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-1210818 | [
"F",
"Lu"
] | [
71,
71,
71,
71,
71,
71,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 2 | [
[
0.3468483090400696,
0,
0.75
],
[
0.6531516909599304,
0,
0.25
],
[
0,
0.3468483090400696,
0.75
],
[
0,
0.6531516909599304,
0.25
],
[
0.6531516909599304,
0.6531516909599304,
0.75
],
[
0.3468483090400696,
0.3468483090400696,
... | {
"a": 6.575484275817871,
"b": 6.575484275817871,
"c": 6.761218547821045,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 165 | LuF3 | general_inorganic | false | null | 7.6899 | 0 | -4.449161 | false | [
"halide"
] | null |
mp-1212889 | [
"F",
"Dy"
] | [
66,
66,
66,
66,
66,
66,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 2 | [
[
0.34547004103660583,
0,
0.75
],
[
0.6545299887657166,
0,
0.25
],
[
0,
0.34547004103660583,
0.75
],
[
0,
0.6545299887657166,
0.25
],
[
0.6545299887657166,
0.6545299887657166,
0.75
],
[
0.34547004103660583,
0.34547004103660583,
... | {
"a": 6.736590385437012,
"b": 6.736590385437012,
"c": 6.935293197631836,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 165 | DyF3 | general_inorganic | false | null | 7.8654 | 0.025541 | -4.474081 | false | [
"halide"
] | null |
mp-14012 | [
"P",
"Cu"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
15,
15,
15,
15,
15,
15
] | 24 | 2 | [
[
0.375000923871994,
0.06470712274312973,
0.0760311409831047
],
[
0.9352928996086121,
0.3102938234806061,
0.0760311409831047
],
[
0.6897062063217163,
0.6249990463256836,
0.0760311409831047
],
[
0.3102938234806061,
0.9352928996086121,
0.4239688515663147
]... | {
"a": 6.908648490905762,
"b": 6.908648490905762,
"c": 7.129307270050049,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 165 | Cu3P | hard_negative | false | null | 0 | 0.026024 | -0.032592 | true | [
"metallic"
] | null |
mp-1557 | [
"Mg",
"Au"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
79,
79,
79,
79,
79,
79
] | 24 | 2 | [
[
0.9453971982002258,
0.6329951286315918,
0.5783204436302185
],
[
0.3670049011707306,
0.3124021291732788,
0.5783204436302185
],
[
0.6875978708267212,
0.05460277944803238,
0.5783204436302185
],
[
0.3124021291732788,
0.3670049011707306,
0.9216795563697815
... | {
"a": 7.981895446777344,
"b": 7.981895446777344,
"c": 8.435050964355469,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 165 | Mg3Au | hard_negative | false | null | 0 | 0.000438 | -0.392172 | true | [
"metallic"
] | null |
mp-23706 | [
"H",
"Y"
] | [
39,
39,
39,
39,
39,
39,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 2 | [
[
0.6625816822052002,
0.6625816822052002,
0.75
],
[
0,
0.3374183177947998,
0.75
],
[
0.3374183177947998,
0,
0.75
],
[
0.3374183177947998,
0.3374183177947998,
0.25
],
[
0,
0.6625816822052002,
0.25
],
[
0.6625816822052002,
0,
... | {
"a": 6.3212714195251465,
"b": 6.3212714195251465,
"c": 6.592708587646484,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 165 | YH3 | hard_negative | false | null | 0.0043 | 0.000211 | -0.71522 | false | null | null |
mp-254 | [
"F",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 2 | [
[
0.3437148630619049,
0.3437148630619049,
0.75
],
[
0,
0.6562851667404175,
0.75
],
[
0.6562851667404175,
0,
0.75
],
[
0.6562851667404175,
0.6562851667404175,
0.25
],
[
0,
0.3437148630619049,
0.25
],
[
0.3437148630619049,
0,
... | {
"a": 7.002723693847656,
"b": 7.002723693847656,
"c": 7.207675457000732,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 165 | NdF3 | general_inorganic | false | null | 7.6164 | 0 | -4.452366 | false | [
"halide"
] | null |
mp-2651 | [
"F",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 2 | [
[
0.6567195057868958,
0.6567195057868958,
0.75
],
[
0,
0.34328052401542664,
0.75
],
[
0.34328052401542664,
0,
0.75
],
[
0.34328052401542664,
0.34328052401542664,
0.25
],
[
0,
0.6567195057868958,
0.25
],
[
0.6567195057868958,
0,
... | {
"a": 7.064022064208984,
"b": 7.064022064208984,
"c": 7.267534255981445,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 165 | PrF3 | general_inorganic | false | null | 7.5968 | 0 | -4.436969 | false | [
"halide"
] | null |
mp-2750540 | [
"Li",
"Te"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 48 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.42010968923568726
],
[
0.6666666865348816,
0.3333333432674408,
0.07989031076431274
],
[
0.6666666865348816,
0.3333333432674408,
0.5798903107643127
],
[
0.3333333432674408,
0.6666666865348816,
0.9201096892356873
... | {
"a": 8.77694320678711,
"b": 8.77694320678711,
"c": 21.461055755615234,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 165 | LiTe3 | general_inorganic | true | 12 | 0.5096 | 0.004932 | -0.449921 | false | [
"li"
] | null |
mp-28478 | [
"Na",
"Te"
] | [
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 48 | 2 | [
[
0,
0,
0.1236804872751236
],
[
0,
0,
0.3763194978237152
],
[
0,
0,
0.8763195276260376
],
[
0,
0,
0.6236804723739624
],
[
0.3333333432674408,
0.6666666865348816,
0.9591512680053711
],
[
0.6666666865348816,
0.3333333432674408,
... | {
"a": 9.08973217010498,
"b": 9.08973217010498,
"c": 22.1237735748291,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 165 | NaTe3 | general_inorganic | false | null | 0.5092 | 0 | -0.476065 | false | null | null |
mp-505686 | [
"H",
"Gd"
] | [
64,
64,
64,
64,
64,
64,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 2 | [
[
0.33644476532936096,
0,
0.25
],
[
0,
0.33644476532936096,
0.25
],
[
0.6635552048683167,
0.6635552048683167,
0.25
],
[
0.6635552048683167,
0,
0.75
],
[
0,
0.6635552048683167,
0.75
],
[
0.33644476532936096,
0.33644476532936096,
... | {
"a": 6.43080997467041,
"b": 6.43080997467041,
"c": 6.69282341003418,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 165 | GdH3 | hard_negative | false | null | 0 | 0 | -0.674504 | true | [
"metallic"
] | null |
mp-510560 | [
"F",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 2 | [
[
0.6598371863365173,
0,
0.25
],
[
0,
0.6598371863365173,
0.25
],
[
0.34016281366348267,
0.34016281366348267,
0.25
],
[
0.34016281366348267,
0,
0.75
],
[
0,
0.34016281366348267,
0.75
],
[
0.6598371863365173,
0.6598371863365173,
... | {
"a": 7.08497428894043,
"b": 7.08497428894043,
"c": 7.239719390869141,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 165 | CeF3 | hard_negative | false | null | 0 | 0 | -4.305516 | true | [
"halide",
"metallic"
] | null |
mp-632656 | [
"H",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 2 | [
[
0.6627086400985718,
0,
0.25
],
[
0.3372913897037506,
0.3372913897037506,
0.25
],
[
0,
0.6627086400985718,
0.25
],
[
0.6627086400985718,
0.6627086400985718,
0.75
],
[
0,
0.3372913897037506,
0.75
],
[
0.3372913897037506,
0,
... | {
"a": 6.264366626739502,
"b": 6.264366626739502,
"c": 6.538592338562012,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 165 | HoH3 | hard_negative | false | null | 0 | 0 | -0.722256 | true | [
"metallic"
] | null |
mp-7634 | [
"Cu",
"As"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
33,
33,
33,
33,
33,
33
] | 24 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.15970399975776672
],
[
0.6666666865348816,
0.3333333432674408,
0.3402960002422333
],
[
0.6666666865348816,
0.3333333432674408,
0.8402959704399109
],
[
0.3333333... | {
"a": 7.031181812286377,
"b": 7.031181812286377,
"c": 7.572957992553711,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 165 | Cu3As | hard_negative | false | null | 0 | 0.068056 | 0.068056 | true | [
"metallic"
] | null |
mp-905 | [
"F",
"La"
] | [
57,
57,
57,
57,
57,
57,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 2 | [
[
0.34180188179016113,
0.34180188179016113,
0.75
],
[
0,
0.6581981182098389,
0.75
],
[
0.6581981182098389,
0,
0.75
],
[
0.6581981182098389,
0.6581981182098389,
0.25
],
[
0,
0.34180188179016113,
0.25
],
[
0.34180188179016113,
0,
... | {
"a": 7.167200565338135,
"b": 7.167200565338135,
"c": 7.331755638122559,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 165 | LaF3 | general_inorganic | false | null | 6.0429 | 0 | -4.508268 | false | [
"halide"
] | null |
mp-976578 | [
"H",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 2 | [
[
0.6631906032562256,
0,
0.25
],
[
0,
0.6631906032562256,
0.25
],
[
0.3368094265460968,
0.3368094265460968,
0.25
],
[
0.6631906032562256,
0.6631906032562256,
0.75
],
[
0,
0.3368094265460968,
0.75
],
[
0.3368094265460968,
0,
... | {
"a": 6.670835971832275,
"b": 6.670835971832275,
"c": 6.9323954582214355,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 165 | NdH3 | hard_negative | false | null | 0 | 0 | -0.665591 | true | [
"metallic"
] | null |
mp-982384 | [
"H",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 2 | [
[
0,
0.6628110408782959,
0.75
],
[
0.3371889591217041,
0.3371889591217041,
0.75
],
[
0.6628110408782959,
0,
0.75
],
[
0.6628110408782959,
0.6628110408782959,
0.25
],
[
0,
0.3371889591217041,
0.25
],
[
0.3371889591217041,
0,
... | {
"a": 6.3583221435546875,
"b": 6.3583221435546875,
"c": 6.630566596984863,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 165 | TbH3 | hard_negative | false | null | 0 | 0 | -0.722232 | true | [
"metallic"
] | null |
mp-1008776 | [
"C",
"Sr"
] | [
38,
38,
38,
6,
6,
6,
6,
6,
6
] | 9 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.2582246661186218
],
[
0.3333333432674408,
0.666666686534881... | {
"a": 5.034651279449463,
"b": 5.034651279449463,
"c": 6.919987201690674,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | SrC2 | general_inorganic | false | null | 1.7742 | 0.201502 | 0.07418 | false | null | null |
mp-1009653 | [
"C",
"Ca"
] | [
20,
20,
20,
6,
6,
6,
6,
6,
6
] | 9 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.26486867666244507
],
[
0.3333333432674408,
0.66666668653488... | {
"a": 4.866209983825684,
"b": 4.866209983825684,
"c": 6.450611591339111,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | CaC2 | general_inorganic | false | null | 1.7072 | 0.205214 | 0.067184 | false | null | null |
mp-1013526 | [
"S",
"V"
] | [
23,
23,
23,
16,
16,
16,
16,
16,
16
] | 9 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0,
0,
0.7439066171646118
],
[
0.3333333432674408,
0.6666666865348816,
0.922760009765625
],
[
... | {
"a": 3.268549919128418,
"b": 3.268549919128418,
"c": 18.424026489257812,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | VS2 | hard_negative | false | null | 0 | 0.017861 | -1.183125 | true | [
"sulfide",
"metallic"
] | null |
mp-1014995 | [
"N",
"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,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
... | 108 | 2 | [
[
0.5613956451416016,
0.8948283195495605,
0.56242436170578
],
[
0.10517166554927826,
0.666567325592041,
0.56242436170578
],
[
0.333432674407959,
0.43860432505607605,
0.56242436170578
],
[
0.5613956451416016,
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],
[
... | {
"a": 14.78955078125,
"b": 14.78955078125,
"c": 16.009857177734375,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | CrN2 | hard_negative | false | null | 0 | 0.368357 | -0.131101 | true | [
"metallic"
] | null |
mp-1018275 | [
"P",
"Ga"
] | [
31,
31,
31,
31,
31,
31,
15,
15,
15,
15,
15,
15
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.1020386666059494
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[
0.3333333432674408,
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[
0,
0,
0.435371994972229
],
[
0,
0,
0.564628005027771
],
[
0.6666666865348816,
0.3333333432674408,
0.7687053084... | {
"a": 3.886030435562134,
"b": 3.886030435562134,
"c": 19.292430877685547,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | GaP | general_inorganic | false | null | 0.8334 | 0.1342 | -0.374716 | false | null | null |
mp-1024 | [
"Ca",
"Ge"
] | [
20,
20,
20,
20,
20,
20,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 18 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25257134437561035
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[
0,
0,
0.08076199889183044
],
[
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],
[
0.6666666865348816,
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0.41409534215927124
],
[
0,
0,
0.91923... | {
"a": 4.049275875091553,
"b": 4.049275875091553,
"c": 30.463411331176758,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | CaGe2 | hard_negative | false | null | 0 | 0.001824 | -0.553616 | true | [
"metallic"
] | null |
mp-10264 | [
"Ni",
"Te"
] | [
28,
28,
28,
28,
28,
28,
52,
52,
52,
52,
52,
52
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.7979502081871033
],
[
0,
0,
0.8687164187431335
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[
0,
0,
0.13128356635570526
],
[
0.6666666865348816,
0.3333333432674408,
0.20204977691173553
],
[
0.6666666865348816,
0.3333333432674408,
0.464616... | {
"a": 3.8603274822235107,
"b": 3.8603274822235107,
"c": 20.058435440063477,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | NiTe | hard_negative | false | null | 0 | 0 | -0.190416 | true | [
"metallic"
] | null |
mp-1038779 | [
"Mg",
"Al"
] | [
12,
12,
12,
13,
13,
13
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
1,
0.5
],
[
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],
[
0,
0,
0
],
[
0.6666666865348816,
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],
[
0.33333334... | {
"a": 2.98941969871521,
"b": 2.98941969871521,
"c": 15.014123916625977,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | MgAl | hard_negative | false | null | 0 | 0.07535 | 0.065145 | true | [
"metallic"
] | null |
mp-1038887 | [
"Mg",
"Ce"
] | [
58,
58,
58,
12,
12,
12
] | 6 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
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],
[
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],
[
1,
1,
0.5
],
[
0.66666668... | {
"a": 3.0677967071533203,
"b": 3.0677967071533203,
"c": 18.135557174682617,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | CeMg | hard_negative | false | null | 0 | 0.048885 | 0.012493 | true | [
"metallic"
] | null |
mp-1038972 | [
"Mg",
"Cd"
] | [
12,
12,
12,
48,
48,
48
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
1,
0.5
],
[
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],
[
0,
0,
0
],
[
0.6666666865348816,
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0.3333333432674408
],
[
0.33333334... | {
"a": 3.2249412536621094,
"b": 3.2249412536621094,
"c": 14.451300621032715,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | MgCd | hard_negative | false | null | 0 | 0.063498 | -0.031134 | true | [
"metallic"
] | null |
mp-1039275 | [
"Ca",
"Zn"
] | [
20,
20,
20,
30,
30,
30
] | 6 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
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],
[
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],
[
1,
1,
0.5
],
[
0.66666668... | {
"a": 4.899964332580566,
"b": 4.899964332580566,
"c": 7.984124183654785,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | CaZn | hard_negative | false | null | 0 | 0.139067 | -0.108428 | true | [
"metallic"
] | null |
mp-1039305 | [
"Mg",
"Bi"
] | [
12,
12,
12,
83,
83,
83
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
1,
0.5
],
[
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[
0,
0,
0
],
[
0.6666666865348816,
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],
[
0.33333334... | {
"a": 3.915008068084717,
"b": 3.915008068084717,
"c": 12.730812072753906,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | MgBi | hard_negative | false | null | 0 | 0.071179 | -0.077709 | true | [
"metallic"
] | null |
mp-1039368 | [
"Mg",
"Ca"
] | [
20,
20,
20,
12,
12,
12
] | 6 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
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],
[
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],
[
1,
1,
0.5
],
[
0.66666668... | {
"a": 3.6574978828430176,
"b": 3.6574978828430176,
"c": 16.95867919921875,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | CaMg | hard_negative | false | null | 0 | 0.134366 | 0.046242 | true | [
"metallic"
] | null |
mp-1039529 | [
"Mg",
"Ca"
] | [
20,
20,
20,
20,
20,
20,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 18 | 2 | [
[
0,
0,
0.1244719997048378
],
[
0.6666666865348816,
0.3333333432674408,
0.2088613361120224
],
[
0.6666666865348816,
0.3333333432674408,
0.457805335521698
],
[
0.3333333432674408,
0.6666666865348816,
0.542194664478302
],
[
0.3333333432674408,
0.... | {
"a": 6.132416248321533,
"b": 6.132416248321533,
"c": 15.705574035644531,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | CaMg2 | hard_negative | false | null | 0 | 0.00708 | -0.110418 | true | [
"metallic"
] | null |
mp-1040468 | [
"H",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
1,
1,
1,
1,
1,
1
] | 24 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.9207733869552612
],
[
0.6666666865348816,
0.3333333432674408,
0.7458932995796204
],
[
0.6666666865348816,
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0.9880940914154053
],
[
0.6666666865348816,
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0.6785725951194763
]... | {
"a": 3.8400940895080566,
"b": 3.8400940895080566,
"c": 35.15708541870117,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Si3H | general_inorganic | false | null | 0.9014 | 0.031947 | 0.029379 | false | null | null |
mp-1051 | [
"Ni",
"Er"
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 36 | 2 | [
[
0,
0,
0.8611931204795837
],
[
0.3333333432674408,
0.6666666865348816,
0.8054735064506531
],
[
0,
0,
0
],
[
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0.19452647864818573
],
[
0,
0,
0.13880684971809387
],
[
0.6666666865348816,
0.3... | {
"a": 4.892022609710693,
"b": 4.892022609710693,
"c": 23.92563819885254,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | ErNi3 | hard_negative | false | null | 0 | 0 | -0.436456 | true | [
"metallic"
] | null |
mp-1058315 | [
"P",
"K"
] | [
19,
19,
19,
15,
15,
15
] | 6 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
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],
[
0.3333333432674408,
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],
[
1,
1,
0.5
],
[
0.66666668... | {
"a": 4.697877407073975,
"b": 4.697877407073975,
"c": 11.916357040405273,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | KP | hard_negative | false | null | 0 | 1.008041 | 0.471454 | true | [
"metallic"
] | null |
mp-1060787 | [
"P",
"Rb"
] | [
37,
37,
37,
15,
15,
15
] | 6 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
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0.6666666865348816
],
[
0.3333333432674408,
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],
[
1,
1,
0.5
],
[
0.66666668... | {
"a": 4.8878493309021,
"b": 4.8878493309021,
"c": 12.59379768371582,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | RbP | hard_negative | false | null | 0 | 0.988017 | 0.62862 | true | [
"metallic"
] | null |
mp-1061635 | [
"Mg",
"Nb"
] | [
12,
12,
12,
41,
41,
41,
41,
41,
41
] | 9 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
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],
[
0,
0,
0.22214500606060028
],
[
0.6666666865348816,
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],
... | {
"a": 2.918104410171509,
"b": 2.918104410171509,
"c": 23.374008178710938,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | MgNb2 | hard_negative | false | null | 0 | 0.299505 | 0.299505 | true | [
"metallic"
] | null |
mp-1061732 | [
"Mg",
"Zr"
] | [
12,
12,
12,
40,
40,
40,
40,
40,
40
] | 9 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
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],
[
0.3333333432674408,
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],
[
0,
0,
0.21942676603794098
],
[
0.6666666865348816,
0.3333333432674408,
0.11390656232833862
],
... | {
"a": 3.2330479621887207,
"b": 3.2330479621887207,
"c": 23.329540252685547,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | MgZr2 | hard_negative | false | null | 0 | 0.04072 | 0.04072 | true | [
"metallic"
] | null |
mp-1062939 | [
"O",
"Co"
] | [
27,
27,
27,
8,
8,
8,
8,
8,
8
] | 9 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.6666666865348816,
0.3333333432674408,
0.9364727735519409
],
[
0.6666666865348816,
0.333333343267440... | {
"a": 2.77888822555542,
"b": 2.77888822555542,
"c": 14.76602840423584,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | CoO2 | hard_negative | false | null | 0 | 0.106501 | -0.965932 | true | [
"oxide",
"metallic"
] | null |
mp-1068510 | [
"In",
"Te"
] | [
49,
49,
49,
49,
49,
49,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 15 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.26595866680145264
],
[
0.3333333432674408,
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0.06737466901540756
],
[
0,
0,
0.599291980266571
],
[
0,
0,
0.40070798993110657
],
[
0.6666666865348816,
0.3333333432674408,
0.932625... | {
"a": 4.3481974601745605,
"b": 4.3481974601745605,
"c": 29.3670711517334,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | In2Te3 | hard_negative | false | null | 0 | 0.067279 | -0.37932 | true | [
"metallic"
] | null |
mp-1070116 | [
"Ga",
"Te"
] | [
31,
31,
31,
31,
31,
31,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 15 | 2 | [
[
0.6666666865348816,
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],
[
0,
0,
0.19091099500656128
],
[
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],
[
0.6666666865348816,
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],
[
0,
0,
0.809089... | {
"a": 4.377079963684082,
"b": 4.377079963684082,
"c": 24.80129623413086,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Ga2Te3 | hard_negative | false | null | 0 | 0.335096 | -0.06714 | true | [
"metallic"
] | null |
mp-1072880 | [
"Fe",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
26,
26,
26,
26,
26,
26
] | 18 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
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],
[
0.6666666865348816,
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],
[
0,
0,
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],
[
0.6666666865348816,
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],
... | {
"a": 5.241919994354248,
"b": 5.241919994354248,
"c": 20.096410751342773,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Nd2Fe | hard_negative | false | null | 0 | 0.357709 | 0.357709 | true | [
"metallic"
] | null |
mp-1073456 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 18 | 2 | [
[
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],
[
0,
0,
0.08226700127124786
],
[
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],
[
0.6666666865348816,
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],
[
0,
0,
0.91773... | {
"a": 3.749069929122925,
"b": 3.749069929122925,
"c": 28.496061325073242,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | MgSi2 | hard_negative | false | null | 0 | 0.185141 | 0.130842 | true | [
"metallic"
] | null |
mp-1073501 | [
"Mg",
"Si"
] | [
12,
12,
12,
14,
14,
14,
14,
14,
14
] | 9 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
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],
[
1,
1,
0.5
],
[
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],
[
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],
[
0,
0,
0.2970690131187439
],
... | {
"a": 3.755242109298706,
"b": 3.755242109298706,
"c": 14.24557113647461,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | MgSi2 | hard_negative | false | null | 0 | 0.141968 | 0.087668 | true | [
"metallic"
] | null |
mp-1077925 | [
"Na",
"Sn"
] | [
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
50,
50,
50,
50,
50,
50
] | 21 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
0.3333333432674408,
0.6666666865348816,
0.31215953826904297
],
[
0.3333333432674408,
0.6666666865348816,
0.02117379754781723
],
[
0.6666666865348816,
0.3333333432674408,
0.12082599103450775
... | {
"a": 5.403219699859619,
"b": 5.403219699859619,
"c": 22.23804473876953,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Na5Sn2 | hard_negative | false | null | 0 | 0 | -0.240697 | true | [
"metallic"
] | null |
mp-1078164 | [
"Sc",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
56,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21
] | 21 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.09135166555643082
],
[
0.3333333432674408,
0.6666666865348816,
0.24198167026042938
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0,
0,
0.424685001373291
],
... | {
"a": 5.937442302703857,
"b": 5.937442302703857,
"c": 24.848466873168945,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Ba3Sc4 | hard_negative | false | null | 0 | 0.411201 | 0.411201 | true | [
"metallic"
] | null |
mp-1079888 | [
"Ti",
"Se"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 24 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
0.6666666865348816,
0.3333333432674408,
0.24770233035087585
],
[
0,
0,
0.08563099801540375
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
... | {
"a": 3.589694023132324,
"b": 3.589694023132324,
"c": 38.58759689331055,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | TiSe | hard_negative | false | null | 0 | 0.178417 | -1.184726 | true | [
"metallic"
] | null |
mp-1080111 | [
"B",
"Mo"
] | [
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
42,
42,
42,
42,
42,
42
] | 24 | 2 | [
[
0.0015985366189852357,
0.3333333432674408,
0.3333333432674408
],
[
0,
0.334931880235672,
0
],
[
0.6650681495666504,
0.6650681495666504,
0
],
[
0,
0.6650681495666504,
0
],
[
0.334931880235672,
0.334931880235672,
0
],
[
0.3317348062... | {
"a": 5.2059736251831055,
"b": 5.2059736251831055,
"c": 9.359146118164062,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | B3Mo | hard_negative | false | null | 0 | 0.002545 | -0.333936 | true | [
"metallic"
] | null |
mp-1080274 | [
"Se",
"Ce"
] | [
58,
58,
58,
34,
34,
34,
34,
34,
34
] | 9 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
1,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5305983424186707
],
[
0.3333333432674408,
0.6666666865348... | {
"a": 4.269632339477539,
"b": 4.269632339477539,
"c": 47.356285095214844,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | CeSe2 | general_inorganic | false | null | 1.1492 | 0.085811 | -1.853317 | false | null | null |
mp-1080304 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 54 | 2 | [
[
0.8738047480583191,
0.7476094961166382,
0.9231099486351013
],
[
0.2071380913257599,
0.7928619384765625,
0.5897766351699829
],
[
0.9190571308135986,
0.4595285654067993,
0.2564432621002197
],
[
0.7928619384765625,
0.5857238173484802,
0.4102233946323395
]... | {
"a": 24.104251861572266,
"b": 24.104251861572266,
"c": 8.529165267944336,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | CeSe2 | general_inorganic | false | null | 0.8539 | 0.568347 | -1.370781 | false | null | null |
mp-1080313 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 18 | 2 | [
[
0,
0,
0.08360700309276581
],
[
0.6666666865348816,
0.3333333432674408,
0.249726340174675
],
[
0.6666666865348816,
0.3333333432674408,
0.4169403314590454
],
[
0.3333333432674408,
0.6666666865348816,
0.5830596685409546
],
[
0.3333333432674408,
... | {
"a": 4.300088405609131,
"b": 4.300088405609131,
"c": 36.00935745239258,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | CeSe2 | general_inorganic | false | null | 0.9877 | 0.086735 | -1.852393 | false | null | null |
mp-1080863 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 108 | 2 | [
[
0.5615906715393066,
0.6663541197776794,
0.5628394484519958
],
[
0.1047634482383728,
0.43840932846069336,
0.5628394484519958
],
[
0.33364588022232056,
0.8952365517616272,
0.5628394484519958
],
[
0.5615906715393066,
0.8952365517616272,
0.5628394484519958
... | {
"a": 22.994020462036133,
"b": 22.994020462036133,
"c": 25.085195541381836,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | CeSe2 | general_inorganic | false | null | 1.0034 | 0.543662 | -1.395466 | false | null | null |
mp-1094129 | [
"Li",
"O"
] | [
3,
3,
3,
8,
8,
8,
8,
8,
8
] | 9 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
1,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0,
0,
0.2765539884567261
],
[
0.6666666865348816,
0.3333333432674408,
0.05677933245897293
],
... | {
"a": 3.169921875,
"b": 3.169921875,
"c": 9.961256980895996,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | LiO2 | hard_negative | true | 3 | 0.074 | 0.591488 | -0.534496 | false | [
"li",
"oxide"
] | null |
mp-1094181 | [
"Mg",
"Hf"
] | [
72,
72,
72,
12,
12,
12
] | 6 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
1,
0.5
],
[
0.66666668... | {
"a": 3.046797752380371,
"b": 3.046797752380371,
"c": 16.43734359741211,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | HfMg | hard_negative | false | null | 0 | 0.146669 | 0.146669 | true | [
"metallic"
] | null |
mp-1094247 | [
"Mg",
"Sn"
] | [
12,
12,
12,
50,
50,
50
] | 6 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0.3333333432674408,
0.666666686534881... | {
"a": 3.5107905864715576,
"b": 3.5107905864715576,
"c": 13.432721138000488,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | MgSn | hard_negative | false | null | 0 | 0.030929 | -0.094395 | true | [
"metallic"
] | null |
mp-1094310 | [
"Mg",
"Sr"
] | [
38,
38,
38,
38,
38,
38,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 18 | 2 | [
[
0,
0,
0.12473700195550919
],
[
0.6666666865348816,
0.3333333432674408,
0.208596333861351
],
[
0.6666666865348816,
0.3333333432674408,
0.4580703377723694
],
[
0.3333333432674408,
0.6666666865348816,
0.5419296622276306
],
[
0.3333333432674408,
... | {
"a": 6.358297824859619,
"b": 6.358297824859619,
"c": 16.13239097595215,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | SrMg2 | hard_negative | false | null | 0 | 0.004514 | -0.085647 | true | [
"metallic"
] | null |
mp-1094318 | [
"Mg",
"Sr"
] | [
38,
38,
38,
12,
12,
12
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
1,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.33333334... | {
"a": 4.083613872528076,
"b": 4.083613872528076,
"c": 16.56724739074707,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | SrMg | hard_negative | false | null | 0 | 0.206277 | 0.138656 | true | [
"metallic"
] | null |
mp-1094363 | [
"Mg",
"Y"
] | [
39,
39,
39,
12,
12,
12
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
1,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.33333334... | {
"a": 3.466855764389038,
"b": 3.466855764389038,
"c": 16.62704086303711,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | YMg | hard_negative | false | null | 0 | 0.145751 | 0.071374 | true | [
"metallic"
] | null |
mp-1094418 | [
"Mg",
"Y"
] | [
39,
39,
39,
39,
39,
39,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 18 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.545082688331604
],
[
0.3333333432674408,
0.6666666865348816,
0.7882506847381592
],
[
0,
0,
0.8784160017967224
],
[
0,
0,
0.12158399820327759
],
[
0.6666666865348816,
0.3333333432674408,
0.21174933... | {
"a": 6.043277740478516,
"b": 6.043277740478516,
"c": 14.77487564086914,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | YMg2 | hard_negative | false | null | 0 | 0.010634 | -0.05249 | true | [
"metallic"
] | null |
mp-1094477 | [
"Mg",
"Zn"
] | [
12,
12,
12,
30,
30,
30
] | 6 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
1,
0.5
],
[
0.66666668... | {
"a": 3.1652097702026367,
"b": 3.1652097702026367,
"c": 13.228927612304688,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | MgZn | hard_negative | false | null | 0 | 0.11176 | 0.005506 | true | [
"metallic"
] | null |
mp-1094479 | [
"Mg",
"Zr"
] | [
12,
12,
12,
40,
40,
40
] | 6 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
1,
0.5
],
[
0.66666668... | {
"a": 3.0658137798309326,
"b": 3.0658137798309326,
"c": 16.585159301757812,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | MgZr | hard_negative | false | null | 0 | 0.071739 | 0.071739 | true | [
"metallic"
] | null |
mp-1094571 | [
"Mg",
"Sb"
] | [
12,
12,
12,
51,
51,
51
] | 6 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
1,
0.5
],
[
0.66666668... | {
"a": 3.8390755653381348,
"b": 3.8390755653381348,
"c": 12.054940223693848,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | MgSb | hard_negative | false | null | 0 | 0.088266 | -0.268511 | true | [
"metallic"
] | null |
mp-1094578 | [
"Li",
"Mg"
] | [
3,
3,
3,
12,
12,
12
] | 6 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
1,
0.5
],
[
0.66666668... | {
"a": 3.0915019512176514,
"b": 3.0915019512176514,
"c": 15.243156433105469,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | LiMg | hard_negative | true | 3 | 0 | 0.029402 | -0.022811 | true | [
"li",
"metallic"
] | null |
mp-1094617 | [
"Mg",
"Ga"
] | [
12,
12,
12,
31,
31,
31
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
1,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.33333334... | {
"a": 3.15071177482605,
"b": 3.15071177482605,
"c": 13.349428176879883,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | MgGa | hard_negative | false | null | 0 | 0.061826 | -0.071398 | true | [
"metallic"
] | null |
mp-1095461 | [
"Co",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
60,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 36 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.19392232596874237
],
[
0,
0,
0.13941100239753723
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.527255654335022
],
[
0.6666666865348816,
0.3333333432674408,
0.472744345664978
],
[... | {
"a": 5.084428310394287,
"b": 5.084428310394287,
"c": 24.810270309448242,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | NdCo3 | hard_negative | false | null | 0 | 0.016893 | -0.001818 | true | [
"metallic"
] | null |
mp-1095497 | [
"Y",
"Ir"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 36 | 2 | [
[
0,
0,
0.8608222007751465
],
[
0.3333333432674408,
0.6666666865348816,
0.8058444857597351
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.1941555291414261
],
[
0,
0,
0.1391778141260147
],
[
0.6666666865348816,
0.333... | {
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mp-1095561 | [
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mp-1095562 | [
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mp-1095619 | [
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mp-1100319 | [
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mp-1101053 | [
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mp-1101819 | [
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mp-1101882 | [
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mp-1101900 | [
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mp-1101986 | [
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mp-1102049 | [
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mp-1102054 | [
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mp-1102065 | [
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} | 166 | HoAl3 | hard_negative | false | null | 0 | 0.005573 | -0.465663 | true | [
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mp-1102078 | [
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mp-1102167 | [
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} | 166 | CaNi3 | hard_negative | false | null | 0 | 0.000027 | -0.158728 | true | [
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mp-1102187 | [
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mp-1102252 | [
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} | 166 | TmCo3 | hard_negative | false | null | 0 | 0.047106 | -0.140127 | true | [
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mp-1102392 | [
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mp-1102437 | [
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} | 166 | ThCo3 | hard_negative | false | null | 0 | 0.026515 | -0.093481 | true | [
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] | null |
mp-1102445 | [
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} | 166 | PrNi3 | hard_negative | false | null | 0 | 0 | -0.283741 | true | [
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] | null |
mp-1102468 | [
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} | 166 | UCo3 | hard_negative | false | null | 0 | 0.021164 | -0.060599 | true | [
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mp-1102684 | [
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} | 166 | TmNi3 | hard_negative | false | null | 0 | 0 | -0.446105 | true | [
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mp-1102848 | [
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} | 166 | LaIr3 | hard_negative | false | null | 0 | 0.008619 | -0.545112 | true | [
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] | null |
mp-1103015 | [
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} | 166 | TmFe3 | hard_negative | false | null | 0 | 0 | -0.112559 | true | [
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mp-1103088 | [
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} | 166 | DyAl3 | hard_negative | false | null | 0 | 0.008263 | -0.472298 | true | [
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mp-1103188 | [
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} | 166 | Zr3Te | hard_negative | false | null | 0 | 0.682827 | 0.099425 | true | [
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mp-1103465 | [
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} | 166 | TiBe3 | hard_negative | false | null | 0 | 0 | -0.204801 | true | [
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] | null |
mp-1103826 | [
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} | 166 | Ta7Fe6 | hard_negative | false | null | 0 | 0 | -0.177743 | true | [
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mp-1103885 | [
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} | 166 | Nb6Fe7 | hard_negative | false | null | 0 | 0.00179 | -0.112549 | true | [
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] | null |
mp-1103939 | [
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} | 166 | Mn6Si7 | hard_negative | false | null | 0 | 0.548446 | 0.198143 | true | [
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] | null |
mp-1103958 | [
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} | 166 | GdIr3 | hard_negative | false | null | 0 | 1.029815 | 0.646831 | true | [
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] | null |
mp-1104033 | [
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} | 166 | Nb6Cr7 | hard_negative | false | null | 0 | 0.036828 | 0.036828 | true | [
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] | null |
mp-1104237 | [
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} | 166 | Nb7Ni6 | hard_negative | false | null | 0 | 0 | -0.206183 | true | [
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] | null |
mp-1104334 | [
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} | 166 | Nb7Co6 | hard_negative | false | null | 0 | 0 | -0.161243 | true | [
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] | null |
mp-1104372 | [
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} | 166 | Nb6Zn7 | hard_negative | false | null | 0 | 0 | -0.137138 | true | [
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] | null |
mp-1104548 | [
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} | 166 | Ta7Co6 | hard_negative | false | null | 0 | 0.001463 | -0.234985 | true | [
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] | null |
mp-1104956 | [
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],
[
0.6666666865348816,
0.3333333432674408,
0.987995982170105
],
[
0.6666666865348816,
0.3333333432674408,
0.6786706447601318
],
[
0.6666666865348816,
0... | {
"a": 4.862341403961182,
"b": 4.862341403961182,
"c": 26.222705841064453,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Ta6Fe7 | hard_negative | false | null | 0 | 0 | -0.1894 | true | [
"metallic"
] | null |
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