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-22787 | [
"Si",
"Fe"
] | [
26,
26,
26,
26,
14,
14
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.6790720820426941
],
[
0.6666666865348816,
0.3333333432674408,
0.3209278881549835
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.8188169598579407
],
[
0.33333334... | {
"a": 3.8999392986297607,
"b": 3.8999392986297607,
"c": 4.817442893981934,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Fe2Si | hard_negative | false | null | 0 | 0.004793 | -0.35658 | true | [
"metallic"
] | null |
mp-228 | [
"Rh",
"Te"
] | [
52,
52,
45
] | 3 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.24867616593837738
],
[
0.6666666865348816,
0.3333333432674408,
0.7513238191604614
],
[
0,
0,
0
]
] | {
"a": 3.9376399517059326,
"b": 3.9376399517059326,
"c": 5.512564659118652,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Te2Rh | hard_negative | false | null | 0 | 0 | -0.43984 | true | [
"metallic"
] | null |
mp-2285 | [
"Te",
"Ir"
] | [
52,
52,
77
] | 3 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.24754205346107483
],
[
0.3333333432674408,
0.6666666865348816,
0.7524579763412476
],
[
0,
0,
0
]
] | {
"a": 3.9631834030151367,
"b": 3.9631834030151367,
"c": 5.506401538848877,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Te2Ir | hard_negative | false | null | 0 | 0.038339 | -0.328181 | true | [
"metallic"
] | null |
mp-22877 | [
"Cl",
"V"
] | [
23,
17,
17
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7783461809158325
],
[
0.3333333432674408,
0.6666666865348816,
0.22165381908416748
]
] | {
"a": 3.6387906074523926,
"b": 3.6387906074523926,
"c": 6.091253757476807,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | VCl2 | general_inorganic | false | null | 1.256 | 0 | -1.609168 | false | [
"halide"
] | null |
mp-22880 | [
"Fe",
"Br"
] | [
26,
35,
35
] | 3 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.7282580733299255
],
[
0.3333333432674408,
0.6666666865348816,
0.27174192667007446
]
] | {
"a": 3.7719171047210693,
"b": 3.7719171047210693,
"c": 6.503391742706299,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | FeBr2 | hard_negative | false | null | 0 | 0 | -0.796668 | true | [
"halide",
"metallic"
] | null |
mp-22893 | [
"I",
"Pb"
] | [
82,
53,
53
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7409464716911316
],
[
0.3333333432674408,
0.6666666865348816,
0.2590535283088684
]
] | {
"a": 4.612689971923828,
"b": 4.612689971923828,
"c": 7.257029056549072,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | PbI2 | general_inorganic | false | null | 2.3703 | 0.001643 | -0.920223 | false | [
"halide"
] | null |
mp-23178 | [
"Cl",
"W"
] | [
74,
74,
74,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 21 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5296820402145386
],
[
0.3333333432674408,
0.6666666865348816,
0.4703179597854614
],
[
0,
0,
0
],
[
0.2325962483882904,
0.7674037218093872,
0.6979306936264038
],
[
0.2325962483882904,
0.465192496776580... | {
"a": 10.735762596130371,
"b": 10.735762596130371,
"c": 5.821339130401611,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | WCl6 | general_inorganic | false | null | 1.7484 | 0.000367 | -0.946015 | false | [
"halide"
] | null |
mp-2318 | [
"C",
"Nb"
] | [
41,
41,
6
] | 3 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.7486481070518494
],
[
0.3333333432674408,
0.6666666865348816,
0.251351922750473
],
[
0,
0,
0
]
] | {
"a": 3.148373603820801,
"b": 3.148373603820801,
"c": 4.995607852935791,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Nb2C | hard_negative | false | null | 0 | 0.010142 | -0.526015 | true | [
"metallic"
] | null |
mp-23205 | [
"Mg",
"I"
] | [
12,
53,
53
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.2340768426656723
],
[
0.6666666865348816,
0.3333333432674408,
0.7659231424331665
]
] | {
"a": 4.195684432983398,
"b": 4.195684432983398,
"c": 7.105726718902588,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | MgI2 | general_inorganic | false | null | 3.6162 | 0 | -1.303778 | false | [
"halide"
] | null |
mp-23224 | [
"Te",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
52,
52,
52,
52,
52,
52
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.29057201743125916
],
[
0.6666666865348816,
0.3333333432674408,
0.7094279527664185
],
[
0,
0,
0.8707841038703918
],
[
0,
0,
0.12921589612960815
],
[
0.6666666865348816,
0.3333333432674408,
0.467110... | {
"a": 4.446659088134766,
"b": 4.446659088134766,
"c": 25.166824340820312,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | BiTe | hard_negative | false | null | 0 | 0.000333 | -0.228334 | true | [
"metallic"
] | null |
mp-23250 | [
"Cl",
"U"
] | [
92,
92,
92,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 21 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5161445736885071
],
[
0.3333333432674408,
0.6666666865348816,
0.48385539650917053
],
[
0,
0,
0
],
[
0.22991441190242767,
0.7700855731964111,
0.7165877819061279
],
[
0.22991441190242767,
0.459828823804... | {
"a": 11.18972110748291,
"b": 11.18972110748291,
"c": 6.119644641876221,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | UCl6 | general_inorganic | false | null | 1.5811 | 0 | -1.64167 | false | [
"halide"
] | null |
mp-25223 | [
"O",
"Mn"
] | [
25,
8,
8
] | 3 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.2937074303627014
],
[
0.3333333432674408,
0.6666666865348816,
0.7062925696372986
]
] | {
"a": 2.8565781116485596,
"b": 2.8565781116485596,
"c": 4.60137414932251,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | MnO2 | general_inorganic | false | null | 1.521 | 0.063571 | -1.758957 | false | [
"oxide"
] | null |
mp-25470 | [
"Al",
"Cl"
] | [
13,
17,
17,
17
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.3230949938297272
],
[
0.6666666865348816,
0.3333333432674408,
0.6769049763679504
]
] | {
"a": 3.6646616458892822,
"b": 3.6646616458892822,
"c": 7.072988986968994,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | AlCl3 | hard_negative | false | null | 0 | 0.909278 | -0.783528 | true | [
"halide",
"metallic"
] | null |
mp-2578 | [
"Ni",
"Te"
] | [
28,
52,
52
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.2419167459011078
],
[
0.6666666865348816,
0.3333333432674408,
0.7580832242965698
]
] | {
"a": 3.867414712905884,
"b": 3.867414712905884,
"c": 5.3618483543396,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | NiTe2 | hard_negative | false | null | 0 | 0 | -0.225338 | true | [
"metallic"
] | null |
mp-2646 | [
"Mg",
"Sb"
] | [
12,
12,
12,
51,
51
] | 5 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.36661553382873535
],
[
0.6666666865348816,
0.3333333432674408,
0.6333844661712646
],
[
0.3333333432674408,
0.6666666865348816,
0.771873950958252
],
[
0.6666666865348816,
0.333333343267440... | {
"a": 4.572516918182373,
"b": 4.572516918182373,
"c": 7.244752883911133,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Mg3Sb2 | general_inorganic | false | null | 0.2172 | 0.006945 | -0.421186 | false | null | null |
mp-2721 | [
"O",
"Ce"
] | [
58,
58,
8,
8,
8
] | 5 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.7613077163696289
],
[
0.3333333432674408,
0.6666666865348816,
0.2386922836303711
],
[
0.6666666865348816,
0.3333333432674408,
0.35111162066459656
],
[
0.3333333432674408,
0.6666666865348816,
0.6488884091377258
... | {
"a": 3.870983839035034,
"b": 3.870983839035034,
"c": 5.895772933959961,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Ce2O3 | hard_negative | false | null | 0 | 0.079304 | -3.688947 | true | [
"oxide",
"metallic"
] | null |
mp-2755 | [
"Si",
"Te"
] | [
14,
52,
52
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.7734084129333496
],
[
0.6666666865348816,
0.3333333432674408,
0.22659160196781158
]
] | {
"a": 3.8004703521728516,
"b": 3.8004703521728516,
"c": 7.0790863037109375,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | SiTe2 | hard_negative | false | null | 0 | 0.048259 | 0.048259 | true | [
"metallic"
] | null |
mp-2763 | [
"O",
"Nd"
] | [
60,
60,
8,
8,
8
] | 5 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.7521399259567261
],
[
0.3333333432674408,
0.6666666865348816,
0.24786005914211273
],
[
0.6666666865348816,
0.3333333432674408,
0.3548371493816376
],
[
0.3333333432674408,
0.6666666865348816,
0.64516282081604
],... | {
"a": 3.8471622467041016,
"b": 3.8471622467041016,
"c": 6.020415306091309,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Nd2O3 | general_inorganic | false | null | 3.8089 | 0.00566 | -3.775887 | false | [
"oxide"
] | null |
mp-27785 | [
"Ti",
"Br"
] | [
22,
35,
35
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.2348802536725998
],
[
0.6666666865348816,
0.3333333432674408,
0.765119731426239
]
] | {
"a": 3.8813822269439697,
"b": 3.8813822269439697,
"c": 6.423530578613281,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | TiBr2 | hard_negative | false | null | 0 | 0.073443 | -1.393762 | true | [
"halide",
"metallic"
] | null |
mp-27902 | [
"Se",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.4635894000530243
],
[
0.3333333432674408,
0.6666666865348816,
0.5364106297492981
],
[
0.6666666865348816,
0.3333333432674408,
0.714941680431366
],
[
0.3333333432674408,
0.6666666865348816,
0.28505831956863403
]... | {
"a": 4.227552890777588,
"b": 4.227552890777588,
"c": 24.14733123779297,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | BiSe | hard_negative | false | null | 0 | 0.003793 | -0.357938 | true | [
"metallic"
] | null |
mp-27922 | [
"Ge",
"I"
] | [
32,
32,
32,
53,
53,
53,
53,
53,
53
] | 9 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.33156129717826843
],
[
0.6666666865348816,
0.3333333432674408,
0.6684386730194092
],
[
0,
0,
0.25156310200691223
],
[
0,
0,
0.7484369277954102
],
[
0.3333333432674408,
0.6... | {
"a": 4.263129234313965,
"b": 4.263129234313965,
"c": 21.801618576049805,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | GeI2 | general_inorganic | false | null | 2.0217 | 0 | -0.594993 | false | [
"halide"
] | null |
mp-27943 | [
"N",
"W"
] | [
74,
74,
74,
74,
74,
74,
7,
7,
7
] | 9 | 2 | [
[
0,
0,
0.0756869986653328
],
[
0,
0,
0.9243130087852478
],
[
0.3333333432674408,
0.6666666865348816,
0.26202699542045593
],
[
0.6666666865348816,
0.3333333432674408,
0.7379729747772217
],
[
0.3333333432674408,
0.6666666865348816,
0.4171999... | {
"a": 2.835205554962158,
"b": 2.835205554962158,
"c": 17.65665626525879,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | W2N | hard_negative | false | null | 0 | 0.753748 | 0.444134 | true | [
"metallic"
] | null |
mp-28013 | [
"Mn",
"I"
] | [
25,
53,
53
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.23088540136814117
],
[
0.6666666865348816,
0.3333333432674408,
0.76911461353302
]
] | {
"a": 4.168581008911133,
"b": 4.168581008911133,
"c": 7.146199703216553,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | MnI2 | general_inorganic | false | null | 1.1708 | 0 | -0.706381 | false | [
"halide"
] | null |
mp-28116 | [
"Cl",
"Ti"
] | [
22,
17,
17
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7805169820785522
],
[
0.3333333432674408,
0.6666666865348816,
0.21948300302028656
]
] | {
"a": 3.5273678302764893,
"b": 3.5273678302764893,
"c": 6.823783874511719,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | TiCl2 | hard_negative | false | null | 0 | 0.042661 | -1.631496 | true | [
"halide",
"metallic"
] | null |
mp-29671 | [
"I",
"Tm"
] | [
69,
53,
53
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7507561445236206
],
[
0.3333333432674408,
0.6666666865348816,
0.2492438405752182
]
] | {
"a": 4.090149879455566,
"b": 4.090149879455566,
"c": 7.60926628112793,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | TmI2 | hard_negative | false | null | 0 | 0.042577 | -1.397364 | true | [
"halide",
"metallic"
] | null |
mp-29803 | [
"H",
"Si"
] | [
14,
14,
1,
1
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.9371918439865112
],
[
0.3333333432674408,
0.6666666865348816,
0.06280814111232758
],
[
0.6666666865348816,
0.3333333432674408,
0.6771273016929626
],
[
0.3333333432674408,
0.6666666865348816,
0.32287266850471497
... | {
"a": 3.865288019180298,
"b": 3.865288019180298,
"c": 5.732203960418701,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | SiH | general_inorganic | false | null | 2.1634 | 0.041312 | 0.036176 | false | null | null |
mp-29941 | [
"C",
"Sc"
] | [
21,
21,
6
] | 3 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.7175636887550354
],
[
0.3333333432674408,
0.6666666865348816,
0.282436341047287
],
[
0,
0,
0.5
]
] | {
"a": 3.3328371047973633,
"b": 3.3328371047973633,
"c": 5.649868011474609,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Sc2C | hard_negative | false | null | 0 | 0 | -0.519047 | true | [
"metallic"
] | null |
mp-29950 | [
"Cl",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 22 | 2 | [
[
0.5288938283920288,
0.057787615805864334,
0.2457612007856369
],
[
0.9422124028205872,
0.4711062014102936,
0.2457612007856369
],
[
0.5288938283920288,
0.4711062014102936,
0.2457612007856369
],
[
0.4711062014102936,
0.9422124028205872,
0.7542387843132019
... | {
"a": 6.801299095153809,
"b": 6.801299095153809,
"c": 12.767930030822754,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Nb3Cl8 | general_inorganic | false | null | 0.1451 | 0 | -1.454208 | false | [
"halide"
] | null |
mp-29957 | [
"Zr",
"Te"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 33 | 2 | [
[
0,
0.36365997791290283,
0.5
],
[
0.36365997791290283,
0,
0.5
],
[
0.6363400220870972,
0.6363400220870972,
0.5
],
[
0,
0.6363400220870972,
0.5
],
[
0.6363400220870972,
0,
0.5
],
[
0.36365997791290283,
0.36365997791290283,
0... | {
"a": 11.822189331054688,
"b": 11.822189331054688,
"c": 7.147907257080078,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Zr5Te6 | hard_negative | false | null | 0 | 0.020212 | -1.037564 | true | [
"metallic"
] | null |
mp-30031 | [
"Ca",
"I"
] | [
20,
53,
53
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.24430237710475922
],
[
0.6666666865348816,
0.3333333432674408,
0.7556976079940796
]
] | {
"a": 4.528965473175049,
"b": 4.528965473175049,
"c": 7.209829807281494,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | CaI2 | general_inorganic | false | null | 3.8971 | 0 | -1.894411 | false | [
"halide"
] | null |
mp-30033 | [
"Co",
"Br"
] | [
27,
35,
35
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.22196437418460846
],
[
0.6666666865348816,
0.3333333432674408,
0.7780356407165527
]
] | {
"a": 3.7431883811950684,
"b": 3.7431883811950684,
"c": 6.412834644317627,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | CoBr2 | general_inorganic | false | null | 0.1072 | 0 | -0.667766 | false | [
"halide"
] | null |
mp-30034 | [
"Mg",
"Br"
] | [
12,
35,
35
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.23347631096839905
],
[
0.6666666865348816,
0.3333333432674408,
0.7665237188339233
]
] | {
"a": 3.857469320297241,
"b": 3.857469320297241,
"c": 6.401922225952148,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | MgBr2 | general_inorganic | false | null | 4.4707 | 0 | -1.853707 | false | [
"halide"
] | null |
mp-30761 | [
"Li",
"Pb"
] | [
3,
3,
3,
3,
3,
3,
3,
82,
82
] | 9 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.32091981172561646
],
[
0,
0,
0.6790801882743835
],
[
0.3333333432674408,
0.6666666865348816,
0.577293872833252
],
[
0.6666666865348816,
0.3333333432674408,
0.42270609736442566
],
[
0.3333333432674408,
0.66... | {
"a": 4.70690393447876,
"b": 4.70690393447876,
"c": 8.527563095092773,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Li7Pb2 | hard_negative | true | 7 | 0 | 0 | -0.31826 | true | [
"li",
"metallic"
] | null |
mp-30769 | [
"Li",
"Sn"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
50,
50,
50,
50,
50
] | 18 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0.6717442274093628
],
[
0,
0,
0.3282557427883148
],
[
0,
0,
0.8385065793991089
],
[
0,
0,
0.16149340569972992
],
[
0.3333333432674408,
0.6666666865348816,
0.9461455941200256
],
[
0.666666686534... | {
"a": 4.664285659790039,
"b": 4.664285659790039,
"c": 16.994890213012695,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Li13Sn5 | hard_negative | true | 13 | 0 | 0.003348 | -0.393012 | true | [
"li",
"metallic"
] | null |
mp-31473 | [
"K",
"Hg"
] | [
19,
19,
80,
80,
80,
80,
80,
80,
80
] | 9 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.8401866555213928
],
[
0.6666666865348816,
0.3333333432674408,
0.1598133146762848
],
[
0.18195240199565887,
0.36390480399131775,
0.3320900797843933
],
[
0.6360951662063599,
0.8180475831031799,
0.3320900797843933
... | {
"a": 6.9596781730651855,
"b": 6.9596781730651855,
"c": 6.351374626159668,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | K2Hg7 | hard_negative | false | null | 0 | 0 | -0.237696 | true | [
"metallic"
] | null |
mp-31474 | [
"Rb",
"Hg"
] | [
37,
37,
80,
80,
80,
80,
80,
80,
80
] | 9 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.845674991607666
],
[
0.6666666865348816,
0.3333333432674408,
0.15432500839233398
],
[
0.18053042888641357,
0.36106085777282715,
0.33587729930877686
],
[
0.6389391422271729,
0.8194695711135864,
0.33587729930877686... | {
"a": 7.08437442779541,
"b": 7.08437442779541,
"c": 6.579712390899658,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Rb2Hg7 | hard_negative | false | null | 0 | 0.004523 | -0.21101 | true | [
"metallic"
] | null |
mp-32686 | [
"O",
"Co"
] | [
27,
8,
8
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.7859781980514526
],
[
0.6666666865348816,
0.3333333432674408,
0.21402178704738617
]
] | {
"a": 2.784158945083618,
"b": 2.784158945083618,
"c": 4.356119155883789,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | CoO2 | hard_negative | false | null | 0 | 0.107486 | -0.964947 | true | [
"oxide",
"metallic"
] | null |
mp-32887 | [
"Te",
"Hf"
] | [
72,
52,
52
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.2473006546497345
],
[
0.6666666865348816,
0.3333333432674408,
0.7526993751525879
]
] | {
"a": 3.9924001693725586,
"b": 3.9924001693725586,
"c": 7.032362937927246,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | HfTe2 | hard_negative | false | null | 0 | 0 | -0.993203 | true | [
"metallic"
] | null |
mp-399 | [
"Te",
"Pt"
] | [
52,
52,
78
] | 3 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.7508609890937805
],
[
0.3333333432674408,
0.6666666865348816,
0.2491389960050583
],
[
0,
0,
0
]
] | {
"a": 4.046966075897217,
"b": 4.046966075897217,
"c": 5.478438854217529,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Te2Pt | hard_negative | false | null | 0 | 0 | -0.44249 | true | [
"metallic"
] | null |
mp-510437 | [
"Pd",
"In"
] | [
49,
49,
49,
46,
46
] | 5 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.6448825001716614
],
[
0.6666666865348816,
0.3333333432674408,
0.3551174998283386
],
[
0.3333333432674408,
0.6666666865348816,
0.15001912415027618
],
[
0.6666666865348816,
0.33333334326744... | {
"a": 4.561220645904541,
"b": 4.561220645904541,
"c": 5.563684463500977,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | In3Pd2 | hard_negative | false | null | 0 | 0 | -0.544883 | true | [
"metallic"
] | null |
mp-510753 | [
"O",
"Ni"
] | [
28,
8,
8
] | 3 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.7060390114784241
],
[
0.3333333432674408,
0.6666666865348816,
0.2939609885215759
]
] | {
"a": 2.7987818717956543,
"b": 2.7987818717956543,
"c": 4.61827278137207,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | NiO2 | general_inorganic | false | null | 1.4617 | 0.133447 | -0.680692 | false | [
"oxide"
] | null |
mp-547622 | [
"O",
"Pm"
] | [
61,
61,
8,
8,
8
] | 5 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25186657905578613
],
[
0.3333333432674408,
0.6666666865348816,
0.7481334209442139
],
[
0.3333333432674408,
0.6666666865348816,
0.1454421430826187
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.333333343267... | {
"a": 3.8050591945648193,
"b": 3.8050591945648193,
"c": 5.970842361450195,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Pm2O3 | general_inorganic | false | null | 3.8673 | 0.012331 | -3.82377 | false | [
"oxide"
] | null |
mp-567259 | [
"Cd",
"I"
] | [
48,
53,
53
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.23579084873199463
],
[
0.6666666865348816,
0.3333333432674408,
0.7642091512680054
]
] | {
"a": 4.291011333465576,
"b": 4.291011333465576,
"c": 7.30358362197876,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | CdI2 | general_inorganic | false | null | 2.4195 | 0.000541 | -0.826542 | false | [
"halide"
] | null |
mp-567296 | [
"Cd",
"I"
] | [
48,
48,
48,
53,
53,
53,
53,
53,
53
] | 9 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.3331202268600464
],
[
0.3333333432674408,
0.6666666865348816,
0.6668797731399536
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.07886680215597153
],
[
0.3333333432674408,
0.66666668653488... | {
"a": 4.288702964782715,
"b": 4.288702964782715,
"c": 21.846845626831055,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | CdI2 | general_inorganic | false | null | 2.3218 | 0.000211 | -0.826873 | false | [
"halide"
] | null |
mp-567336 | [
"Cd",
"I"
] | [
48,
48,
48,
48,
53,
53,
53,
53,
53,
53,
53,
53
] | 12 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7499465942382812
],
[
0.3333333432674408,
0.6666666865348816,
0.25005340576171875
],
[
0,
0,
0.5
],
[
0,
0,
0.3091694116592407
],
[
0.6666666865348816,
0.3333333432674408,... | {
"a": 4.286228179931641,
"b": 4.286228179931641,
"c": 29.106990814208984,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | CdI2 | general_inorganic | false | null | 2.2164 | 0.000361 | -0.826723 | false | [
"halide"
] | null |
mp-567359 | [
"Cd",
"I"
] | [
48,
48,
48,
48,
48,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 15 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.8001474142074585
],
[
0,
0,
0.4000643789768219
],
[
0.3333333432674408,
0.6666666865348816,
0.1998526006937027
],
[
0,
0,
0.5999355912208557
],
[
0,
0,
0
],
[
0.6666666865348816,
0.333... | {
"a": 4.2893500328063965,
"b": 4.2893500328063965,
"c": 36.3727912902832,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | CdI2 | general_inorganic | false | null | 2.264 | 0.000253 | -0.826831 | false | [
"halide"
] | null |
mp-567510 | [
"Sn",
"Ba"
] | [
56,
50,
50
] | 3 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8983073830604553
],
[
0.3333333432674408,
0.6666666865348816,
0.10169258713722229
]
] | {
"a": 4.713825225830078,
"b": 4.713825225830078,
"c": 5.643532752990723,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | BaSn2 | hard_negative | false | null | 0 | 0 | -0.584301 | true | [
"metallic"
] | null |
mp-567534 | [
"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,
0,
0.5
],
[
0,
0,
0.74998539686203
],
[
0.3333333432674408,
0.6666666865348816,
0.37500613927841187
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.6249938607215881
],
[
0.3333333432674408,
0.6666666865348816,
... | {
"a": 4.2851457595825195,
"b": 4.2851457595825195,
"c": 58.234649658203125,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | CdI2 | general_inorganic | false | null | 2.3485 | 0.000143 | -0.826941 | false | [
"halide"
] | null |
mp-567567 | [
"Cd",
"I"
] | [
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
] | 27 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.11118493974208832
],
[
0,
0,
0.7778417468070984
],
[
0,
0,
0.4445863962173462
],
[
0.6666666865348816,
0.3333333432674408,
0.33339619636535645
],
[
0.3333333432674408,
0.6... | {
"a": 4.284146308898926,
"b": 4.284146308898926,
"c": 66.00603485107422,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | CdI2 | general_inorganic | false | null | 2.3813 | 0.001238 | -0.825846 | false | [
"halide"
] | null |
mp-569018 | [
"Mg",
"Bi"
] | [
12,
12,
12,
83,
83
] | 5 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.6300345659255981
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.36996540427207947
],
[
0.3333333432674408,
0.6666666865348816,
0.2230401635169983
],
[
0.6666666865348816,
0.33333334326744... | {
"a": 4.675971031188965,
"b": 4.675971031188965,
"c": 7.407010078430176,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Mg3Bi2 | hard_negative | false | null | 0 | 0 | -0.178666 | true | [
"metallic"
] | null |
mp-569240 | [
"Fe",
"Se"
] | [
26,
26,
26,
34,
34,
34,
34
] | 7 | 2 | [
[
0,
0,
0.2457450032234192
],
[
0,
0,
0.5
],
[
0,
0,
0.7542549967765808
],
[
0.3333333432674408,
0.6666666865348816,
0.36886000633239746
],
[
0.6666666865348816,
0.3333333432674408,
0.6311399936676025
],
[
0.6666666865348816,
0.... | {
"a": 3.5114479064941406,
"b": 3.5114479064941406,
"c": 11.584489822387695,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Fe3Se4 | hard_negative | false | null | 0 | 0.172781 | -0.40448 | true | [
"metallic"
] | null |
mp-569581 | [
"Pt",
"Bi"
] | [
83,
83,
78
] | 3 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.2583232522010803
],
[
0.6666666865348816,
0.3333333432674408,
0.7416767477989197
],
[
0,
0,
0
]
] | {
"a": 4.0905938148498535,
"b": 4.0905938148498535,
"c": 5.626928806304932,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Bi2Pt | hard_negative | false | null | 0 | 0.036831 | -0.24849 | true | [
"metallic"
] | null |
mp-569610 | [
"Co",
"I"
] | [
27,
53,
53
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.22282613813877106
],
[
0.6666666865348816,
0.3333333432674408,
0.7771738767623901
]
] | {
"a": 3.8917670249938965,
"b": 3.8917670249938965,
"c": 6.634021282196045,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | CoI2 | hard_negative | false | null | 0 | 0 | -0.241686 | true | [
"halide",
"metallic"
] | null |
mp-569708 | [
"Ti",
"Pt"
] | [
22,
22,
22,
22,
22,
22,
22,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 28 | 2 | [
[
0,
0,
0.7198104858398438
],
[
0.6666666865348816,
0.3333333432674408,
0.8563005924224854
],
[
0.3333333432674408,
0.6666666865348816,
0.14369943737983704
],
[
0,
0,
0.28018951416015625
],
[
0.6666666865348816,
0.3333333432674408,
0.430005... | {
"a": 5.551102638244629,
"b": 5.551102638244629,
"c": 15.856855392456055,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | TiPt3 | hard_negative | false | null | 0 | 0 | -0.927555 | true | [
"metallic"
] | null |
mp-569916 | [
"Al",
"Pt"
] | [
13,
13,
13,
13,
13,
13,
78,
78,
78,
78
] | 10 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.3339169919490814
],
[
0.6666666865348816,
0.3333333432674408,
0.6660829782485962
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0,
0,
0.7731990218162537
],
[
0,
0,
0.22680099308490753
],
[
... | {
"a": 4.1299896240234375,
"b": 4.1299896240234375,
"c": 11.131275177001953,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Al3Pt2 | hard_negative | false | null | 0 | 0.355864 | -0.746761 | true | [
"metallic"
] | null |
mp-570122 | [
"Cr",
"Te"
] | [
24,
24,
24,
52,
52,
52,
52
] | 7 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0.24408400058746338
],
[
0,
0,
0.7559159994125366
],
[
0.6666666865348816,
0.3333333432674408,
0.13479000329971313
],
[
0.6666666865348816,
0.3333333432674408,
0.6252840161323547
],
[
0.3333333432674408,
0... | {
"a": 4.028891086578369,
"b": 4.028891086578369,
"c": 12.641977310180664,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Cr3Te4 | hard_negative | false | null | 0 | 0.061871 | -0.381463 | true | [
"metallic"
] | null |
mp-570259 | [
"Mg",
"Cl"
] | [
12,
17,
17
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.22899247705936432
],
[
0.6666666865348816,
0.3333333432674408,
0.7710075378417969
]
] | {
"a": 3.644335985183716,
"b": 3.644335985183716,
"c": 5.95717191696167,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | MgCl2 | general_inorganic | false | null | 5.5713 | 0.000639 | -2.254811 | false | [
"halide"
] | null |
mp-570418 | [
"I",
"Yb"
] | [
70,
53,
53
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.7539768815040588
],
[
0.6666666865348816,
0.3333333432674408,
0.24602313339710236
]
] | {
"a": 4.082547187805176,
"b": 4.082547187805176,
"c": 7.642340183258057,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | YbI2 | general_inorganic | false | null | 4.007 | 0 | -1.285474 | false | [
"halide"
] | null |
mp-571096 | [
"Cl",
"Fe"
] | [
26,
17,
17
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7736611366271973
],
[
0.3333333432674408,
0.6666666865348816,
0.22633887827396393
]
] | {
"a": 3.5287632942199707,
"b": 3.5287632942199707,
"c": 6.114323139190674,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | FeCl2 | hard_negative | false | null | 0 | 0 | -1.147622 | true | [
"halide",
"metallic"
] | null |
mp-571122 | [
"Fe",
"I"
] | [
26,
53,
53
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.22715850174427032
],
[
0.6666666865348816,
0.3333333432674408,
0.7728415131568909
]
] | {
"a": 4.037565231323242,
"b": 4.037565231323242,
"c": 7.0406012535095215,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | FeI2 | hard_negative | false | null | 0 | 0 | -0.3532 | true | [
"halide",
"metallic"
] | null |
mp-614006 | [
"B",
"O"
] | [
5,
5,
5,
5,
8,
8
] | 6 | 2 | [
[
0,
0,
0.5862550139427185
],
[
0.6666666865348816,
0.3333333432674408,
0.025554999709129333
],
[
0,
0,
0.4137449860572815
],
[
0.3333333432674408,
0.6666666865348816,
0.9744449853897095
],
[
0.3333333432674408,
0.6666666865348816,
0.641086... | {
"a": 2.5715596675872803,
"b": 2.5715596675872803,
"c": 10.13160514831543,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | B2O | hard_negative | false | null | 0 | 0.924585 | -0.711014 | true | [
"oxide",
"metallic"
] | null |
mp-617 | [
"O",
"Pt"
] | [
78,
8,
8
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7758997678756714
],
[
0.3333333432674408,
0.6666666865348816,
0.2241002321243286
]
] | {
"a": 3.134532928466797,
"b": 3.134532928466797,
"c": 4.167448043823242,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | PtO2 | general_inorganic | false | null | 1.6099 | 0.055777 | -0.870826 | false | [
"oxide"
] | null |
mp-622107 | [
"Cd",
"Ce"
] | [
58,
48,
48
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.05581599846482277
],
[
0.3333333432674408,
0.6666666865348816,
0.9441840052604675
]
] | {
"a": 5.595743656158447,
"b": 5.595743656158447,
"c": 3.086232900619507,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | CeCd2 | hard_negative | false | null | 0 | 0.430472 | 0.09889 | true | [
"metallic"
] | null |
mp-665 | [
"Se",
"Sn"
] | [
50,
34,
34
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7570988535881042
],
[
0.3333333432674408,
0.6666666865348816,
0.24290114641189575
]
] | {
"a": 3.8418991565704346,
"b": 3.8418991565704346,
"c": 6.485879898071289,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | SnSe2 | general_inorganic | false | null | 0.7018 | 0 | -0.423897 | false | null | null |
mp-680214 | [
"Se",
"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,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 45 | 2 | [
[
0,
0,
0.9002919793128967
],
[
0,
0,
0.8328189849853516
],
[
0,
0,
0.5682259798049927
],
[
0.6666666865348816,
0.3333333432674408,
0.9429489970207214
],
[
0.3333333432674408,
0.6666666865348816,
0.8528630137443542
],
[
0,
0,
... | {
"a": 4.2874956130981445,
"b": 4.2874956130981445,
"c": 88.64102935791016,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Bi8Se7 | hard_negative | false | null | 0 | 0.009683 | -0.327933 | true | [
"metallic"
] | null |
mp-685055 | [
"Cr",
"Te"
] | [
24,
52,
52
] | 3 | 2 | [
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.25212451815605164
],
[
0.6666666865348816,
0.3333333432674408,
0.747875452041626
]
] | {
"a": 3.8632595539093018,
"b": 3.8632595539093018,
"c": 6.1995530128479,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | CrTe2 | hard_negative | false | null | 0 | 0 | -0.476795 | true | [
"metallic"
] | null |
mp-685209 | [
"N",
"Sc"
] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,... | 73 | 2 | [
[
0,
0,
0.885828971862793
],
[
0.6666666865348816,
0.3333333432674408,
0.9102650284767151
],
[
0.3333333432674408,
0.6666666865348816,
0.9347299933433533
],
[
0,
0,
0.962444007396698
],
[
0.6666666865348816,
0.3333333432674408,
0.9863799810... | {
"a": 3.2202694416046143,
"b": 3.2202694416046143,
"c": 101.38623046875,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Sc39N34 | hard_negative | false | null | 0 | 0 | -1.953534 | true | [
"metallic"
] | null |
mp-694 | [
"V",
"Se"
] | [
23,
34,
34
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7587290406227112
],
[
0.3333333432674408,
0.6666666865348816,
0.24127094447612762
]
] | {
"a": 3.426309108734131,
"b": 3.426309108734131,
"c": 6.34970760345459,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | VSe2 | hard_negative | false | null | 0 | 0 | -0.833392 | true | [
"metallic"
] | null |
mp-6997 | [
"Sb",
"Te"
] | [
51,
51,
51,
51,
51,
51,
52,
52,
52
] | 9 | 2 | [
[
0,
0,
0.6495839953422546
],
[
0,
0,
0.35041600465774536
],
[
0.6666666865348816,
0.3333333432674408,
0.43376803398132324
],
[
0.3333333432674408,
0.6666666865348816,
0.8923013210296631
],
[
0.6666666865348816,
0.3333333432674408,
0.107698... | {
"a": 4.322397232055664,
"b": 4.322397232055664,
"c": 18.284177780151367,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Sb2Te | hard_negative | false | null | 0 | 0.016422 | -0.204102 | true | [
"metallic"
] | null |
mp-7088 | [
"C",
"Ta"
] | [
73,
73,
6
] | 3 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.2538990378379822
],
[
0.6666666865348816,
0.3333333432674408,
0.7461009621620178
],
[
0,
0,
0
]
] | {
"a": 3.1148898601531982,
"b": 3.1148898601531982,
"c": 4.939296245574951,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Ta2C | hard_negative | false | null | 0 | 0 | -0.679056 | true | [
"metallic"
] | null |
mp-7390 | [
"Ge",
"Sr"
] | [
38,
32,
32
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5950328707695007
],
[
0.3333333432674408,
0.6666666865348816,
0.4049670994281769
]
] | {
"a": 4.131909370422363,
"b": 4.131909370422363,
"c": 5.147883415222168,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | SrGe2 | hard_negative | false | null | 0 | 0 | -0.5581 | true | [
"metallic"
] | null |
mp-753890 | [
"H",
"Ni"
] | [
28,
28,
1
] | 3 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.26396000385284424
],
[
0.6666666865348816,
0.3333333432674408,
0.7360399961471558
],
[
0,
0,
0
]
] | {
"a": 2.5155608654022217,
"b": 2.5155608654022217,
"c": 4.1837077140808105,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Ni2H | hard_negative | false | null | 0 | 0.046298 | 0.03888 | true | [
"metallic"
] | null |
mp-7540 | [
"P",
"Cu"
] | [
29,
29,
29,
29,
29,
29,
15,
15
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.584944486618042
],
[
0.6666666865348816,
0.3333333432674408,
0.4150555431842804
],
[
0.3333333432674408,
0.6666666865348816,
0.935299277305603
],
[
0.6666666865348816,
0.3333333432674408,
0.06470070034265518
],... | {
"a": 4.022426605224609,
"b": 4.022426605224609,
"c": 7.1054511070251465,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Cu3P | hard_negative | false | null | 0 | 0.05943 | 0.000814 | true | [
"metallic"
] | null |
mp-755263 | [
"S",
"Cr"
] | [
24,
16,
16
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.2458856701850891
],
[
0.6666666865348816,
0.3333333432674408,
0.7541143298149109
]
] | {
"a": 3.3578271865844727,
"b": 3.3578271865844727,
"c": 5.443164825439453,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | CrS2 | hard_negative | false | null | 0 | 0 | -0.869188 | true | [
"sulfide",
"metallic"
] | null |
mp-762 | [
"S",
"Pt"
] | [
78,
16,
16
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7796640396118164
],
[
0.3333333432674408,
0.6666666865348816,
0.2203359454870224
]
] | {
"a": 3.5487422943115234,
"b": 3.5487422943115234,
"c": 5.597066402435303,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | PtS2 | general_inorganic | false | null | 1.5467 | 0 | -0.440055 | false | [
"sulfide"
] | null |
mp-7655 | [
"Si",
"Ba"
] | [
56,
14,
14
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5642358660697937
],
[
0.3333333432674408,
0.6666666865348816,
0.4357641637325287
]
] | {
"a": 4.06202507019043,
"b": 4.06202507019043,
"c": 5.4091081619262695,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | BaSi2 | hard_negative | false | null | 0 | 0.041882 | -0.271011 | true | [
"metallic"
] | null |
mp-7711 | [
"O",
"Ag"
] | [
47,
47,
8
] | 3 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.2873789966106415
],
[
0.3333333432674408,
0.6666666865348816,
0.7126209735870361
],
[
0,
0,
0
]
] | {
"a": 3.215467929840088,
"b": 3.215467929840088,
"c": 4.988546848297119,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Ag2O | hard_negative | false | null | 0 | 0.11929 | -0.196344 | true | [
"oxide",
"metallic"
] | null |
mp-7716 | [
"Sb",
"Te"
] | [
51,
51,
51,
51,
51,
51,
52,
52,
52,
52,
52,
52
] | 12 | 2 | [
[
0,
0,
0.13242626190185547
],
[
0,
0,
0.8675737380981445
],
[
0.3333333432674408,
0.6666666865348816,
0.2913857102394104
],
[
0.6666666865348816,
0.3333333432674408,
0.7086142897605896
],
[
0.3333333432674408,
0.6666666865348816,
0.5308679... | {
"a": 4.3119635581970215,
"b": 4.3119635581970215,
"c": 24.901817321777344,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | SbTe | hard_negative | false | null | 0 | 0.008739 | -0.313457 | true | [
"metallic"
] | null |
mp-782 | [
"Pd",
"Te"
] | [
52,
52,
46
] | 3 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.2610909044742584
],
[
0.6666666865348816,
0.3333333432674408,
0.7389090657234192
],
[
0,
0,
0
]
] | {
"a": 4.070087909698486,
"b": 4.070087909698486,
"c": 5.233084678649902,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Te2Pd | hard_negative | false | null | 0 | 0 | -0.34446 | true | [
"metallic"
] | null |
mp-7891 | [
"Mg",
"As"
] | [
12,
12,
12,
33,
33
] | 5 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.35725730657577515
],
[
0.3333333432674408,
0.6666666865348816,
0.6427426934242249
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7670390605926514
],
[
0.3333333432674408,
0.66666668653488... | {
"a": 4.260979175567627,
"b": 4.260979175567627,
"c": 6.738385200500488,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Mg3As2 | hard_negative | false | null | 0 | 0.031517 | -0.756038 | true | [
"metallic"
] | null |
mp-8134 | [
"O",
"U"
] | [
92,
8,
8,
8
] | 4 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.886925995349884
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.11307399719953537
]
] | {
"a": 3.8092658519744873,
"b": 3.8092658519744873,
"c": 4.152566909790039,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | UO3 | general_inorganic | false | null | 1.6383 | 0.113898 | -3.498281 | false | [
"oxide"
] | null |
mp-821313 | [
"O",
"Fe"
] | [
26,
8,
8
] | 3 | 2 | [
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.3001970052719116
],
[
0.6666666865348816,
0.3333333432674408,
0.6998029947280884
]
] | {
"a": 2.991379976272583,
"b": 2.991379976272583,
"c": 4.828090190887451,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | FeO2 | hard_negative | false | null | 0 | 0.274569 | -1.148007 | true | [
"oxide",
"metallic"
] | null |
mp-8372 | [
"Si",
"Ca"
] | [
20,
14,
14
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5843724012374878
],
[
0.3333333432674408,
0.6666666865348816,
0.4156275987625122
]
] | {
"a": 3.8843915462493896,
"b": 3.8843915462493896,
"c": 4.917725563049316,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | CaSi2 | hard_negative | false | null | 0 | 0.019487 | -0.407383 | true | [
"metallic"
] | null |
mp-849057 | [
"S",
"Fe"
] | [
26,
26,
16,
16
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.2647329866886139
],
[
0.6666666865348816,
0.3333333432674408,
0.7352669835090637
]
] | {
"a": 3.346003532409668,
"b": 3.346003532409668,
"c": 5.2991042137146,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | FeS | hard_negative | false | null | 0 | 0.269873 | -0.487568 | true | [
"sulfide",
"metallic"
] | null |
mp-8652 | [
"F",
"S"
] | [
16,
16,
16,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 21 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.9466265439987183
],
[
0.3333333432674408,
0.6666666865348816,
0.053373485803604126
],
[
0,
0,
0.5
],
[
0.241539865732193,
0.7584601640701294,
0.8559198975563049
],
[
0.241539865732193,
0.4830797314643... | {
"a": 8.104887008666992,
"b": 8.104887008666992,
"c": 4.6127519607543945,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | SF6 | general_inorganic | false | null | 5.9243 | 0.000268 | -1.853115 | false | [
"sulfide",
"halide"
] | null |
mp-9561 | [
"S",
"V"
] | [
23,
16,
16
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7606233358383179
],
[
0.3333333432674408,
0.6666666865348816,
0.23937666416168213
]
] | {
"a": 3.269665241241455,
"b": 3.269665241241455,
"c": 5.933071613311768,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | VS2 | hard_negative | false | null | 0 | 0.014419 | -1.186567 | true | [
"sulfide",
"metallic"
] | null |
mp-971787 | [
"V",
"Br"
] | [
23,
35,
35
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.22859643399715424
],
[
0.6666666865348816,
0.3333333432674408,
0.7714035511016846
]
] | {
"a": 3.8235559463500977,
"b": 3.8235559463500977,
"c": 6.412846088409424,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | VBr2 | general_inorganic | false | null | 1.1332 | 0 | -1.208907 | false | [
"halide"
] | null |
mp-973 | [
"N",
"U"
] | [
92,
92,
7,
7,
7
] | 5 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.24128463864326477
],
[
0.6666666865348816,
0.3333333432674408,
0.7587153315544128
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.6475822925567627
],
[
0.6666666865348816,
0.33333334326744... | {
"a": 3.7099802494049072,
"b": 3.7099802494049072,
"c": 5.741025447845459,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | U2N3 | hard_negative | false | null | 0 | 0.027162 | -1.719844 | true | [
"metallic"
] | null |
mp-985829 | [
"S",
"Hf"
] | [
72,
16,
16
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7639520764350891
],
[
0.3333333432674408,
0.6666666865348816,
0.23604795336723328
]
] | {
"a": 3.6396641731262207,
"b": 3.6396641731262207,
"c": 6.055562496185303,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | HfS2 | general_inorganic | false | null | 1.2237 | 0 | -1.806995 | false | [
"sulfide"
] | null |
mp-985831 | [
"Se",
"Hf"
] | [
72,
34,
34
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7584547996520996
],
[
0.3333333432674408,
0.6666666865348816,
0.24154521524906158
]
] | {
"a": 3.7663276195526123,
"b": 3.7663276195526123,
"c": 6.409835338592529,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | HfSe2 | general_inorganic | false | null | 0.5342 | 0 | -1.564946 | false | null | null |
mp-995122 | [
"S",
"Nb"
] | [
41,
16,
16
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.24651241302490234
],
[
0.6666666865348816,
0.3333333432674408,
0.7534875869750977
]
] | {
"a": 3.4031548500061035,
"b": 3.4031548500061035,
"c": 6.201999664306641,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | NbS2 | hard_negative | false | null | 0 | 0.043018 | -1.305523 | true | [
"sulfide",
"metallic"
] | null |
mp-995193 | [
"H",
"Si"
] | [
14,
14,
14,
14,
14,
14,
1,
1
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.534176766872406
],
[
0.6666666865348816,
0.3333333432674408,
0.4658232629299164
],
[
0.3333333432674408,
0.6666666865348816,
0.7377400398254395
],
[
0.6666666865348816,
0.3333333432674408,
0.26225996017456055
]... | {
"a": 3.8417253494262695,
"b": 3.8417253494262695,
"c": 11.636898040771484,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Si3H | general_inorganic | false | null | 0.8982 | 0.031472 | 0.028905 | false | null | null |
mp-1190750 | [
"H",
"Er"
] | [
68,
68,
68,
68,
68,
68,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 2 | [
[
0.6626081466674805,
0,
0.75
],
[
0.33739185333251953,
0.33739185333251953,
0.75
],
[
0,
0.6626081466674805,
0.75
],
[
0.6626081466674805,
0.6626081466674805,
0.25
],
[
0,
0.33739185333251953,
0.25
],
[
0.33739185333251953,
0,
... | {
"a": 6.215022563934326,
"b": 6.215022563934326,
"c": 6.49392557144165,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 165 | ErH3 | hard_negative | false | null | 0 | 0 | -0.72073 | true | [
"metallic"
] | null |
mp-1190843 | [
"H",
"Np"
] | [
93,
93,
93,
93,
93,
93,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 2 | [
[
0.6633750200271606,
0,
0.75
],
[
0.33662500977516174,
0.33662500977516174,
0.75
],
[
0,
0.6633750200271606,
0.75
],
[
0.6633750200271606,
0.6633750200271606,
0.25
],
[
0,
0.33662500977516174,
0.25
],
[
0.33662500977516174,
0,
... | {
"a": 6.347479343414307,
"b": 6.347479343414307,
"c": 6.622440814971924,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 165 | NpH3 | hard_negative | false | null | 0 | 0.024579 | -0.549395 | true | [
"metallic"
] | null |
mp-1191179 | [
"H",
"Tm"
] | [
69,
69,
69,
69,
69,
69,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 2 | [
[
0.6625886559486389,
0,
0.75
],
[
0.3374113440513611,
0.3374113440513611,
0.75
],
[
0,
0.6625886559486389,
0.75
],
[
0.6625886559486389,
0.6625886559486389,
0.25
],
[
0,
0.3374113440513611,
0.25
],
[
0.3374113440513611,
0,
... | {
"a": 6.172245502471924,
"b": 6.172245502471924,
"c": 6.450235843658447,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 165 | TmH3 | hard_negative | false | null | 0.0061 | 0 | -0.723427 | false | null | null |
mp-1191245 | [
"H",
"Lu"
] | [
71,
71,
71,
71,
71,
71,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 2 | [
[
0.6623873114585876,
0,
0.25
],
[
0.33761265873908997,
0.33761265873908997,
0.25
],
[
0,
0.6623873114585876,
0.25
],
[
0.6623873114585876,
0.6623873114585876,
0.75
],
[
0,
0.33761265873908997,
0.75
],
[
0.33761265873908997,
0,
... | {
"a": 6.094842433929443,
"b": 6.094842433929443,
"c": 6.377748012542725,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 165 | LuH3 | hard_negative | false | null | 0.0156 | 0 | -0.712564 | false | null | null |
mp-1191571 | [
"H",
"Dy"
] | [
66,
66,
66,
66,
66,
66,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 2 | [
[
0.662906289100647,
0,
0.25
],
[
0.337093710899353,
0.337093710899353,
0.25
],
[
0,
0.662906289100647,
0.25
],
[
0.662906289100647,
0.662906289100647,
0.75
],
[
0,
0.337093710899353,
0.75
],
[
0.337093710899353,
0,
0.75
]... | {
"a": 6.3107523918151855,
"b": 6.3107523918151855,
"c": 6.582430362701416,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 165 | DyH3 | hard_negative | false | null | 0.0048 | 0 | -0.723337 | false | null | null |
mp-1191653 | [
"Li",
"As"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
33,
33,
33,
33,
33,
33
] | 24 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.28730449080467224
],
[
0.6666666865348816,
0.3333333432674408,
0.7873044610023499
],
[
0.3333333432674408,
0.6666666865348816,
0.7126955389976501
],
[
0.3333333... | {
"a": 7.499014377593994,
"b": 7.499014377593994,
"c": 7.465136528015137,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 165 | Li3As | general_inorganic | true | 18 | 0.3694 | 0.043455 | -0.797777 | false | [
"li"
] | null |
mp-1191736 | [
"F",
"Y"
] | [
39,
39,
39,
39,
39,
39,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 2 | [
[
0.6545127630233765,
0,
0.75
],
[
0.34548723697662354,
0.34548723697662354,
0.75
],
[
0,
0.6545127630233765,
0.75
],
[
0.6545127630233765,
0.6545127630233765,
0.25
],
[
0,
0.34548723697662354,
0.25
],
[
0.34548723697662354,
0,
... | {
"a": 6.759336948394775,
"b": 6.759336948394775,
"c": 6.944320201873779,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 165 | YF3 | general_inorganic | false | null | 7.4289 | 0.026962 | -4.442072 | false | [
"halide"
] | null |
mp-1192065 | [
"H",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 2 | [
[
0.6630740165710449,
0,
0.75
],
[
0.3369259834289551,
0.3369259834289551,
0.75
],
[
0,
0.6630740165710449,
0.75
],
[
0.6630740165710449,
0.6630740165710449,
0.25
],
[
0,
0.3369259834289551,
0.25
],
[
0.3369259834289551,
0,
... | {
"a": 6.5393805503845215,
"b": 6.5393805503845215,
"c": 6.805784225463867,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 165 | SmH3 | hard_negative | false | null | 0.0037 | 0 | -0.68787 | false | null | null |
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