083936214447,
0.5375915765762329,
0.3212311267852783
],
[
0.3333333432674408,
0.6666666865348816,
0.7749025225639343
],
[
0.8740110993385315,
0.1259889155626297,
0.4957312047481537
],
[
0.748022198677063,
0.8740110993385315,
0.9957311749458313
],... | {
"a": 10.046347618103027,
"b": 10.046347618103027,
"c": 6.51435661315918,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | La7Ni3 | hard_negative | false | null | 0 | 0 | -0.226433 | true | [
"metallic"
] | null |
mp-574272 | [
"Ca",
"Pb"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 48 | 2 | [
[
0.24422450363636017,
0.755775511264801,
0.7568510174751282
],
[
0.9106410145759583,
0.8212820291519165,
0.7558619976043701
],
[
0.6673709750175476,
0.6650679707527161,
0.5093269944190979
],
[
0.42297351360321045,
0.5770264863967896,
0.2656010091304779
... | {
"a": 16.44440269470215,
"b": 16.44440269470215,
"c": 6.919777870178223,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | Ca5Pb3 | hard_negative | false | null | 0 | 0.038841 | -0.504584 | true | [
"metallic"
] | null |
mp-580941 | [
"Ag",
"I"
] | [
47,
47,
47,
47,
53,
53,
53,
53
] | 8 | 2 | [
[
0,
0,
0.32347407937049866
],
[
0.6666666865348816,
0.3333333432674408,
0.4264708459377289
],
[
0.3333333432674408,
0.6666666865348816,
0.9264708757400513
],
[
0,
0,
0.8234740495681763
],
[
0,
0,
0.011639920063316822
],
[
0.6666666... | {
"a": 4.506275653839111,
"b": 4.506275653839111,
"c": 15.262368202209473,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | AgI | general_inorganic | false | null | 1.3759 | 0 | -0.46776 | false | [
"halide"
] | null |
mp-616476 | [
"S",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
16,
16,
16,
16,
16,
16,
16,
16
] | 16 | 2 | [
[
0.4705530107021332,
0.9411060214042664,
0.0007520000217482448
],
[
0.4705530107021332,
0.5294470191001892,
0.0007520000217482448
],
[
0,
0,
0.46202901005744934
],
[
0.5294470191001892,
0.05889400094747543,
0.5007519721984863
],
[
0.05889400094747... | {
"a": 6.732258319854736,
"b": 6.732258319854736,
"c": 5.367064952850342,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | FeS | hard_negative | false | null | 0 | 0.272707 | -0.484734 | true | [
"sulfide",
"metallic"
] | null |
mp-661 | [
"N",
"Al"
] | [
13,
13,
7,
7
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.4992870092391968
],
[
0.3333333432674408,
0.6666666865348816,
0.9992870092391968
],
[
0.6666666865348816,
0.3333333432674408,
0.8807129859924316
],
[
0.3333333432674408,
0.6666666865348816,
0.38071298599243164
... | {
"a": 3.1285881996154785,
"b": 3.1285881996154785,
"c": 5.0169548988342285,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | AlN | general_inorganic | false | null | 4.0467 | 0 | -1.679672 | false | null | null |
mp-672 | [
"S",
"Cd"
] | [
48,
48,
16,
16
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5002243518829346
],
[
0.3333333432674408,
0.6666666865348816,
0.00022437000006902963
],
[
0.6666666865348816,
0.3333333432674408,
0.8767756223678589
],
[
0.3333333432674408,
0.6666666865348816,
0.3767756223678589... | {
"a": 4.168838024139404,
"b": 4.168838024139404,
"c": 6.7796173095703125,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | CdS | general_inorganic | false | null | 1.125 | 0 | -0.776608 | false | [
"sulfide"
] | null |
mp-7132 | [
"Se",
"Dy"
] | [
66,
66,
34,
34
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.024545999243855476
],
[
0.6666666865348816,
0.3333333432674408,
0.5245460271835327
],
[
0.3333333432674408,
0.6666666865348816,
0.3504540026187897
],
[
0.6666666865348816,
0.3333333432674408,
0.8504539728164673
... | {
"a": 4.146115779876709,
"b": 4.146115779876709,
"c": 8.498056411743164,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | DySe | hard_negative | false | null | 0 | 0.472215 | -1.526211 | true | [
"metallic"
] | null |
mp-7140 | [
"C",
"Si"
] | [
14,
14,
6,
6
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.49960240721702576
],
[
0.6666666865348816,
0.3333333432674408,
0.9996023774147034
],
[
0.3333333432674408,
0.6666666865348816,
0.8753976225852966
],
[
0.6666666865348816,
0.3333333432674408,
0.37539759278297424
... | {
"a": 3.073513984680176,
"b": 3.073513984680176,
"c": 5.045247554779053,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | SiC | general_inorganic | false | null | 2.3029 | 0.004146 | -0.301801 | false | null | null |
mp-754765 | [
"O",
"Fe"
] | [
26,
26,
26,
26,
8,
8,
8,
8
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.47174200415611267
],
[
0,
0,
0.7236639857292175
],
[
0,
0,
0.22366400063037872
],
[
0.3333333432674408,
0.6666666865348816,
0.9717419743537903
],
[
0.6666666865348816,
0.3333333432674408,
0.277449... | {
"a": 3.403320074081421,
"b": 3.403320074081421,
"c": 10.717667579650879,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | FeO | hard_negative | false | null | 0 | 0.462871 | -1.018649 | true | [
"oxide",
"metallic"
] | null |
mp-755489 | [
"O",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.16710355877876282,
0.8328964114189148,
0.21088087558746338
],
[
0.3333333432674408,
0.6666666865348816,
0.48512986302375793
],
[
0.16710355877876282,
0.33420711755752563,
0.21088087558746338
],
[
0.6657928824424744,
0.8328964114189148,
0.21088087558746... | {
"a": 5.64638614654541,
"b": 5.64638614654541,
"c": 8.6603364944458,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | MnO2 | general_inorganic | false | null | 0.8718 | 0.045345 | -1.777183 | false | [
"oxide"
] | null |
mp-755508 | [
"O",
"Co"
] | [
27,
27,
27,
27,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.8326420187950134,
0.6652839779853821,
0.7110949754714966
],
[
0.6666666865348816,
0.3333333432674408,
0.9854109883308411
],
[
0.33471599221229553,
0.16735799610614777,
0.7110949754714966
],
[
0.8326420187950134,
0.16735799610614777,
0.7110949754714966
... | {
"a": 5.6100382804870605,
"b": 5.6100382804870605,
"c": 8.551685333251953,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | CoO2 | hard_negative | false | null | 0 | 0.067827 | -1.004606 | true | [
"oxide",
"metallic"
] | null |
mp-756587 | [
"O",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.8319889903068542,
0.6639779806137085,
0.7111759781837463
],
[
0.8319889903068542,
0.16801099479198456,
0.7111759781837463
],
[
0.16801099479198456,
0.8319889903068542,
0.21117599308490753
],
[
0.16801099479198456,
0.3360219895839691,
0.2111759930849075... | {
"a": 5.947067737579346,
"b": 5.947067737579346,
"c": 9.068325996398926,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | TiO2 | general_inorganic | false | null | 2.3165 | 0.117958 | -3.390097 | false | [
"oxide"
] | null |
mp-7631 | [
"C",
"Si"
] | [
14,
14,
14,
14,
14,
14,
6,
6,
6,
6,
6,
6
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.8329861760139465
],
[
0.6666666865348816,
0.3333333432674408,
0.33298614621162415
],
[
0.6666666865348816,
0.3333333432674408,
0.6665006279945374
],
[
0.3333333432674408,
0.6666666865348816,
0.16650059819221497
... | {
"a": 3.0766210556030273,
"b": 3.0766210556030273,
"c": 15.098084449768066,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | SiC | general_inorganic | false | null | 2.023 | 0.000008 | -0.305939 | false | null | null |
mp-776911 | [
"O",
"Mg"
] | [
12,
12,
12,
12,
8,
8,
8,
8
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.9696623682975769
],
[
0,
0,
0.22100231051445007
],
[
0,
0,
0.7210022807121277
],
[
0.6666666865348816,
0.3333333432674408,
0.4696623682975769
],
[
0.3333333432674408,
0.6666666865348816,
0.7798401... | {
"a": 3.250594139099121,
"b": 3.250594139099121,
"c": 10.386337280273438,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | MgO | general_inorganic | false | null | 3.4246 | 0.138356 | -2.899953 | false | [
"oxide"
] | null |
mp-7868 | [
"O",
"Pt"
] | [
78,
78,
8,
8,
8,
8
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.4999861419200897
],
[
0.3333333432674408,
0.6666666865348816,
0.9999861121177673
],
[
0,
0,
0.10918539017438889
],
[
0,
0,
0.6091853976249695
],
[
0.3333333432674408,
0.6666666865348816,
0.3908264... | {
"a": 3.1314194202423096,
"b": 3.1314194202423096,
"c": 8.5833740234375,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | PtO2 | general_inorganic | false | null | 1.5362 | 0.05598 | -0.870623 | false | [
"oxide"
] | null |
mp-7926 | [
"Se",
"Ta"
] | [
73,
73,
73,
73,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.37328457832336426
],
[
0.3333333432674408,
0.6666666865348816,
0.8732845783233643
],
[
0.6666666865348816,
0.3333333432674408,
0.12207137048244476
],
[
0.3333333432674408,
0.6666666865348816,
0.622071385383606
... | {
"a": 3.476600408554077,
"b": 3.476600408554077,
"c": 26.917320251464844,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | TaSe2 | hard_negative | false | null | 0 | 0.000934 | -0.93112 | true | [
"metallic"
] | null |
mp-863656 | [
"H",
"Pm"
] | [
61,
61,
1,
1
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.8833416104316711
],
[
0.3333333432674408,
0.6666666865348816,
0.38334161043167114
],
[
0.6666666865348816,
0.3333333432674408,
0.4917236268520355
],
[
0.3333333432674408,
0.6666666865348816,
0.9917236566543579
... | {
"a": 3.8179984092712402,
"b": 3.8179984092712402,
"c": 6.04902982711792,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | PmH | hard_negative | false | null | 0 | 0 | -0.488603 | true | [
"metallic"
] | null |
mp-866056 | [
"N",
"Ac"
] | [
89,
89,
7,
7
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.48489493131637573
],
[
0.3333333432674408,
0.6666666865348816,
0.9848949313163757
],
[
0.6666666865348816,
0.3333333432674408,
0.890098512172699
],
[
0.3333333432674408,
0.6666666865348816,
0.390098512172699
]
... | {
"a": 4.280277252197266,
"b": 4.280277252197266,
"c": 6.295135498046875,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | AcN | hard_negative | false | null | 0.0517 | 0 | -1.322563 | false | null | null |
mp-8880 | [
"Al",
"P"
] | [
13,
13,
15,
15
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.00006900000153109431
],
[
0.6666666865348816,
0.3333333432674408,
0.5000690221786499
],
[
0.3333333432674408,
0.6666666865348816,
0.3749310076236725
],
[
0.6666666865348816,
0.3333333432674408,
0.8749309778213501... | {
"a": 3.863482713699341,
"b": 3.863482713699341,
"c": 6.341443061828613,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | AlP | general_inorganic | false | null | 1.9533 | 0.004434 | -0.732814 | false | null | null |
mp-8882 | [
"P",
"Ga"
] | [
31,
31,
15,
15
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5000544786453247
],
[
0.3333333432674408,
0.6666666865348816,
0.000054489999456563964
],
[
0.6666666865348816,
0.3333333432674408,
0.8739455342292786
],
[
0.3333333432674408,
0.6666666865348816,
0.373945504426956... | {
"a": 3.841718912124634,
"b": 3.841718912124634,
"c": 6.332932949066162,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | GaP | general_inorganic | false | null | 1.3002 | 0.008459 | -0.500457 | false | null | null |
mp-8883 | [
"Ga",
"As"
] | [
31,
31,
33,
33
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.999984085559845
],
[
0.6666666865348816,
0.3333333432674408,
0.49998408555984497
],
[
0.3333333432674408,
0.6666666865348816,
0.3740158975124359
],
[
0.6666666865348816,
0.3333333432674408,
0.8740159273147583
]... | {
"a": 3.9935903549194336,
"b": 3.9935903549194336,
"c": 6.586109161376953,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | GaAs | general_inorganic | false | null | 0.2238 | 0.005464 | -0.440813 | false | null | null |
mp-8884 | [
"Zn",
"Te"
] | [
30,
30,
52,
52
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.0010350400116294622
],
[
0.6666666865348816,
0.3333333432674408,
0.5010350346565247
],
[
0.3333333432674408,
0.6666666865348816,
0.37396496534347534
],
[
0.6666666865348816,
0.3333333432674408,
0.8739649653434753... | {
"a": 4.308039665222168,
"b": 4.308039665222168,
"c": 7.108674049377441,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | ZnTe | general_inorganic | false | null | 1.1003 | 0.005252 | -0.678911 | false | null | null |
mp-966800 | [
"P",
"In"
] | [
49,
49,
15,
15
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5001962780952454
],
[
0.3333333432674408,
0.6666666865348816,
0.00019624999549705535
],
[
0.6666666865348816,
0.3333333432674408,
0.8748047351837158
],
[
0.3333333432674408,
0.6666666865348816,
0.3748047351837158... | {
"a": 4.1681108474731445,
"b": 4.1681108474731445,
"c": 6.839990139007568,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | InP | general_inorganic | false | null | 0.528 | 0.003934 | -0.35434 | false | null | null |
mp-971820 | [
"H",
"Zn"
] | [
30,
30,
1,
1
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.3236309885978699
],
[
0.6666666865348816,
0.3333333432674408,
0.8236309885978699
],
[
0.6666666865348816,
0.3333333432674408,
0.5513700246810913
],
[
0.3333333432674408,
0.6666666865348816,
0.05136999860405922
... | {
"a": 2.6926279067993164,
"b": 2.6926279067993164,
"c": 6.5864691734313965,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | ZnH | hard_negative | false | null | 0 | 0.326733 | 0.326733 | true | [
"metallic"
] | null |
mp-971863 | [
"P",
"Zn"
] | [
30,
30,
15,
15
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.3558399975299835
],
[
0.6666666865348816,
0.3333333432674408,
0.8558400273323059
],
[
0.3333333432674408,
0.6666666865348816,
0.01916000060737133
],
[
0.6666666865348816,
0.3333333432674408,
0.5191599726676941
... | {
"a": 3.6346561908721924,
"b": 3.6346561908721924,
"c": 6.914071083068848,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | ZnP | hard_negative | false | null | 0 | 0.317808 | 0.039132 | true | [
"metallic"
] | null |
mp-971911 | [
"N",
"Zn"
] | [
30,
30,
7,
7
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.8686666488647461
],
[
0.3333333432674408,
0.6666666865348816,
0.3686666488647461
],
[
0.6666666865348816,
0.3333333432674408,
0.5062820315361023
],
[
0.3333333432674408,
0.6666666865348816,
0.006282030139118433
... | {
"a": 3.16231107711792,
"b": 3.16231107711792,
"c": 5.382368087768555,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | ZnN | hard_negative | false | null | 0 | 0.555736 | 0.519967 | true | [
"metallic"
] | null |
mp-972036 | [
"N",
"W"
] | [
74,
74,
7,
7
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.3427349925041199
],
[
0.6666666865348816,
0.3333333432674408,
0.8427349925041199
],
[
0.3333333432674408,
0.6666666865348816,
0.03226400166749954
],
[
0.6666666865348816,
0.3333333432674408,
0.532263994216919
]... | {
"a": 2.9235737323760986,
"b": 2.9235737323760986,
"c": 6.452064037322998,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | WN | hard_negative | false | null | 0 | 0.290295 | -0.174125 | true | [
"metallic"
] | null |
mp-973674 | [
"N",
"Hg"
] | [
80,
80,
7,
7
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.008264999836683273
],
[
0.6666666865348816,
0.3333333432674408,
0.5082650184631348
],
[
0.3333333432674408,
0.6666666865348816,
0.36673301458358765
],
[
0.6666666865348816,
0.3333333432674408,
0.8667330145835876
... | {
"a": 3.6352522373199463,
"b": 3.6352522373199463,
"c": 6.140911102294922,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | HgN | hard_negative | false | null | 0 | 1.415452 | 1.415452 | true | [
"metallic"
] | null |
mp-973676 | [
"S",
"Hg"
] | [
80,
80,
16,
16
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5001233220100403
],
[
0.3333333432674408,
0.6666666865348816,
0.00012329999299254268
],
[
0.6666666865348816,
0.3333333432674408,
0.8748766779899597
],
[
0.3333333432674408,
0.6666666865348816,
0.3748767077922821... | {
"a": 4.196356296539307,
"b": 4.196356296539307,
"c": 6.870253086090088,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | HgS | hard_negative | false | null | 0 | 0.001589 | -0.373951 | true | [
"sulfide",
"metallic"
] | null |
mp-973785 | [
"N",
"Pb"
] | [
82,
82,
7,
7
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.3703410029411316
],
[
0.6666666865348816,
0.3333333432674408,
0.8703410029411316
],
[
0.3333333432674408,
0.6666666865348816,
0.004660000093281269
],
[
0.6666666865348816,
0.3333333432674408,
0.5046600103378296
... | {
"a": 3.785750150680542,
"b": 3.785750150680542,
"c": 6.5589799880981445,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | PbN | hard_negative | false | null | 0 | 0.66162 | 0.66162 | true | [
"metallic"
] | null |
mp-973933 | [
"N",
"Ni"
] | [
28,
28,
7,
7
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.37304601073265076
],
[
0.6666666865348816,
0.3333333432674408,
0.8730459809303284
],
[
0.3333333432674408,
0.6666666865348816,
0.001955999992787838
],
[
0.6666666865348816,
0.3333333432674408,
0.5019559860229492
... | {
"a": 3.0334677696228027,
"b": 3.0334677696228027,
"c": 5.070463180541992,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | NiN | hard_negative | false | null | 0 | 0.31253 | 0.31253 | true | [
"metallic"
] | null |
mp-973936 | [
"Ni",
"I"
] | [
28,
28,
53,
53
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.36981499195098877
],
[
0.6666666865348816,
0.3333333432674408,
0.8698149919509888
],
[
0.3333333432674408,
0.6666666865348816,
0.005187000147998333
],
[
0.6666666865348816,
0.3333333432674408,
0.5051869750022888
... | {
"a": 4.055538654327393,
"b": 4.055538654327393,
"c": 6.872491836547852,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | NiI | hard_negative | false | null | 0 | 0.232129 | -0.053077 | true | [
"halide",
"metallic"
] | null |
mp-973976 | [
"Br",
"Lu"
] | [
71,
71,
35,
35
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.3309899866580963
],
[
0.6666666865348816,
0.3333333432674408,
0.8309900164604187
],
[
0.3333333432674408,
0.6666666865348816,
0.04401100054383278
],
[
0.6666666865348816,
0.3333333432674408,
0.5440109968185425
... | {
"a": 3.6068742275238037,
"b": 3.6068742275238037,
"c": 9.871748924255371,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | LuBr | hard_negative | false | null | 0 | 0.281381 | -1.195112 | true | [
"halide",
"metallic"
] | null |
mp-974315 | [
"Ru",
"I"
] | [
44,
44,
53,
53
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.36531201004981995
],
[
0.6666666865348816,
0.3333333432674408,
0.8653119802474976
],
[
0.3333333432674408,
0.6666666865348816,
0.009688000194728374
],
[
0.6666666865348816,
0.3333333432674408,
0.5096880197525024
... | {
"a": 4.029932022094727,
"b": 4.029932022094727,
"c": 7.4289751052856445,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | RuI | hard_negative | false | null | 0 | 0.677549 | 0.677549 | true | [
"halide",
"metallic"
] | null |
mp-974469 | [
"Te",
"Re"
] | [
75,
75,
52,
52
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.0378279983997345
],
[
0.6666666865348816,
0.3333333432674408,
0.5378280282020569
],
[
0.3333333432674408,
0.6666666865348816,
0.3371720016002655
],
[
0.6666666865348816,
0.3333333432674408,
0.8371719717979431
]... | {
"a": 3.2989940643310547,
"b": 3.2989940643310547,
"c": 8.862069129943848,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | ReTe | hard_negative | false | null | 0 | 0.901992 | 0.575514 | true | [
"metallic"
] | null |
mp-974474 | [
"Br",
"Re"
] | [
75,
75,
35,
35
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.3265930116176605
],
[
0.6666666865348816,
0.3333333432674408,
0.8265929818153381
],
[
0.3333333432674408,
0.6666666865348816,
0.04840800166130066
],
[
0.6666666865348816,
0.3333333432674408,
0.5484079718589783
... | {
"a": 3.076500415802002,
"b": 3.076500415802002,
"c": 8.733072280883789,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | ReBr | hard_negative | false | null | 0 | 1.511013 | 1.046157 | true | [
"halide",
"metallic"
] | null |
mp-975142 | [
"Rh",
"I"
] | [
45,
45,
53,
53
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.3644540011882782
],
[
0.6666666865348816,
0.3333333432674408,
0.8644539713859558
],
[
0.3333333432674408,
0.6666666865348816,
0.010545999743044376
],
[
0.6666666865348816,
0.3333333432674408,
0.5105460286140442
... | {
"a": 4.092504024505615,
"b": 4.092504024505615,
"c": 7.446998119354248,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | RhI | hard_negative | false | null | 0 | 0.561269 | 0.183431 | true | [
"halide",
"metallic"
] | null |
mp-975657 | [
"H",
"Pr"
] | [
59,
59,
1,
1
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.3847840130329132
],
[
0.6666666865348816,
0.3333333432674408,
0.8847839832305908
],
[
0.3333333432674408,
0.6666666865348816,
0.990215003490448
],
[
0.6666666865348816,
0.3333333432674408,
0.490215003490448
]
] | {
"a": 3.91169810295105,
"b": 3.91169810295105,
"c": 6.110791206359863,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | PrH | hard_negative | false | null | 0 | 0.08206 | -0.455776 | true | [
"metallic"
] | null |
mp-976280 | [
"Li",
"Br"
] | [
3,
3,
35,
35
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.8768752217292786
],
[
0.3333333432674408,
0.6666666865348816,
0.37687525153160095
],
[
0.6666666865348816,
0.3333333432674408,
0.4981227517127991
],
[
0.3333333432674408,
0.6666666865348816,
0.9981227517127991
... | {
"a": 4.139871120452881,
"b": 4.139871120452881,
"c": 6.693291664123535,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | LiBr | electrolyte_relevant | true | 2 | 4.9348 | 0 | -1.835895 | false | [
"li",
"halide",
"electrolyte_candidate"
] | null |
mp-978495 | [
"B",
"Si"
] | [
14,
14,
5,
5
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.3569050133228302
],
[
0.6666666865348816,
0.3333333432674408,
0.8569049835205078
],
[
0.3333333432674408,
0.6666666865348816,
0.018093999475240707
],
[
0.6666666865348816,
0.3333333432674408,
0.518094003200531
... | {
"a": 3.175173759460449,
"b": 3.175173759460449,
"c": 5.860929012298584,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | SiB | hard_negative | false | null | 0 | 0.411811 | 0.382378 | true | [
"metallic"
] | null |
mp-978886 | [
"B",
"Sn"
] | [
50,
50,
5,
5
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.3657039999961853
],
[
0.6666666865348816,
0.3333333432674408,
0.8657039999961853
],
[
0.3333333432674408,
0.6666666865348816,
0.009296000003814697
],
[
0.6666666865348816,
0.3333333432674408,
0.5092960000038147
... | {
"a": 3.695659875869751,
"b": 3.695659875869751,
"c": 6.364891052246094,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | SnB | hard_negative | false | null | 0 | 0.771171 | 0.771171 | true | [
"metallic"
] | null |
mp-978928 | [
"Cl",
"Sn"
] | [
50,
50,
17,
17
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.32050999999046326
],
[
0.6666666865348816,
0.3333333432674408,
0.8205100297927856
],
[
0.3333333432674408,
0.6666666865348816,
0.05449099838733673
],
[
0.6666666865348816,
0.3333333432674408,
0.5544909834861755
... | {
"a": 3.4975457191467285,
"b": 3.4975457191467285,
"c": 10.062209129333496,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | SnCl | hard_negative | false | null | 0 | 0.240852 | -0.550428 | true | [
"halide",
"metallic"
] | null |
mp-978989 | [
"B",
"Tc"
] | [
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
5,
5,
5,
5,
5,
5
] | 20 | 2 | [
[
0.5456275343894958,
0.45437246561050415,
0.04837778955698013
],
[
0.45437246561050415,
0.5456275343894958,
0.5483778119087219
],
[
0.5456275343894958,
0.0912550613284111,
0.04837778955698013
],
[
0.9087449312210083,
0.45437246561050415,
0.048377789556980... | {
"a": 7.46654748916626,
"b": 7.46654748916626,
"c": 4.829927921295166,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | Tc7B3 | hard_negative | false | null | 0 | 0 | -0.348758 | true | [
"metallic"
] | null |
mp-980194 | [
"Ti",
"I"
] | [
22,
22,
53,
53
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.3382290005683899
],
[
0.6666666865348816,
0.3333333432674408,
0.8382290005683899
],
[
0.3333333432674408,
0.6666666865348816,
0.03677000105381012
],
[
0.6666666865348816,
0.3333333432674408,
0.5367699861526489
... | {
"a": 3.562880277633667,
"b": 3.562880277633667,
"c": 9.275917053222656,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | TiI | hard_negative | false | null | 0 | 0.645884 | -0.080128 | true | [
"halide",
"metallic"
] | null |
mp-984598 | [
"S",
"Au"
] | [
79,
79,
16,
16
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.010313999839127064
],
[
0.6666666865348816,
0.3333333432674408,
0.5103139877319336
],
[
0.3333333432674408,
0.6666666865348816,
0.3646849989891052
],
[
0.6666666865348816,
0.3333333432674408,
0.8646849989891052
... | {
"a": 3.9331161975860596,
"b": 3.9331161975860596,
"c": 6.818174839019775,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | AuS | hard_negative | false | null | 0 | 0.145345 | 0.056589 | true | [
"sulfide",
"metallic"
] | null |
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