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-639695 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 48 | 2 | [
[
0.21577292680740356,
0.3424643278121948,
0.14043886959552765
],
[
0.7842270731925964,
0.6575356721878052,
0.6404388546943665
],
[
0.21577292680740356,
0.6575356721878052,
0.8595611453056335
],
[
0.7842270731925964,
0.3424643278121948,
0.35956111550331116... | {
"a": 7.1648335456848145,
"b": 9.057884216308594,
"c": 14.290509223937988,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | SiO2 | general_inorganic | false | null | 5.6186 | 0.022583 | -3.250249 | false | [
"oxide",
"silicate"
] | null |
mp-727194 | [
"O",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 44 | 2 | [
[
0,
0.6890630125999451,
0.25
],
[
0,
0.31093698740005493,
0.75
],
[
0,
0.3991619944572449,
0.37012699246406555
],
[
0,
0.6008380055427551,
0.6298729777336121
],
[
0,
0.3991619944572449,
0.12987299263477325
],
[
0,
0.60083800554... | {
"a": 3.9226560592651367,
"b": 9.108562469482422,
"c": 17.02422523498535,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | Ta3O8 | hard_negative | false | null | 0 | 0.039621 | -3.154826 | true | [
"oxide",
"metallic"
] | null |
mp-728466 | [
"K",
"As"
] | [
19,
19,
33,
33
] | 4 | 2 | [
[
0.75,
0,
0.7602030038833618
],
[
0.25,
0,
0.23979699611663818
],
[
0.25,
0.5,
0.8923619985580444
],
[
0.75,
0.5,
0.10763800144195557
]
] | {
"a": 4.191554069519043,
"b": 5.012182235717773,
"c": 6.923480987548828,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | KAs | hard_negative | false | null | 0 | 0.110788 | -0.326758 | true | [
"metallic"
] | null |
mp-765637 | [
"F",
"V"
] | [
23,
23,
23,
23,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 26 | 2 | [
[
0,
0,
0.5
],
[
0.5,
0.7281559705734253,
0
],
[
0.5,
0.7281559705734253,
0.5
],
[
0.5,
0.2718439996242523,
0
],
[
0.5,
0.2718439996242523,
0.5
],
[
0,
0,
0
],
[
0.9622380137443542,
0,
0.25
],
[
0.037... | {
"a": 6.453000068664551,
"b": 7.195486068725586,
"c": 7.680459976196289,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | V3F10 | hard_negative | false | null | 0 | 0.094241 | -3.066954 | true | [
"halide",
"metallic"
] | null |
mp-972916 | [
"Mg",
"Cu"
] | [
12,
12,
29,
29
] | 4 | 2 | [
[
0.5,
0.75,
0.2410053163766861
],
[
0.5,
0.25,
0.7589946985244751
],
[
0,
0.75,
0.7352612018585205
],
[
0,
0.25,
0.2647387981414795
]
] | {
"a": 3.09689998626709,
"b": 4.417940616607666,
"c": 4.4208149909973145,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | MgCu | hard_negative | false | null | 0 | 0.050557 | -0.055227 | true | [
"metallic"
] | null |
mp-973334 | [
"Na",
"Mg"
] | [
11,
11,
12,
12
] | 4 | 2 | [
[
0.5,
0.75,
0.6508100032806396
],
[
0.5,
0.25,
0.34918999671936035
],
[
0,
0.25,
0.8650500178337097
],
[
0,
0.75,
0.13494999706745148
]
] | {
"a": 3.29095196723938,
"b": 5.53079080581665,
"c": 6.202479839324951,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | NaMg | hard_negative | false | null | 0 | 0.123356 | 0.123356 | true | [
"metallic"
] | null |
mp-978258 | [
"Mg",
"Ta"
] | [
12,
12,
73,
73
] | 4 | 2 | [
[
0,
0.75,
0.8575009703636169
],
[
0,
0.25,
0.14249899983406067
],
[
0.5,
0.25,
0.6206420063972473
],
[
0.5,
0.75,
0.3793579936027527
]
] | {
"a": 2.8624539375305176,
"b": 4.873826026916504,
"c": 5.535305976867676,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | MgTa | hard_negative | false | null | 0 | 0.348849 | 0.348849 | true | [
"metallic"
] | null |
mp-978263 | [
"Mg",
"U"
] | [
12,
12,
92,
92
] | 4 | 2 | [
[
0,
0.75,
0.11832699924707413
],
[
0,
0.25,
0.8816729784011841
],
[
0.5,
0.25,
0.4094429910182953
],
[
0.5,
0.75,
0.5905569791793823
]
] | {
"a": 2.8003480434417725,
"b": 4.7977800369262695,
"c": 6.197950839996338,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | MgU | hard_negative | false | null | 0 | 0.263792 | 0.263792 | true | [
"metallic"
] | null |
mp-978268 | [
"Mg",
"Zn"
] | [
12,
12,
30,
30
] | 4 | 2 | [
[
0.5,
0.75,
0.1966715306043625
],
[
0.5,
0.25,
0.8033284544944763
],
[
0,
0.75,
0.6781995892524719
],
[
0,
0.25,
0.3218004107475281
]
] | {
"a": 3.1274869441986084,
"b": 4.579110145568848,
"c": 4.839659214019775,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | MgZn | hard_negative | false | null | 0 | 0.033131 | -0.073123 | true | [
"metallic"
] | null |
mp-980094 | [
"Ti",
"Pd"
] | [
22,
22,
46,
46
] | 4 | 2 | [
[
0,
0.25,
0.7024778723716736
],
[
0,
0.75,
0.2975221276283264
],
[
0.5,
0.25,
0.18660448491573334
],
[
0.5,
0.75,
0.8133955001831055
]
] | {
"a": 2.775089979171753,
"b": 4.570451736450195,
"c": 4.875781536102295,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | TiPd | hard_negative | false | null | 0 | 0.012545 | -0.541479 | true | [
"metallic"
] | null |
mp-998949 | [
"Ti",
"Pt"
] | [
22,
22,
78,
78
] | 4 | 2 | [
[
0.5,
0.25,
0.6987791061401367
],
[
0.5,
0.75,
0.30122092366218567
],
[
0,
0.25,
0.18780748546123505
],
[
0,
0.75,
0.8121924996376038
]
] | {
"a": 2.7681725025177,
"b": 4.600293159484863,
"c": 4.850306987762451,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | TiPt | hard_negative | false | null | 0 | 0 | -1.003696 | true | [
"metallic"
] | null |
mp-998985 | [
"Ti",
"Au"
] | [
22,
22,
79,
79
] | 4 | 2 | [
[
0,
0.25,
0.8201904892921448
],
[
0,
0.75,
0.17980949580669403
],
[
0.5,
0.25,
0.3241104781627655
],
[
0.5,
0.75,
0.6758894920349121
]
] | {
"a": 2.9551944732666016,
"b": 4.6150712966918945,
"c": 4.947513103485107,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | TiAu | hard_negative | false | null | 0 | 0.000056 | -0.475852 | true | [
"metallic"
] | null |
mp-999376 | [
"Nb",
"Pt"
] | [
41,
41,
78,
78
] | 4 | 2 | [
[
0,
0.25,
0.17942270636558533
],
[
0,
0.75,
0.8205773234367371
],
[
0.5,
0.25,
0.6739635467529297
],
[
0.5,
0.75,
0.3260364234447479
]
] | {
"a": 2.796074390411377,
"b": 4.653332233428955,
"c": 5.043632507324219,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | NbPt | hard_negative | false | null | 0 | 0 | -0.664185 | true | [
"metallic"
] | null |
mp-999502 | [
"Mo",
"Pt"
] | [
42,
42,
78,
78
] | 4 | 2 | [
[
0,
0.25,
0.16175037622451782
],
[
0,
0.75,
0.8382496237754822
],
[
0.5,
0.25,
0.6627289652824402
],
[
0.5,
0.75,
0.3372710645198822
]
] | {
"a": 2.7337350845336914,
"b": 4.476614952087402,
"c": 4.958402633666992,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | MoPt | hard_negative | false | null | 0 | 0 | -0.3581 | true | [
"metallic"
] | null |
mp-1179587 | [
"O",
"Sb"
] | [
51,
51,
51,
51,
51,
51,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.9022120237350464,
0.75,
0.75
],
[
0.5977879762649536,
0.75,
0.25
],
[
0.75,
0.34587401151657104,
0.5
],
[
0.25,
0.654125988483429,
0.5
],
[
0.0977879986166954,
0.25,
0.25
],
[
0.75,
0.15412600338459015,
0
],
[
0.... | {
"a": 5.581407070159912,
"b": 6.066208839416504,
"c": 10.491225242614746,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 52 | SbO2 | general_inorganic | false | null | 1.7723 | 0.106759 | -1.732248 | false | [
"oxide"
] | null |
mp-1212122 | [
"Cl",
"In"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 24 | 2 | [
[
0.25,
0,
0.1861901730298996
],
[
0.75,
0,
0.8138098120689392
],
[
0.25,
0.5,
0.3138098120689392
],
[
0.75,
0.5,
0.6861901879310608
],
[
0.6883240342140198,
0.25,
0.25
],
[
0.31167593598365784,
0.75,
0.75
],
[
0.811... | {
"a": 7.71044921875,
"b": 9.920910835266113,
"c": 9.942557334899902,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 52 | InCl2 | general_inorganic | false | null | 3.0226 | 0 | -1.142253 | false | [
"halide"
] | null |
mp-2035614 | [
"Sb",
"Eu"
] | [
63,
63,
63,
63,
63,
63,
63,
63,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 20 | 2 | [
[
0.44388651847839355,
0.5,
0.25
],
[
0.5561134815216064,
0.5,
0.75
],
[
0.05611348897218704,
0,
0.25
],
[
0.9438865184783936,
0,
0.75
],
[
0.25,
0.75,
0.9997538328170776
],
[
0.75,
0.25,
0.00024617998860776424
],
[
... | {
"a": 6.324603080749512,
"b": 6.531896114349365,
"c": 15.05416488647461,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 52 | Eu2Sb3 | hard_negative | false | null | 0 | 0 | -0.967082 | true | [
"metallic"
] | null |
mp-27398 | [
"Br",
"Tl"
] | [
81,
81,
81,
81,
81,
81,
81,
81,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 24 | 2 | [
[
0.6782875657081604,
0.25,
0.25
],
[
0.8217124342918396,
0.75,
0.25
],
[
0.3217124342918396,
0.75,
0.75
],
[
0.1782875657081604,
0.25,
0.75
],
[
0.25,
0,
0.1772516816854477
],
[
0.25,
0.5,
0.3227483332157135
],
[
0.... | {
"a": 8.084444046020508,
"b": 10.412335395812988,
"c": 10.60330867767334,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 52 | TlBr2 | general_inorganic | false | null | 1.7922 | 0 | -1.009177 | false | [
"halide"
] | null |
mp-28384 | [
"Ga",
"Br"
] | [
31,
31,
31,
31,
31,
31,
31,
31,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 24 | 2 | [
[
0.25,
0,
0.18157953023910522
],
[
0.25,
0.5,
0.3184204697608948
],
[
0.75,
0,
0.8184204697608948
],
[
0.75,
0.5,
0.6815795302391052
],
[
0.628949761390686,
0.25,
0.25
],
[
0.871050238609314,
0.75,
0.25
],
[
0.37105... | {
"a": 7.614850044250488,
"b": 10.049692153930664,
"c": 10.221902847290039,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 52 | GaBr2 | general_inorganic | false | null | 3.089 | 0 | -1.133775 | false | [
"halide"
] | null |
mp-29312 | [
"In",
"I"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 24 | 2 | [
[
0.25,
0,
0.6782647371292114
],
[
0.25,
0.5,
0.8217352628707886
],
[
0.75,
0,
0.32173529267311096
],
[
0.75,
0.5,
0.17826472222805023
],
[
0.651398777961731,
0.25,
0.75
],
[
0.848601222038269,
0.75,
0.75
],
[
0.3486... | {
"a": 8.501770973205566,
"b": 11.112683296203613,
"c": 11.350555419921875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 52 | InI2 | general_inorganic | false | null | 1.8886 | 0 | -0.763739 | false | [
"halide"
] | null |
mp-31150 | [
"Sr",
"Bi"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | 20 | 2 | [
[
0.9410306811332703,
0,
0.25
],
[
0.5589693188667297,
0.5,
0.25
],
[
0.05896931141614914,
0,
0.75
],
[
0.44103068113327026,
0.5,
0.75
],
[
0.75,
0.75,
0.9998965263366699
],
[
0.75,
0.25,
0.5001034736633301
],
[
0.25... | {
"a": 6.660979270935059,
"b": 6.869280815124512,
"c": 15.680217742919922,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 52 | Sr2Bi3 | hard_negative | false | null | 0 | 0 | -0.812347 | true | [
"metallic"
] | null |
mp-568108 | [
"Br",
"In"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 24 | 2 | [
[
0.75,
0,
0.8185150027275085
],
[
0.3262845575809479,
0.75,
0.75
],
[
0.25,
0,
0.18148501217365265
],
[
0.6737154126167297,
0.25,
0.25
],
[
0.17371544241905212,
0.25,
0.75
],
[
0.25,
0.5,
0.31851500272750854
],
[
0.... | {
"a": 7.996735095977783,
"b": 10.394370079040527,
"c": 10.512145042419434,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 52 | InBr2 | general_inorganic | false | null | 2.4137 | 0 | -1.152393 | false | [
"halide"
] | null |
mp-568848 | [
"Cl",
"Ga"
] | [
31,
31,
31,
31,
31,
31,
31,
31,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 24 | 2 | [
[
0.25,
0.1820974200963974,
0
],
[
0.75,
0.6820974349975586,
0.5
],
[
0.15765024721622467,
0.75,
0.75
],
[
0.8423497676849365,
0.25,
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} | 52 | GaCl2 | general_inorganic | false | null | 3.8564 | 0 | -1.098827 | false | [
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mp-754658 | [
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} | 52 | TeO3 | general_inorganic | false | null | 0.9785 | 0.021127 | -1.320554 | false | [
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mp-23922 | [
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} | 53 | HN | general_inorganic | false | null | 4.1606 | 0.168155 | -0.064457 | false | null | null |
mp-600050 | [
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} | 53 | SiO2 | general_inorganic | false | null | 5.9005 | 0.070093 | -3.202738 | false | [
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mp-667373 | [
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} | 53 | SiO2 | general_inorganic | false | null | 5.765 | 0.016681 | -3.25615 | false | [
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mp-716052 | [
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} | 53 | Fe3O4 | hard_negative | false | null | 0.0201 | 0.072834 | -1.569808 | false | [
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mp-757234 | [
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} | 53 | VF4 | general_inorganic | false | null | 2.221 | 0.012386 | -3.025077 | false | [
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mp-1080366 | [
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} | 54 | CeSe2 | general_inorganic | false | null | 0.8094 | 0.538334 | -1.400794 | false | null | null |
mp-554397 | [
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} | 54 | SiO2 | general_inorganic | false | null | 1.1882 | 0.663253 | -2.609578 | false | [
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mp-615366 | [
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0.6... | {
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} | 54 | FeS2 | hard_negative | false | null | 0 | 0.438579 | -0.408898 | true | [
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mp-1104282 | [
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} | 55 | Mn2O5 | hard_negative | false | null | 0 | 0.411092 | -1.151075 | true | [
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mp-1105935 | [
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} | 55 | Si3Ru5 | hard_negative | false | null | 0 | 0.037526 | -0.453373 | true | [
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mp-1194531 | [
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} | 55 | Fe2B7 | hard_negative | false | null | 0 | 0.007321 | -0.190044 | true | [
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mp-1194887 | [
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} | 55 | Ca4As3 | general_inorganic | false | null | 0.6617 | 0 | -1.363006 | false | null | null |
mp-1208489 | [
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} | 55 | Ti5Cu2 | hard_negative | false | null | 0 | 0.193957 | 0.097072 | true | [
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mp-1210703 | [
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[
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} | 55 | Mg3Pd5 | hard_negative | false | null | 0 | 0 | -0.637176 | true | [
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mp-1212684 | [
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} | 55 | Mg5Mn4 | hard_negative | false | null | 0 | 0.403574 | 0.403574 | true | [
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mp-1212812 | [
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] | 18 | 2 | [
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[
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} | 55 | Dy4C5 | hard_negative | false | null | 0 | 0.001914 | -0.491736 | true | [
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mp-1385941 | [
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[
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} | 55 | Bi2O5 | hard_negative | false | null | 0 | 0.327106 | -0.924121 | true | [
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] | null |
mp-1399685 | [
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[
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]... | {
"a": 3.716965913772583,
"b": 5.8348708152771,
"c": 10.251042366027832,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 55 | Sb2O5 | hard_negative | false | null | 0 | 0.223572 | -1.524462 | true | [
"oxide",
"metallic"
] | null |
mp-1402326 | [
"O",
"Cr"
] | [
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 2 | [
[
0.5,
0.2094939947128296,
0.3648679852485657
],
[
0.5,
0.7905060052871704,
0.6351320147514343
],
[
0.5,
0.7094939947128296,
0.13513199985027313
],
[
0.5,
0.2905060052871704,
0.8648679852485657
],
[
0,
0.29714399576187134,
0.399567991495132... | {
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"b": 5.788293838500977,
"c": 9.602229118347168,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 55 | Cr2O5 | hard_negative | false | null | 0 | 0.281425 | -1.498434 | true | [
"oxide",
"metallic"
] | null |
mp-1405465 | [
"O",
"Ta"
] | [
73,
73,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 2 | [
[
0.5,
0.21268999576568604,
0.8616610169410706
],
[
0.5,
0.787310004234314,
0.13833899796009064
],
[
0.5,
0.712689995765686,
0.6383389830589294
],
[
0.5,
0.28731000423431396,
0.36166098713874817
],
[
0,
0.28651899099349976,
0.90157699584960... | {
"a": 3.6818830966949463,
"b": 5.998264789581299,
"c": 10.407003402709961,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 55 | Ta2O5 | general_inorganic | false | null | 2.7839 | 0.091102 | -3.255462 | false | [
"oxide"
] | null |
mp-1409713 | [
"O",
"Mo"
] | [
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 2 | [
[
0.5,
0.7277960181236267,
0.866133987903595
],
[
0.5,
0.2722040116786957,
0.13386599719524384
],
[
0.5,
0.22779600322246552,
0.633866012096405
],
[
0.5,
0.7722039818763733,
0.36613398790359497
],
[
0,
0.7905449867248535,
0.9000890254974365... | {
"a": 3.710474967956543,
"b": 5.955844879150391,
"c": 9.94959545135498,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 55 | Mo2O5 | hard_negative | false | null | 0 | 0.2047 | -1.762235 | true | [
"oxide",
"metallic"
] | null |
mp-1410508 | [
"O",
"V"
] | [
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 2 | [
[
0,
0.7038019895553589,
0.3716360032558441
],
[
0,
0.2961980104446411,
0.6283640265464783
],
[
0,
0.20380200445652008,
0.12836399674415588
],
[
0,
0.7961980104446411,
0.8716359734535217
],
[
0.5,
0.818992018699646,
0.40222498774528503
],... | {
"a": 3.325011968612671,
"b": 5.721293926239014,
"c": 10.713104248046875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 55 | V2O5 | general_inorganic | false | null | 1.4071 | 0.055957 | -2.233065 | false | [
"oxide"
] | null |
mp-1501 | [
"Al",
"Pt"
] | [
13,
13,
13,
13,
13,
13,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 16 | 2 | [
[
0.5,
0.1837354153394699,
0.6393230557441711
],
[
0.5,
0.8162645697593689,
0.36067691445350647
],
[
0.5,
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0.8606769442558289
],
[
0.5,
0.3162645995616913,
0.13932308554649353
],
[
0,
0.5,
0.5
],
[
0,
0,
0... | {
"a": 3.9714229106903076,
"b": 5.42852258682251,
"c": 10.791969299316406,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 55 | Al3Pt5 | hard_negative | false | null | 0 | 0 | -0.979297 | true | [
"metallic"
] | null |
mp-15237 | [
"C",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 18 | 2 | [
[
0,
0.2557438313961029,
0.5422886610031128
],
[
0,
0.7442561984062195,
0.4577113091945648
],
[
0,
0.7557438015937805,
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],
[
0,
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0.04228869080543518
],
[
0.5,
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0.8041056394577026
],... | {
"a": 3.6803998947143555,
"b": 6.608407974243164,
"c": 12.009933471679688,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 55 | Tb4C5 | hard_negative | false | null | 0 | 0 | -0.478776 | true | [
"metallic"
] | null |
mp-15238 | [
"C",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 18 | 2 | [
[
0,
0.2568559944629669,
0.5424283146858215
],
[
0,
0.7431440353393555,
0.4575716555118561
],
[
0,
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],
[
0,
0.24314402043819427,
0.04242832958698273
],
[
0.5,
0.10728129744529724,
0.8043935298919678
]... | {
"a": 3.624220132827759,
"b": 6.526702404022217,
"c": 11.869125366210938,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 55 | Ho4C5 | hard_negative | false | null | 0 | 0 | -0.328535 | true | [
"metallic"
] | null |
mp-16523 | [
"Al",
"Pd"
] | [
13,
13,
13,
13,
13,
13,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
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],
[
0.5,
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],
[
0.5,
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],
[
0.5,
0.336017906665802,
0.8581240177154541
],
... | {
"a": 4.043537616729736,
"b": 5.378325939178467,
"c": 10.519325256347656,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 55 | Al3Pd5 | hard_negative | false | null | 0 | 0 | -0.857533 | true | [
"metallic"
] | null |
mp-17045 | [
"Rh",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 16 | 2 | [
[
0.5,
0.15599295496940613,
0.6456818580627441
],
[
0.5,
0.8440070152282715,
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],
[
0.5,
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],
[
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],
[
0,
0.5,
0.5
],
[
0,
0,
... | {
"a": 4.262380599975586,
"b": 5.575765132904053,
"c": 10.808293342590332,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 55 | Hf3Rh5 | hard_negative | false | null | 0 | 0 | -0.976679 | true | [
"metallic"
] | null |
mp-17413 | [
"Ti",
"Rh"
] | [
22,
22,
22,
22,
22,
22,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.3393237292766571,
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],
[
0.5,
0.6606762409210205,
0.8562196493148804
],
[
0.5,
0.8393237590789795,
0.356219619512558
],
[
0.5,
0.1606762558221817,
0.6437803506851196
... | {
"a": 4.1105523109436035,
"b": 5.378268718719482,
"c": 10.428897857666016,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 55 | Ti3Rh5 | hard_negative | false | null | 0 | 0 | -0.77588 | true | [
"metallic"
] | null |
mp-17524 | [
"Ge",
"As"
] | [
32,
32,
32,
32,
32,
32,
32,
32,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 24 | 2 | [
[
0,
0.5771883726119995,
0.8513997197151184
],
[
0,
0.4228116273880005,
0.1486002653837204
],
[
0,
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0.6486002802848816
],
[
0,
0.9228116273880005,
0.3513997495174408
],
[
0.5,
0.7930443286895752,
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],
... | {
"a": 3.7357664108276367,
"b": 10.597447395324707,
"c": 15.27225399017334,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 55 | GeAs2 | general_inorganic | false | null | 0.7196 | 0 | -0.062424 | false | null | null |
mp-21012 | [
"Si",
"Rh"
] | [
14,
14,
14,
14,
14,
14,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 16 | 2 | [
[
0.5,
0.09382592886686325,
0.655616044998169
],
[
0.5,
0.9061740636825562,
0.34438392519950867
],
[
0.5,
0.5938259363174438,
0.844383955001831
],
[
0.5,
0.40617406368255615,
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],
[
0,
0.5,
0.5
],
[
0,
0,
0... | {
"a": 3.869649648666382,
"b": 5.350388050079346,
"c": 10.234320640563965,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 55 | Si3Rh5 | hard_negative | false | null | 0 | 0.043722 | -0.768348 | true | [
"metallic"
] | null |
mp-21452 | [
"O",
"Pb"
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 2 | [
[
0,
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0.82875657081604
],
[
0,
0.13220307230949402,
0.17124339938163757
],
[
0,
0.367796927690506,
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],
[
0,
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],
[
0.5,
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],
[
... | {
"a": 6.650111675262451,
"b": 8.588971138000488,
"c": 9.185545921325684,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 55 | Pb3O4 | general_inorganic | false | null | 1.1604 | 0.000173 | -1.446808 | false | [
"oxide"
] | null |
mp-22146 | [
"Pd",
"In"
] | [
49,
49,
49,
49,
49,
49,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 16 | 2 | [
[
0.5,
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],
[
0.5,
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],
[
0,
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0.5
],
[
0,
0,
0
],
[
0.5,
0.6805567145347595,
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],
[
0.5,
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0.3569851219654083... | {
"a": 4.22291898727417,
"b": 5.683137893676758,
"c": 11.214624404907227,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 55 | In3Pd5 | hard_negative | false | null | 0 | 0 | -0.56781 | true | [
"metallic"
] | null |
mp-2408 | [
"Ga",
"Pd"
] | [
31,
31,
31,
31,
31,
31,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
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],
[
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],
[
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],
[
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],
[
0.5,
0.844560980796814,
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... | {
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"b": 5.473844528198242,
"c": 10.634037971496582,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 55 | Ga3Pd5 | hard_negative | false | null | 0 | 0.012721 | -0.632975 | true | [
"metallic"
] | null |
mp-27930 | [
"Li",
"Si"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
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3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
14,
14,
14,
14,
14,
14
] | 36 | 2 | [
[
0,
0,
0
],
[
0,
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0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
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],
[
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[
0.5,
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],
[
0.5,
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0.1439107358455658... | {
"a": 4.460926532745361,
"b": 8.005453109741211,
"c": 14.846502304077148,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 55 | Li7Si2 | hard_negative | true | 28 | 0 | 0.028337 | -0.198129 | true | [
"li",
"metallic"
] | null |
mp-28823 | [
"P",
"Ba"
] | [
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56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
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56,
56,
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56,
56,
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56,
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15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 56 | 2 | [
[
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],
[
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[
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],
[
0.5,
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],
[
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0
],
[
... | {
"a": 11.38521671295166,
"b": 12.686795234680176,
"c": 13.435907363891602,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 55 | Ba4P3 | general_inorganic | false | null | 0.7701 | 0 | -1.003929 | false | null | null |
mp-29424 | [
"As",
"Sr"
] | [
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38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
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38,
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33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
... | 56 | 2 | [
[
0,
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],
[
0,
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],
[
0,
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],
[
0,
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],
[
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0.7641... | {
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"b": 12.232333183288574,
"c": 12.872016906738281,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 55 | Sr4As3 | general_inorganic | false | null | 0.8578 | 0 | -1.327971 | false | null | null |
mp-30334 | [
"Al",
"Th"
] | [
90,
90,
90,
90,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 18 | 2 | [
[
0,
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],
[
0,
0.14391133189201355,
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],
[
0,
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],
[
0,
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],
[
0.5,
0,
0
],
[
0.5,
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0.5
... | {
"a": 5.536757469177246,
"b": 5.8534111976623535,
"c": 11.452460289001465,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 55 | Th2Al7 | hard_negative | false | null | 0 | 0.021998 | -0.366474 | true | [
"metallic"
] | null |
mp-30499 | [
"Cd",
"Th"
] | [
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90,
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48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48
] | 26 | 2 | [
[
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],
[
0,
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],
[
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],
[
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],
[
0.5,
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... | {
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"beta": 90,
"gamma": 90
} | 55 | Th6Cd7 | hard_negative | false | null | 0 | 0.005404 | -0.169688 | true | [
"metallic"
] | null |
mp-30857 | [
"Zn",
"Pt"
] | [
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 38 | 2 | [
[
0,
0.37620824575424194,
0.07137393206357956
],
[
0,
0.6237917542457581,
0.9286260604858398
],
[
0,
0.8762082457542419,
0.42862606048583984
],
[
0,
0.12379174679517746,
0.5713739395141602
],
[
0,
0.3621178865432739,
0.21611936390399933
]... | {
"a": 2.7775254249572754,
"b": 6.98074197769165,
"c": 28.7790584564209,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 55 | Zn12Pt7 | hard_negative | false | null | 0 | 0.002628 | -0.487489 | true | [
"metallic"
] | null |
mp-505535 | [
"B",
"Ru"
] | [
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44
] | 38 | 2 | [
[
0.5,
0.14668700098991394,
0.020785000175237656
],
[
0.5,
0.8533130288124084,
0.9792150259017944
],
[
0.5,
0.35331299901008606,
0.5207849740982056
],
[
0.5,
0.6466869711875916,
0.47921499609947205
],
[
0,
0.37808600068092346,
0.18737000226... | {
"a": 2.8756909370422363,
"b": 11.676201820373535,
"c": 11.965863227844238,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 55 | B8Ru11 | hard_negative | false | null | 0 | 0.091581 | -0.155785 | true | [
"metallic"
] | null |
mp-555619 | [
"O",
"W"
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 44 | 2 | [
[
0,
0.5261110067367554,
0.10907500237226486
],
[
0,
0.47388899326324463,
0.8909249901771545
],
[
0,
0.026110999286174774,
0.39092499017715454
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[
0,
0.9738889932632446,
0.6090750098228455
],
[
0,
0.714896023273468,
0.40908798575401306
]... | {
"a": 3.850816011428833,
"b": 10.579708099365234,
"c": 14.450894355773926,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 55 | W3O8 | hard_negative | false | null | 0 | 0.071962 | -2.076846 | true | [
"oxide",
"metallic"
] | null |
mp-560362 | [
"O",
"W"
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
8,
8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 116 | 2 | [
[
0,
0.41105198860168457,
0.2736530005931854
],
[
0,
0.9110519886016846,
0.22634699940681458
],
[
0,
0.909978985786438,
0.7535679936408997
],
[
0,
0.14516399800777435,
0.9423840045928955
],
[
0,
0.6451640129089355,
0.5576159954071045
],
... | {
"a": 3.8574159145355225,
"b": 18.420377731323242,
"c": 21.940288543701172,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 55 | W8O21 | hard_negative | false | null | 0 | 0.007278 | -2.135729 | true | [
"oxide",
"metallic"
] | null |
mp-567539 | [
"Mg",
"Ga"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 24 | 2 | [
[
0,
0.326850563287735,
0.5781155228614807
],
[
0,
0.3004646301269531,
0.27857351303100586
],
[
0,
0.6731494069099426,
0.4218844771385193
],
[
0,
0.6995353698730469,
0.7214264869689941
],
[
0,
0.8004646301269531,
0.22142648696899414
],
... | {
"a": 4.11491060256958,
"b": 6.651928901672363,
"c": 16.187028884887695,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 55 | MgGa2 | hard_negative | false | null | 0 | 0.016601 | -0.102973 | true | [
"metallic"
] | null |
mp-619905 | [
"Ti",
"Se"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
34,
34,
34,
34
] | 22 | 2 | [
[
0,
0.7194879055023193,
0.7091158628463745
],
[
0.5,
0.4036141037940979,
0.6393595337867737
],
[
0,
0.6095617413520813,
0.923345685005188
],
[
0,
0.7805120944976807,
0.20911583304405212
],
[
0.5,
0.2775219976902008,
0.9439390897750854
],... | {
"a": 3.4798452854156494,
"b": 6.800603866577148,
"c": 15.404618263244629,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 55 | Ti9Se2 | hard_negative | false | null | 0 | 0.008689 | -0.531307 | true | [
"metallic"
] | null |
mp-624221 | [
"Ge",
"Rh"
] | [
32,
32,
32,
32,
32,
32,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 16 | 2 | [
[
0.5,
0.9078747034072876,
0.8443502187728882
],
[
0,
0.5,
0
],
[
0.5,
0.4078746736049652,
0.6556497812271118
],
[
0.5,
0.0921253114938736,
0.155649796128273
],
[
0.5,
0.5921252965927124,
0.3443501889705658
],
[
0,
0,
0.5
... | {
"a": 3.949009656906128,
"b": 5.486506938934326,
"c": 10.49249267578125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 55 | Ge3Rh5 | hard_negative | false | null | 0 | 0.017279 | -0.476046 | true | [
"metallic"
] | null |
mp-636813 | [
"O",
"Pb"
] | [
82,
82,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 2 | [
[
0,
0.0001766700006555766,
0.8106459975242615
],
[
0,
0.49982333183288574,
0.3106459677219391
],
[
0.5,
0,
0.5
],
[
0,
0.5001766681671143,
0.6893540024757385
],
[
0,
0.9998233318328857,
0.18935401737689972
],
[
0.5,
0.5,
0
... | {
"a": 3.453730821609497,
"b": 6.898142337799072,
"c": 9.953987121582031,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 55 | Pb3O4 | general_inorganic | false | null | 0.9926 | 0.032631 | -1.41435 | false | [
"oxide"
] | null |
mp-638005 | [
"O",
"Se"
] | [
34,
34,
34,
34,
34,
34,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0,
0.7812359929084778,
0.8643609881401062
],
[
0,
0.7187640070915222,
0.3643609881401062
],
[
0.5,
0.8773170113563538,
0.21332399547100067
],
[
0.5,
0.6226829886436462,
0.7133240103721619
],
[
0.5,
0.12268300354480743,
0.7866759896278381
... | {
"a": 5.207789897918701,
"b": 8.676292419433594,
"c": 8.772648811340332,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 55 | SeO2 | general_inorganic | false | null | 3.2441 | 0.001562 | -1.152582 | false | [
"oxide"
] | null |
mp-647814 | [
"O",
"U"
] | [
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 56 | 2 | [
[
0,
0.7564079761505127,
0.8405510187149048
],
[
0,
0.2564080059528351,
0.6594489812850952
],
[
0,
0.7845420241355896,
0.21254600584506989
],
[
0,
0.24359199404716492,
0.1594489961862564
],
[
0,
0.7154579758644104,
0.7125459909439087
],
... | {
"a": 4.158816814422607,
"b": 6.963229179382324,
"c": 30.96074104309082,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 55 | U2O5 | hard_negative | false | null | 0 | 0.019397 | -3.699019 | true | [
"oxide",
"metallic"
] | null |
mp-672287 | [
"Li",
"Si"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
14,
14,
14,
14,
14,
14
] | 34 | 2 | [
[
0,
0.767939567565918,
0.155211940407753
],
[
0,
0.3470827639102936,
0.5250368118286133
],
[
0,
0.15291723608970642,
0.025036819279193878
],
[
0.5,
0.7573070526123047,
0.40434277057647705
],
[
0,
0.23206041753292084,
0.8447880744934082
]... | {
"a": 4.413866996765137,
"b": 7.903562068939209,
"c": 15.009434700012207,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 55 | Li13Si4 | hard_negative | true | 26 | 0 | 0 | -0.234094 | true | [
"li",
"metallic"
] | null |
mp-680646 | [
"Ni",
"Sn"
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 32 | 2 | [
[
0,
0.7168989777565002,
0.3939650058746338
],
[
0,
0.21689899265766144,
0.10603500157594681
],
[
0.5,
0.21303699910640717,
0.2554610073566437
],
[
0.5,
0.002732000080868602,
0.6407949924468994
],
[
0.5,
0.50273197889328,
0.8592050075531006... | {
"a": 4.134460926055908,
"b": 5.229287147521973,
"c": 24.960702896118164,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 55 | NiSn | hard_negative | false | null | 0 | 0.007902 | -0.232734 | true | [
"metallic"
] | null |
mp-752887 | [
"F",
"V"
] | [
23,
23,
9,
9,
9,
9,
9,
9,
9,
9
] | 10 | 2 | [
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.743501603603363,
0.8579665422439575
],
[
0,
0.24350160360336304,
0.6420334577560425
],
[
0.5,
0.8004496097564697,
0.0885142832994461
],
[
0.5,
0.6995503902435303,
0.5885142683982849
],
... | {
"a": 3.035083532333374,
"b": 4.5656328201293945,
"c": 9.097561836242676,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 55 | VF4 | general_inorganic | false | null | 2.7897 | 0.052165 | -2.985297 | false | [
"halide"
] | null |
mp-764949 | [
"F",
"Mn"
] | [
25,
25,
9,
9,
9,
9,
9,
9
] | 8 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0.2807770073413849,
0.3100639879703522
],
[
0.5,
0.2192229926586151,
0.8100640177726746
],
[
0,
0,
0.5
],
[
0.5,
0.7807769775390625,
0.18993599712848663... | {
"a": 3.871361017227173,
"b": 5.403361797332764,
"c": 5.595392227172852,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 55 | MnF3 | general_inorganic | false | null | 0.3324 | 0.005756 | -2.759075 | false | [
"halide"
] | null |
mp-8361 | [
"Te",
"Cs"
] | [
55,
55,
55,
55,
52,
52,
52,
52
] | 8 | 2 | [
[
0.5,
0.831408679485321,
0.36278268694877625
],
[
0.5,
0.16859133541584015,
0.6372173428535461
],
[
0.5,
0.33140864968299866,
0.13721731305122375
],
[
0.5,
0.668591320514679,
0.8627826571464539
],
[
0,
0.36409664154052734,
0.40359038114547... | {
"a": 5.083940505981445,
"b": 6.198843002319336,
"c": 11.68160629272461,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 55 | CsTe | general_inorganic | false | null | 1.0019 | 0 | -1.06446 | false | null | null |
mp-9459 | [
"C",
"Y"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 18 | 2 | [
[
0,
0.25629952549934387,
0.542694628238678
],
[
0,
0.7437004446983337,
0.457305371761322
],
[
0,
0.7562995553016663,
0.957305371761322
],
[
0,
0.24370045959949493,
0.042694639414548874
],
[
0.5,
0.10760191082954407,
0.8044729828834534
],... | {
"a": 3.6682822704315186,
"b": 6.591269016265869,
"c": 11.963418960571289,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 55 | Y4C5 | hard_negative | false | null | 0 | 0 | -0.304072 | true | [
"metallic"
] | null |
mp-978553 | [
"Si",
"As"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 24 | 2 | [
[
0,
0.6983808875083923,
0.2661665976047516
],
[
0,
0.30161914229393005,
0.733833372592926
],
[
0,
0.8016191124916077,
0.766166627407074
],
[
0,
0.19838087260723114,
0.23383338749408722
],
[
0.5,
0.9158806800842285,
0.1556912660598755
],
... | {
"a": 3.654942035675049,
"b": 10.479762077331543,
"c": 15.480890274047852,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 55 | SiAs2 | general_inorganic | false | null | 0.8891 | 0 | -0.109264 | false | null | null |
mp-9996 | [
"Si",
"P"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 24 | 2 | [
[
0,
0.5887681245803833,
0.8399761915206909
],
[
0,
0.4112318754196167,
0.1600237935781479
],
[
0,
0.0887681320309639,
0.6600238084793091
],
[
0,
0.9112318754196167,
0.3399761915206909
],
[
0.5,
0.8055194020271301,
0.7321553230285645
],
... | {
"a": 3.4406778812408447,
"b": 10.194628715515137,
"c": 14.983965873718262,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 55 | SiP2 | general_inorganic | false | null | 1.4262 | 0 | -0.142391 | false | null | null |
mp-1080344 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 24 | 2 | [
[
0.6523721218109131,
0.5626475811004639,
0.8401330709457397
],
[
0.8476278781890869,
0.9373524188995361,
0.8401330709457397
],
[
0.15237212181091309,
0.43735238909721375,
0.6598669290542603
],
[
0.3476278781890869,
0.06264760345220566,
0.6598669290542603
... | {
"a": 7.8787126541137695,
"b": 13.766656875610352,
"c": 14.17162036895752,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 56 | CeSe2 | general_inorganic | false | null | 1.2294 | 0.54142 | -1.397708 | false | null | null |
mp-1106211 | [
"O",
"As"
] | [
33,
33,
33,
33,
33,
33,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 2 | [
[
0.5340715050697327,
0.3624120056629181,
0.8655920028686523
],
[
0.5340715050697327,
0.1375879943370819,
0.6344079971313477
],
[
0.03407150134444237,
0.1375879943370819,
0.8655920028686523
],
[
0.03407150134444237,
0.3624120056629181,
0.6344079971313477
... | {
"a": 5.269533157348633,
"b": 7.496493816375732,
"c": 13.15211009979248,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 56 | As2O3 | general_inorganic | false | null | 3.0503 | 0.074531 | -1.551818 | false | [
"oxide"
] | null |
mp-1210362 | [
"O",
"P"
] | [
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 2 | [
[
0.5249009728431702,
0.8291400074958801,
0.737742006778717
],
[
0.47509899735450745,
0.17086000740528107,
0.26225799322128296
],
[
0.9750990271568298,
0.8291400074958801,
0.762257993221283
],
[
0.47509899735450745,
0.6708599925041199,
0.23774200677871704
... | {
"a": 7.625566005706787,
"b": 10.101028442382812,
"c": 11.122544288635254,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 56 | PO4 | hard_negative | false | null | 0 | 0.832131 | -0.882201 | true | [
"oxide",
"phosphate",
"metallic"
] | null |
mp-2017776 | [
"F",
"V"
] | [
23,
23,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 2 | [
[
0.75,
0.75,
0.5748013257980347
],
[
0.75,
0.75,
0.07480130344629288
],
[
0.25,
0.25,
0.9251986742019653
],
[
0.25,
0.25,
0.4251987040042877
],
[
0.5122460126876831,
0.2566926181316376,
0.8364285826683044
],
[
0.5122460126876831,
... | {
"a": 5.581977844238281,
"b": 6.31490421295166,
"c": 10.004029273986816,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 56 | VF5 | general_inorganic | false | null | 3.8361 | 0.02318 | -2.817845 | false | [
"halide"
] | null |
mp-2136 | [
"O",
"Sb"
] | [
51,
51,
51,
51,
51,
51,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 2 | [
[
0.9585258960723877,
0.17775842547416687,
0.8726104497909546
],
[
0.4585258960723877,
0.32224157452583313,
0.1273895651102066
],
[
0.5414741039276123,
0.17775842547416687,
0.6273895502090454
],
[
0.041474100202322006,
0.32224157452583313,
0.37261041998863... | {
"a": 4.9636149406433105,
"b": 5.402836799621582,
"c": 12.379364967346191,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 56 | Sb2O3 | general_inorganic | false | null | 2.2239 | 0 | -1.751737 | false | [
"oxide"
] | null |
mp-23226 | [
"Nb",
"I"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
... | 68 | 2 | [
[
0.595894992351532,
0.020011000335216522,
0.10240499675273895
],
[
0.09589499980211258,
0.4799889922142029,
0.8975949883460999
],
[
0.09589499980211258,
0.9799889922142029,
0.6024050116539001
],
[
0.595894992351532,
0.5200110077857971,
0.39759498834609985... | {
"a": 11.638269424438477,
"b": 13.793423652648926,
"c": 16.249221801757812,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 56 | Nb6I11 | hard_negative | false | null | 0 | 0.012391 | -0.697455 | true | [
"halide",
"metallic"
] | null |
mp-29654 | [
"H",
"B"
] | [
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5... | 160 | 2 | [
[
0.993735134601593,
0.4258641302585602,
0.9682892560958862
],
[
0.993735134601593,
0.07413586229085922,
0.5317107439041138
],
[
0.506264865398407,
0.9258641600608826,
0.031710755079984665
],
[
0.506264865398407,
0.5741358399391174,
0.46828925609588623
]... | {
"a": 10.888190269470215,
"b": 10.91071891784668,
"c": 12.249905586242676,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 56 | B9H11 | general_inorganic | false | null | 2.9653 | 0 | -0.098093 | false | null | null |
mp-556549 | [
"O",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 2 | [
[
0.9613807797431946,
0.31854376196861267,
0.6261375546455383
],
[
0.5386192202568054,
0.8185437321662903,
0.6261375546455383
],
[
0.4613807797431946,
0.6814562678337097,
0.12613752484321594
],
[
0.4613807797431946,
0.18145623803138733,
0.37386247515678406... | {
"a": 5.055135250091553,
"b": 5.569143295288086,
"c": 12.633841514587402,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 56 | Bi2O3 | general_inorganic | false | null | 2.277 | 0.01651 | -1.625217 | false | [
"oxide"
] | null |
mp-557465 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.14397041499614716,
0.06295584887266159,
0.15908056497573853
],
[
0.14397041499614716,
0.4370441436767578,
0.6590805649757385
],
[
0.6439704298973083,
0.5629558563232422,
0.8409194350242615
],
[
0.35602959990501404,
0.4370441436767578,
0.159080564975738... | {
"a": 4.711557388305664,
"b": 8.092599868774414,
"c": 8.530610084533691,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 56 | SiO2 | general_inorganic | false | null | 5.6798 | 0.013801 | -3.259031 | false | [
"oxide",
"silicate"
] | null |
mp-1078831 | [
"K",
"As"
] | [
19,
19,
19,
19,
33,
33,
33,
33
] | 8 | 2 | [
[
0.6951299905776978,
0.25,
0.5
],
[
0.30487000942230225,
0.75,
0
],
[
0.30487000942230225,
0.75,
0.5
],
[
0.6951299905776978,
0.25,
0
],
[
0.8070150017738342,
0.5881360173225403,
0.25
],
[
0.19298499822616577,
0.088136002421379... | {
"a": 4.752587795257568,
"b": 7.8939738273620605,
"c": 8.560572624206543,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 57 | KAs | hard_negative | false | null | 0 | 0.84839 | 0.410844 | true | [
"metallic"
] | null |
mp-1094291 | [
"Zr",
"Sn"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 24 | 2 | [
[
0.25,
0.87704998254776,
0.8480389714241028
],
[
0.25,
0.3716920018196106,
0.8409839868545532
],
[
0.75,
0.6246749758720398,
0.8266649842262268
],
[
0.25,
0.6246749758720398,
0.6733350157737732
],
[
0.75,
0.87704998254776,
0.65196102857589... | {
"a": 5.35037088394165,
"b": 6.719730854034424,
"c": 15.691529273986816,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 57 | ZrSn | hard_negative | false | null | 0 | 0.314646 | -0.287497 | true | [
"metallic"
] | null |
mp-1094342 | [
"Mg",
"Ti"
] | [
12,
12,
12,
12,
22,
22,
22,
22
] | 8 | 2 | [
[
0.25,
0.566336989402771,
0.13413900136947632
],
[
0.25,
0.06633699685335159,
0.8658609986305237
],
[
0.75,
0.933663010597229,
0.13413900136947632
],
[
0.75,
0.433663010597229,
0.8658609986305237
],
[
0.25,
0.08210700005292892,
0.402756005... | {
"a": 4.785678863525391,
"b": 5.078688144683838,
"c": 6.466815948486328,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 57 | MgTi | hard_negative | false | null | 0 | 0.170009 | 0.170009 | true | [
"metallic"
] | null |
mp-1094364 | [
"Mg",
"Ti"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22
] | 24 | 2 | [
[
0.25,
0.8825380206108093,
0.8641939759254456
],
[
0.25,
0.3680720031261444,
0.8639969825744629
],
[
0.75,
0.6258569955825806,
0.8088909983634949
],
[
0.25,
0.6258569955825806,
0.6911090016365051
],
[
0.75,
0.8825380206108093,
0.6358060240... | {
"a": 4.8527350425720215,
"b": 5.991097927093506,
"c": 15.982463836669922,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 57 | MgTi | hard_negative | false | null | 0 | 0.209047 | 0.209047 | true | [
"metallic"
] | null |
mp-1094528 | [
"Zr",
"Sn"
] | [
40,
40,
40,
40,
50,
50,
50,
50
] | 8 | 2 | [
[
0.25,
0.5044919848442078,
0.12835100293159485
],
[
0.25,
0.004492000211030245,
0.8716490268707275
],
[
0.75,
0.9955080151557922,
0.12835100293159485
],
[
0.75,
0.49550798535346985,
0.8716490268707275
],
[
0.25,
0.0055320002138614655,
0.35... | {
"a": 5.566300868988037,
"b": 5.581363201141357,
"c": 6.045072078704834,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 57 | ZrSn | hard_negative | false | null | 0 | 0.174468 | -0.427675 | true | [
"metallic"
] | null |
mp-1101901 | [
"N",
"Re"
] | [
75,
75,
75,
75,
7,
7,
7,
7,
7,
7,
7,
7
] | 12 | 2 | [
[
0.2955310046672821,
0.25,
0.5
],
[
0.7044690251350403,
0.75,
0
],
[
0.2955310046672821,
0.25,
0
],
[
0.7044690251350403,
0.75,
0.5
],
[
0.7918189764022827,
0.08030200004577637,
0.6637529730796814
],
[
0.2081809937953949,
0.919... | {
"a": 2.9034440517425537,
"b": 4.9643988609313965,
"c": 7.883880138397217,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 57 | ReN2 | hard_negative | false | null | 0 | 0.142255 | 0.102711 | true | [
"metallic"
] | null |
mp-1106232 | [
"Al",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
13,
13,
13,
13,
13,
13,
13,
13
] | 16 | 2 | [
[
0.75,
0.16561099886894226,
0.48809200525283813
],
[
0.25,
0.8343889713287354,
0.5119079947471619
],
[
0.25,
0.16561099886894226,
0.011908000335097313
],
[
0.75,
0.8343889713287354,
0.9880920052528381
],
[
0.75,
0.40386301279067993,
0.1653... | {
"a": 5.81625509262085,
"b": 6.0304789543151855,
"c": 11.84445571899414,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 57 | PrAl | hard_negative | false | null | 0 | 0.00335 | -0.437772 | true | [
"metallic"
] | null |
mp-11225 | [
"Al",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
13,
13,
13,
13,
13,
13,
13,
13
] | 16 | 2 | [
[
0.25,
0.16341935098171234,
0.01416551973670721
],
[
0.75,
0.8365806341171265,
0.9858344793319702
],
[
0.75,
0.16341935098171234,
0.4858344793319702
],
[
0.25,
0.8365806341171265,
0.5141655206680298
],
[
0.25,
0.40369248390197754,
0.333061... | {
"a": 5.621466159820557,
"b": 5.831301689147949,
"c": 11.441059112548828,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 57 | TbAl | hard_negative | false | null | 0 | 0 | -0.485574 | true | [
"metallic"
] | null |
mp-1178531 | [
"O",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 64 | 2 | [
[
0.7481780052185059,
0.030751999467611313,
0.25
],
[
0.24972499907016754,
0.03449200093746185,
0.5627390146255493
],
[
0.24972499907016754,
0.03449200093746185,
0.9372609853744507
],
[
0.7483540177345276,
0.1693830043077469,
0.6252130270004272
],
[
... | {
"a": 3.9253149032592773,
"b": 6.835597038269043,
"c": 52.660884857177734,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 57 | BaO | general_inorganic | false | null | 2.2831 | 0.019942 | -2.803701 | false | [
"oxide"
] | null |
mp-1180226 | [
"O",
"Na"
] | [
11,
11,
11,
11,
8,
8,
8,
8
] | 8 | 2 | [
[
0.8194739818572998,
0.75,
0.5
],
[
0.180526003241539,
0.25,
0
],
[
0.180526003241539,
0.25,
0.5
],
[
0.8194739818572998,
0.75,
0
],
[
0.32880699634552,
0.9334869980812073,
0.75
],
[
0.67119300365448,
0.06651300191879272,
0... | {
"a": 3.006546974182129,
"b": 5.525968074798584,
"c": 6.370083808898926,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 57 | Na2O2 | hard_negative | false | null | 0 | 0.279257 | -1.01884 | true | [
"oxide",
"metallic"
] | null |
mp-1180464 | [
"O",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 2 | [
[
0.7494710087776184,
0.8828870058059692,
0.028936000540852547
],
[
0.1775760054588318,
0.23285600543022156,
0.75
],
[
0.7494710087776184,
0.6171129941940308,
0.9710639715194702
],
[
0.2505289912223816,
0.38288700580596924,
0.028936000540852547
],
[
... | {
"a": 2.998055934906006,
"b": 10.467132568359375,
"c": 14.630481719970703,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 57 | Mn3O4 | hard_negative | false | null | 0 | 0.579424 | -1.470985 | true | [
"oxide",
"metallic"
] | null |
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