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-601820 | [
"Fe",
"Co"
] | [
26,
26,
26,
27
] | 4 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.0235795974731445,
"b": 4.0235795974731445,
"c": 2.827705144882202,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Fe3Co | hard_negative | false | null | 0 | 0 | -0.041614 | true | [
"metallic"
] | null |
mp-601848 | [
"Fe",
"Co"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
27,
27,
27,
27,
27
] | 16 | 2 | [
[
0.2486112415790558,
0.2486112415790558,
0.24912157654762268
],
[
0.7513887882232666,
0.2486112415790558,
0.7508784532546997
],
[
0.2486112415790558,
0.7513887882232666,
0.24912157654762268
],
[
0.2486112415790558,
0.7513887882232666,
0.7508784532546997
... | {
"a": 5.683155059814453,
"b": 5.683155059814453,
"c": 5.6560211181640625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Fe11Co5 | hard_negative | false | null | 0 | 0 | -0.049183 | true | [
"metallic"
] | null |
mp-623 | [
"Pt",
"Hg"
] | [
80,
78
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.023660898208618,
"b": 3.023660898208618,
"c": 3.9876599311828613,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | HgPt | hard_negative | false | null | 0 | 0.115714 | 0.038799 | true | [
"metallic"
] | null |
mp-634965 | [
"O",
"Nb"
] | [
41,
8
] | 2 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
]
] | {
"a": 2.921705961227417,
"b": 2.921705961227417,
"c": 3.8867650032043457,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | NbO | hard_negative | false | null | 0 | 0.824006 | -1.463655 | true | [
"oxide",
"metallic"
] | null |
mp-635471 | [
"Ce",
"Bi"
] | [
58,
83
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.230053901672363,
"b": 4.230053901672363,
"c": 3.5250000953674316,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | CeBi | hard_negative | false | null | 0 | 0.151656 | -1.014358 | true | [
"metallic"
] | null |
mp-636095 | [
"Zr",
"Cd"
] | [
40,
40,
40,
48,
48
] | 5 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] | {
"a": 5.606268882751465,
"b": 5.606268882751465,
"c": 5.23551607131958,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Zr3Cd2 | hard_negative | false | null | 0 | 1.287598 | 1.149688 | true | [
"metallic"
] | null |
mp-640079 | [
"Mn",
"Au"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
79,
79,
79
] | 12 | 2 | [
[
0.5,
0.5,
0.6777269840240479
],
[
0.5,
0.5,
0.32227298617362976
],
[
0.5,
0,
0.16458000242710114
],
[
0,
0.5,
0.16458000242710114
],
[
0,
0,
0.3275989890098572
],
[
0.5,
0,
0.8354200124740601
],
[
0,
0,
0.6... | {
"a": 4.419229030609131,
"b": 4.419229030609131,
"c": 9.281292915344238,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Mn3Au | hard_negative | false | null | 0 | 0.342335 | 0.155351 | true | [
"metallic"
] | null |
mp-641526 | [
"Fe",
"Co"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
27,
27,
27
] | 16 | 2 | [
[
0,
0.5,
0.5
],
[
0.2517072856426239,
0.7482927441596985,
0.7523001432418823
],
[
0.7482927441596985,
0.2517072856426239,
0.24769987165927887
],
[
0.7482927441596985,
0.2517072856426239,
0.7523001432418823
],
[
0.2517072856426239,
0.2517072856... | {
"a": 5.692663669586182,
"b": 5.692663669586182,
"c": 5.691068649291992,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Fe13Co3 | hard_negative | false | null | 0 | 0.003743 | -0.027467 | true | [
"metallic"
] | null |
mp-672265 | [
"Cu",
"Pd"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
46,
46,
46,
46,
46,
46,
46
] | 28 | 2 | [
[
0,
0.5,
0.14294984936714172
],
[
0,
0,
0.9286776781082153
],
[
0.5,
0.5,
0.6431711912155151
],
[
0,
0,
0.7857376933097839
],
[
0,
0.5,
0.28561827540397644
],
[
0.5,
0,
0.7143816947937012
],
[
0,
0.5,
0.8570... | {
"a": 3.6837990283966064,
"b": 3.6837990283966064,
"c": 25.523710250854492,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Cu3Pd | hard_negative | false | null | 0 | 0 | -0.099535 | true | [
"metallic"
] | null |
mp-758104 | [
"Mn",
"Pd"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 32 | 2 | [
[
0.5,
0,
0.5
],
[
0.23970501124858856,
0.23970501124858856,
0
],
[
0.25339585542678833,
0.25339585542678833,
0.5
],
[
0.7602949738502502,
0.23970501124858856,
0
],
[
0.7466041445732117,
0.25339585542678833,
0.5
],
[
0,
0.5,
... | {
"a": 8.027515411376953,
"b": 8.027515411376953,
"c": 7.432494163513184,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Mn11Pd21 | hard_negative | false | null | 0 | 0.023469 | -0.22531 | true | [
"metallic"
] | null |
mp-771 | [
"Al",
"Mn"
] | [
25,
13
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.7137062549591064,
"b": 2.7137062549591064,
"c": 3.641998767852783,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | MnAl | hard_negative | false | null | 0 | 0 | -0.272286 | true | [
"metallic"
] | null |
mp-7754 | [
"Si",
"Ru"
] | [
14,
14,
44
] | 3 | 2 | [
[
0.5,
0.5,
0.7205129861831665
],
[
0.5,
0.5,
0.2794870138168335
],
[
0,
0,
0
]
] | {
"a": 2.8799870014190674,
"b": 2.8799870014190674,
"c": 5.279420852661133,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Si2Ru | hard_negative | false | null | 0 | 0.127437 | -0.434303 | true | [
"metallic"
] | null |
mp-894 | [
"Zn",
"Pt"
] | [
30,
78
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.850862979888916,
"b": 2.850862979888916,
"c": 3.4945647716522217,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | ZnPt | hard_negative | false | null | 0 | 0 | -0.565284 | true | [
"metallic"
] | null |
mp-945 | [
"Ni",
"Pt"
] | [
28,
78
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.70993971824646,
"b": 2.70993971824646,
"c": 3.578320026397705,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | NiPt | hard_negative | false | null | 0 | 0 | -0.095116 | true | [
"metallic"
] | null |
mp-949 | [
"Co",
"Pt"
] | [
27,
78
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.6778554916381836,
"b": 2.6778554916381836,
"c": 3.725215196609497,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | CoPt | hard_negative | false | null | 0 | 0 | -0.073158 | true | [
"metallic"
] | null |
mp-971631 | [
"P",
"Ga"
] | [
31,
15
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.5653269290924072,
"b": 2.5653269290924072,
"c": 5.250388145446777,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | GaP | hard_negative | false | null | 0 | 0.57366 | 0.064744 | true | [
"metallic"
] | null |
mp-985281 | [
"Cs",
"Ir"
] | [
55,
77
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.1440985202789307,
"b": 3.1440985202789307,
"c": 5.6660075187683105,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | CsIr | hard_negative | false | null | 0 | 1.557296 | 1.557296 | true | [
"metallic"
] | null |
mp-985825 | [
"Al",
"Cu"
] | [
13,
13,
13,
29
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0.5,
0.5,
0.22611550986766815
],
[
0.5,
0.5,
0.7738844752311707
],
[
0,
0,
0
]
] | {
"a": 2.7784054279327393,
"b": 2.7784054279327393,
"c": 7.513403415679932,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Al3Cu | hard_negative | false | null | 0 | 0.056474 | -0.103018 | true | [
"metallic"
] | null |
mp-988939 | [
"Al",
"As"
] | [
13,
33
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.723963975906372,
"b": 2.723963975906372,
"c": 5.34836483001709,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | AlAs | hard_negative | false | null | 0 | 0.625271 | -0.001772 | true | [
"metallic"
] | null |
mp-995196 | [
"C",
"O"
] | [
6,
8,
8,
8
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0.5,
0,
0
]
] | {
"a": 3.5420260429382324,
"b": 3.5420260429382324,
"c": 2.6300809383392334,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | CO3 | hard_negative | false | null | 0 | 3.073854 | 1.747312 | true | [
"oxide",
"metallic"
] | null |
mp-998945 | [
"Ti",
"Ni"
] | [
22,
28
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.7358028888702393,
"b": 2.7358028888702393,
"c": 3.5814099311828613,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | TiNi | hard_negative | false | null | 0 | 0.066641 | -0.329214 | true | [
"metallic"
] | null |
mp-999542 | [
"Mn",
"Fe"
] | [
25,
26,
26,
26
] | 4 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0.7474227547645569
],
[
0,
0,
0.2525772452354431
],
[
0.5,
0.5,
0
]
] | {
"a": 2.8316030502319336,
"b": 2.8316030502319336,
"c": 5.7385478019714355,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | MnFe3 | hard_negative | false | null | 0 | 0.051221 | 0.051221 | true | [
"metallic"
] | null |
mp-1078815 | [
"Se",
"Nb"
] | [
41,
41,
34,
34,
34,
34,
34,
34,
34,
34
] | 10 | 2 | [
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.3370191752910614,
0.13426382839679718,
0.5
],
[
0.662980854511261,
0.865736186504364,
0.5
],
[
0.3370191752910614,
0.865736186504364,
0
],
[
0.662980854511261,
0.13426382839679718,
0
],
... | {
"a": 5.958730220794678,
"b": 5.958730220794678,
"c": 6.467153072357178,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 124 | NbSe4 | hard_negative | false | null | 0 | 0.046002 | -0.583899 | true | [
"metallic"
] | null |
mp-1179224 | [
"O",
"Sr"
] | [
38,
38,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 2 | [
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.5,
0.5,
0.31876298785209656
],
[
0.5,
0.5,
0.818763017654419
],
[
0.5,
0.5,
0.681236982345581
],
[
0.5,
0.5,
0.18123699724674225
],
[
0.10510099679231644,
0.34923601150512695,
... | {
"a": 5.801815032958984,
"b": 5.801815032958984,
"c": 8.98387336730957,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 124 | SrO10 | hard_negative | false | null | 0 | 0.063021 | -0.5382 | true | [
"oxide",
"metallic"
] | null |
mp-1182183 | [
"O",
"Ca"
] | [
20,
20,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.4409720003604889
],
[
0.5,
0.5,
0.9409719705581665
],
[
0.5,
0.5,
0.5590280294418335
],
[
0.5,
0.5,
0.05902799963951111
],
[
0.06118600070476532,
0.4010950028896332,
... | {
"a": 5.490376949310303,
"b": 5.490376949310303,
"c": 10.365958213806152,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 124 | CaO10 | hard_negative | false | null | 0 | 0.077521 | -0.524268 | true | [
"oxide",
"metallic"
] | null |
mp-1182404 | [
"O",
"Ba"
] | [
56,
56,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 2 | [
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.5,
0.5,
0.5593820214271545
],
[
0.5,
0.5,
0.05938199907541275
],
[
0.5,
0.5,
0.44061800837516785
],
[
0.5,
0.5,
0.9406179785728455
],
[
0.06841299682855606,
0.4106610119342804,... | {
"a": 5.710815906524658,
"b": 5.710815906524658,
"c": 10.254085540771484,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 124 | BaO10 | general_inorganic | false | null | 0.1675 | 0.041192 | -0.560378 | false | [
"oxide"
] | null |
mp-20196 | [
"Nb",
"Te"
] | [
41,
41,
52,
52,
52,
52,
52,
52,
52,
52
] | 10 | 2 | [
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.3234364092350006,
0.8614472150802612,
0
],
[
0.13855275511741638,
0.676563560962677,
0.5
],
[
0.8614472150802612,
0.3234364092350006,
0.5
],
[
0.3234364092350006,
0.13855275511741638,
0.5
... | {
"a": 6.622496604919434,
"b": 6.622496604919434,
"c": 6.94635009765625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 124 | NbTe4 | hard_negative | false | null | 0 | 0.015407 | -0.656861 | true | [
"metallic"
] | null |
mp-22817 | [
"Te",
"Ta"
] | [
73,
73,
52,
52,
52,
52,
52,
52,
52,
52
] | 10 | 2 | [
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.32084646821022034,
0.13784828782081604,
0.5
],
[
0.6791535019874573,
0.8621516823768616,
0.5
],
[
0.13784828782081604,
0.32084646821022034,
0
],
[
0.6791535019874573,
0.13784828782081604,
... | {
"a": 6.630929946899414,
"b": 6.630929946899414,
"c": 6.930258750915527,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 124 | TaTe4 | hard_negative | false | null | 0 | 0.014077 | -0.585982 | true | [
"metallic"
] | null |
mp-600006 | [
"O",
"Si"
] | [
14,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | [
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[
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} | 124 | SiO2 | general_inorganic | false | null | 5.5235 | 0.034152 | -3.238679 | false | [
"oxide",
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] | null |
mp-1103824 | [
"Ga",
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] | [
69,
69,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
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[
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[
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0.3516... | {
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"alpha": 90,
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} | 125 | TmGa6 | hard_negative | false | null | 0 | 0 | -0.316901 | true | [
"metallic"
] | null |
mp-1103872 | [
"Ga",
"Ho"
] | [
67,
67,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 14 | 2 | [
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[
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0.3496... | {
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} | 125 | HoGa6 | hard_negative | false | null | 0 | 0.028247 | -0.291427 | true | [
"metallic"
] | null |
mp-1103883 | [
"Ga",
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] | [
68,
68,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 14 | 2 | [
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[
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0.17819207906723022,
0.351... | {
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"alpha": 90,
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} | 125 | ErGa6 | hard_negative | false | null | 0 | 0 | -0.32653 | true | [
"metallic"
] | null |
mp-1104008 | [
"Ga",
"Nd"
] | [
60,
60,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 14 | 2 | [
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[
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0.3444... | {
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"alpha": 90,
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} | 125 | NdGa6 | hard_negative | false | null | 0 | 0 | -0.394371 | true | [
"metallic"
] | null |
mp-1104070 | [
"Ga",
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] | [
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59,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 14 | 2 | [
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0
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[
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0.5,
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[
0.7901074886322021,
0.7098925113677979,
0.3448374271... | {
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"c": 7.644373893737793,
"alpha": 90,
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"gamma": 90
} | 125 | PrGa6 | hard_negative | false | null | 0 | 0 | -0.394296 | true | [
"metallic"
] | null |
mp-1104451 | [
"Ga",
"Sm"
] | [
62,
62,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 14 | 2 | [
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[
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0.3464... | {
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"alpha": 90,
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} | 125 | SmGa6 | hard_negative | false | null | 0 | 0 | -0.383721 | true | [
"metallic"
] | null |
mp-1104458 | [
"Ga",
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] | [
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65,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 14 | 2 | [
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[
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0.349663... | {
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"alpha": 90,
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} | 125 | TbGa6 | hard_negative | false | null | 0 | 0 | -0.361313 | true | [
"metallic"
] | null |
mp-1104534 | [
"Ga",
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] | [
66,
66,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 14 | 2 | [
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[
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0.6848509311676025,
0.349632... | {
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"c": 7.4944167137146,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 125 | DyGa6 | hard_negative | false | null | 0 | 0 | -0.350631 | true | [
"metallic"
] | null |
mp-1104639 | [
"Ga",
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] | [
70,
70,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 14 | 2 | [
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[
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0.3516... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 125 | YbGa6 | hard_negative | false | null | 0 | 0 | -0.306436 | true | [
"metallic"
] | null |
mp-1104838 | [
"Ga",
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] | [
64,
64,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 14 | 2 | [
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[
0.695576548576355,
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0.3468... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 125 | GdGa6 | hard_negative | false | null | 0 | 0 | -0.323897 | true | [
"metallic"
] | null |
mp-21296 | [
"Pt",
"Pb"
] | [
78,
78,
82,
82,
82,
82,
82,
82,
82,
82
] | 10 | 2 | [
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0
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0
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[
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[
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[
0.673... | {
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"c": 6.089845180511475,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 125 | PtPb4 | hard_negative | false | null | 0 | 0 | -0.164614 | true | [
"metallic"
] | null |
mp-2374583 | [
"O",
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] | [
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14,
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14,
14,
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14,
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14,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 48 | 2 | [
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[
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[
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... | {
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"alpha": 90,
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"gamma": 90
} | 125 | SiO2 | general_inorganic | false | null | 5.0006 | 0.159648 | -3.113183 | false | [
"oxide",
"silicate"
] | null |
mp-30681 | [
"Ga",
"Y"
] | [
39,
39,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 14 | 2 | [
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[
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[
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0.349... | {
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"alpha": 90,
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"gamma": 90
} | 125 | YGa6 | hard_negative | false | null | 0 | 0.025146 | -0.304412 | true | [
"metallic"
] | null |
mp-636291 | [
"Ga",
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] | [
94,
94,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 14 | 2 | [
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0
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[
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[
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[
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[
0.68... | {
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"c": 7.687648773193359,
"alpha": 90,
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"gamma": 90
} | 125 | PuGa6 | hard_negative | false | null | 0 | 0.011929 | -0.273104 | true | [
"metallic"
] | null |
mp-638038 | [
"O",
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] | [
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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 | [
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],
[
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],
[
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],... | {
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"alpha": 90,
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} | 125 | SiO2 | hard_negative | false | null | 0 | 1.252149 | -2.020682 | true | [
"oxide",
"silicate",
"metallic"
] | null |
mp-644739 | [
"Ga",
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] | [
57,
57,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 14 | 2 | [
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[
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0.3441... | {
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"alpha": 90,
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"gamma": 90
} | 125 | LaGa6 | hard_negative | false | null | 0 | 0 | -0.41435 | true | [
"metallic"
] | null |
mp-711 | [
"Ga",
"Ce"
] | [
58,
58,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 14 | 2 | [
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],
[
0,
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],
... | {
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"alpha": 90,
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"gamma": 90
} | 125 | CeGa6 | hard_negative | false | null | 0 | 0 | -0.366606 | true | [
"metallic"
] | null |
mp-1080372 | [
"Se",
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] | [
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58,
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58,
58,
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34,
34,
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34,
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34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 48 | 2 | [
[
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[
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[
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0.7762675285339355... | {
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"alpha": 90,
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"gamma": 90
} | 126 | CeSe2 | general_inorganic | false | null | 0.1786 | 0.604802 | -1.334326 | false | null | null |
mp-1202778 | [
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] | [
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19,
48,
48,
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48,
48,
48,
48,
48,
48,
48,
48,
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] | 38 | 2 | [
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[
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0.6... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 126 | K3Cd16 | hard_negative | false | null | 0 | 0 | -0.116238 | true | [
"metallic"
] | null |
mp-556564 | [
"O",
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] | [
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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
] | 48 | 2 | [
[
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"c": 4.966429233551025,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 126 | SiO2 | general_inorganic | false | null | 0.302 | 1.09 | -2.182831 | false | [
"oxide",
"silicate"
] | null |
mp-600076 | [
"O",
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
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14,
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14,
14,
14,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 120 | 2 | [
[
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[
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[
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"gamma": 90
} | 126 | SiO2 | general_inorganic | false | null | 5.5245 | 0.033814 | -3.239017 | false | [
"oxide",
"silicate"
] | null |
mp-10162 | [
"Si",
"La"
] | [
57,
57,
57,
57,
57,
57,
14,
14,
14,
14
] | 10 | 2 | [
[
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0.5
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[
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | La3Si2 | hard_negative | false | null | 0 | 0.003003 | -0.709422 | true | [
"metallic"
] | null |
mp-1018852 | [
"N",
"Os"
] | [
76,
76,
7,
7,
7,
7
] | 6 | 2 | [
[
0.5,
0.5,
0
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[
0,
0,
0
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[
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[
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0... | {
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"c": 2.6693570613861084,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | OsN2 | hard_negative | false | null | 0 | 0.924623 | 0.924623 | true | [
"metallic"
] | null |
mp-1019055 | [
"N",
"Re"
] | [
75,
75,
7,
7,
7,
7
] | 6 | 2 | [
[
0.5,
0.5,
0.5
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[
0,
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[
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0
],
[
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0
... | {
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"c": 2.6765639781951904,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | ReN2 | hard_negative | false | null | 0 | 0.503055 | 0.463512 | true | [
"metallic"
] | null |
mp-1019082 | [
"N",
"Ru"
] | [
44,
44,
7,
7,
7,
7
] | 6 | 2 | [
[
0.5,
0.5,
0
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[
0,
0,
0
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[
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[
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0... | {
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"c": 2.6819379329681396,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | RuN2 | hard_negative | false | null | 0 | 0.612736 | 0.612736 | true | [
"metallic"
] | null |
mp-1078666 | [
"Ga",
"Pt"
] | [
31,
31,
78,
78,
78,
78,
78,
78
] | 8 | 2 | [
[
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[
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[
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[
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... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | GaPt3 | hard_negative | false | null | 0 | 0.014097 | -0.430065 | true | [
"metallic"
] | null |
mp-1078957 | [
"Be",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
4,
4,
4,
4
] | 10 | 2 | [
[
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[
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0
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[
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[
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[
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0... | {
"a": 6.511080265045166,
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"c": 3.3287549018859863,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | Ta3Be2 | hard_negative | false | null | 0 | 0 | -0.173274 | true | [
"metallic"
] | null |
mp-1078996 | [
"Si",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
14,
14,
14,
14
] | 10 | 2 | [
[
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0
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[
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0
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[
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[
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[
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[
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0... | {
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"c": 3.521409034729004,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | Nb3Si2 | hard_negative | false | null | 0 | 0.019349 | -0.686335 | true | [
"metallic"
] | null |
mp-1079007 | [
"Si",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
14,
14,
14,
14
] | 10 | 2 | [
[
0,
0,
0
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[
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0
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[
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[
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0.5
... | {
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"c": 4.253488063812256,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | Ce3Si2 | hard_negative | false | null | 0 | 0.010538 | -0.649351 | true | [
"metallic"
] | null |
mp-1079053 | [
"B",
"Mo"
] | [
5,
5,
5,
5,
42,
42,
42,
42,
42,
42
] | 10 | 2 | [
[
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0
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[
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[
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... | {
"a": 6.009801864624023,
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"c": 3.153193712234497,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | B2Mo3 | hard_negative | false | null | 0 | 0.023003 | -0.396167 | true | [
"metallic"
] | null |
mp-1079146 | [
"Si",
"Th"
] | [
90,
90,
90,
90,
90,
90,
14,
14,
14,
14
] | 10 | 2 | [
[
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[
0,
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0
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[
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[
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[
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0... | {
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"c": 4.156413555145264,
"alpha": 90,
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"gamma": 90
} | 127 | Th3Si2 | hard_negative | false | null | 0 | 0 | -0.687481 | true | [
"metallic"
] | null |
mp-1079182 | [
"Al",
"Pt"
] | [
13,
13,
78,
78,
78,
78,
78,
78
] | 8 | 2 | [
[
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0,
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[
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[
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],
[
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],
... | {
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"c": 3.9417529106140137,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | AlPt3 | hard_negative | false | null | 0 | 0.013525 | -0.739601 | true | [
"metallic"
] | null |
mp-1079269 | [
"Si",
"Pt"
] | [
14,
14,
78,
78,
78,
78,
78,
78
] | 8 | 2 | [
[
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[
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[
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[
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[
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[
... | {
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"c": 3.9893040657043457,
"alpha": 90,
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"gamma": 90
} | 127 | SiPt3 | hard_negative | false | null | 0 | 0.065093 | -0.519317 | true | [
"metallic"
] | null |
mp-1079377 | [
"Si",
"W"
] | [
14,
14,
14,
14,
74,
74,
74,
74,
74,
74
] | 10 | 2 | [
[
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0
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[
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0
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[
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... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | Si2W3 | hard_negative | false | null | 0 | 0.238055 | 0.058121 | true | [
"metallic"
] | null |
mp-1079895 | [
"Si",
"Np"
] | [
93,
93,
93,
93,
93,
93,
14,
14,
14,
14
] | 10 | 2 | [
[
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0
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[
0,
0,
0
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[
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[
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[
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[
0.6842169761657715,
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0... | {
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"c": 3.844805955886841,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | Np3Si2 | hard_negative | false | null | 0 | 0.366125 | 0.025051 | true | [
"metallic"
] | null |
mp-1079937 | [
"Si",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
14,
14,
14,
14
] | 10 | 2 | [
[
0,
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0
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[
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[
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[
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... | {
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"c": 4.410778999328613,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | Pr3Si2 | hard_negative | false | null | 0 | 0 | -0.572708 | true | [
"metallic"
] | null |
mp-1080146 | [
"Si",
"Pu"
] | [
94,
94,
94,
94,
94,
94,
14,
14,
14,
14
] | 10 | 2 | [
[
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[
0,
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[
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],
[
0.6816679835319519,
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0.5
... | {
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"c": 4.06705904006958,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | Pu3Si2 | hard_negative | false | null | 0 | 0.03585 | -0.554874 | true | [
"metallic"
] | null |
mp-1080193 | [
"N",
"Mo"
] | [
42,
42,
7,
7,
7,
7
] | 6 | 2 | [
[
0.5,
0.5,
0
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[
0,
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[
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[
0.8883529901504517,
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0... | {
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"c": 2.7674601078033447,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | MoN2 | hard_negative | false | null | 0 | 0.259411 | -0.1112 | true | [
"metallic"
] | null |
mp-1080493 | [
"Y",
"Au"
] | [
39,
39,
39,
39,
39,
39,
79,
79,
79,
79
] | 10 | 2 | [
[
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[
0,
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[
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[
0.6611660718917847,
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0... | {
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"c": 3.8093645572662354,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | Y3Au2 | hard_negative | false | null | 0 | 0.049819 | -0.770849 | true | [
"metallic"
] | null |
mp-1087230 | [
"Si",
"Mo"
] | [
14,
14,
14,
14,
42,
42,
42,
42,
42,
42
] | 10 | 2 | [
[
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0
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[
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[
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[
... | {
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"c": 3.296760082244873,
"alpha": 90,
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"gamma": 90
} | 127 | Si2Mo3 | hard_negative | false | null | 0 | 0.144741 | -0.259978 | true | [
"metallic"
] | null |
mp-1103522 | [
"Ga",
"W"
] | [
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
74,
74,
74,
74
] | 14 | 2 | [
[
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[
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[
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],
... | {
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"c": 2.7346251010894775,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | Ga5W2 | hard_negative | false | null | 0 | 0.058192 | 0.058192 | true | [
"metallic"
] | null |
mp-1104441 | [
"N",
"Cs"
] | [
55,
55,
55,
55,
7,
7,
7,
7,
7,
7,
7,
7
] | 12 | 2 | [
[
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],
[
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[
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[
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... | {
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"alpha": 90,
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} | 127 | CsN2 | hard_negative | false | null | 0 | 0.616951 | 0.424191 | true | [
"metallic"
] | null |
mp-1105078 | [
"In",
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] | [
72,
72,
72,
72,
72,
72,
49,
49,
49,
49,
49,
49,
49,
49
] | 14 | 2 | [
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0
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[
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} | 127 | Hf3In4 | hard_negative | false | null | 0 | 0.076612 | -0.120388 | true | [
"metallic"
] | null |
mp-1105563 | [
"B",
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64,
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5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
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} | 127 | GdB4 | hard_negative | false | null | 0 | 0 | -0.643722 | true | [
"metallic"
] | null |
mp-11272 | [
"Be",
"Nb"
] | [
4,
4,
4,
4,
41,
41,
41,
41,
41,
41
] | 10 | 2 | [
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[
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"alpha": 90,
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} | 127 | Be2Nb3 | hard_negative | false | null | 0 | 0 | -0.134876 | true | [
"metallic"
] | null |
mp-11288 | [
"Ca",
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] | [
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20,
20,
20,
20,
20,
80,
80,
80,
80
] | 10 | 2 | [
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[
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0... | {
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"alpha": 90,
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} | 127 | Ca3Hg2 | hard_negative | false | null | 0 | 0 | -0.505499 | true | [
"metallic"
] | null |
mp-11393 | [
"Ga",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
31,
31,
31,
31
] | 10 | 2 | [
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[
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0... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | Nb3Ga2 | hard_negative | false | null | 0 | 0 | -0.451535 | true | [
"metallic"
] | null |
mp-1181673 | [
"Ga",
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] | [
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31,
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31,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
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"alpha": 90,
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} | 127 | GaPt3 | hard_negative | false | null | 0 | 0.12827 | -0.315892 | true | [
"metallic"
] | null |
mp-1182870 | [
"Al",
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13,
13,
13,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
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78
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[
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"gamma": 90
} | 127 | AlPt3 | hard_negative | false | null | 0 | 0.184205 | -0.568921 | true | [
"metallic"
] | null |
mp-1188425 | [
"B",
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5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
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5
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[
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"alpha": 90,
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} | 127 | NpB4 | hard_negative | false | null | 0 | 0 | -0.573136 | true | [
"metallic"
] | null |
mp-1203655 | [
"O",
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14,
14,
14,
14,
14,
14,
8,
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8,
... | 144 | 2 | [
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[
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0.8131030201911926... | {
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} | 127 | SiO2 | general_inorganic | false | null | 5.4771 | 0.030772 | -3.242059 | false | [
"oxide",
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] | null |
mp-1205418 | [
"B",
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5,
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5,
5,
5,
5,
5,
5,
5,
5,
5,
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74,
74,
74,
74
] | 20 | 2 | [
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[
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0.5... | {
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"alpha": 90,
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} | 127 | B4W | hard_negative | false | null | 0 | 0.700978 | 0.508535 | true | [
"metallic"
] | null |
mp-1207024 | [
"Si",
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] | [
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40,
40,
40,
40,
40,
14,
14,
14,
14
] | 10 | 2 | [
[
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[
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... | {
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} | 127 | Zr3Si2 | hard_negative | false | null | 0 | 0 | -0.932347 | true | [
"metallic"
] | null |
mp-1213975 | [
"B",
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] | [
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5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 20 | 2 | [
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[
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[
... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | CaB4 | hard_negative | false | null | 0 | 0 | -0.460647 | true | [
"metallic"
] | null |
mp-1222413 | [
"Li",
"B"
] | [
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3,
3,
3,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 16 | 2 | [
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[
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[
... | {
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"c": 4.141057014465332,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | LiB3 | hard_negative | true | 4 | 0.0919 | 0 | -0.285529 | false | [
"li"
] | null |
mp-1239172 | [
"O",
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] | [
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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8,
8... | 152 | 2 | [
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[
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[
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... | {
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"c": 3.840761184692383,
"alpha": 90,
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"gamma": 90
} | 127 | Mo5O14 | hard_negative | false | null | 0 | 0.017613 | -1.923448 | true | [
"oxide",
"metallic"
] | null |
mp-12543 | [
"Pd",
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] | [
66,
66,
66,
66,
66,
66,
46,
46,
46,
46
] | 10 | 2 | [
[
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[
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[
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0... | {
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"alpha": 90,
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"gamma": 90
} | 127 | Dy3Pd2 | hard_negative | false | null | 0 | 0 | -0.76164 | true | [
"metallic"
] | null |
mp-12544 | [
"Pd",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
46,
46,
46,
46
] | 10 | 2 | [
[
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[
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],
[
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... | {
"a": 7.672779560089111,
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"alpha": 90,
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"gamma": 90
} | 127 | Ho3Pd2 | hard_negative | false | null | 0 | 0.00616 | -0.772708 | true | [
"metallic"
] | null |
mp-12545 | [
"Pd",
"Er"
] | [
68,
68,
68,
68,
68,
68,
46,
46,
46,
46
] | 10 | 2 | [
[
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[
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[
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],
[
0,
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... | {
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"c": 3.9288103580474854,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | Er3Pd2 | hard_negative | false | null | 0 | 0 | -0.781113 | true | [
"metallic"
] | null |
mp-12569 | [
"B",
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] | [
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59,
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5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
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5,
5,
5
] | 20 | 2 | [
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[
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0.5
... | {
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"c": 4.146309852600098,
"alpha": 90,
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"gamma": 90
} | 127 | PrB4 | hard_negative | false | null | 0 | 0 | -0.607815 | true | [
"metallic"
] | null |
mp-13415 | [
"B",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
5,
5,
5,
5
] | 10 | 2 | [
[
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[
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],
[
0.6773254871368408,
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0.5... | {
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"c": 3.290599822998047,
"alpha": 90,
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"gamma": 90
} | 127 | Ta3B2 | hard_negative | false | null | 0 | 0 | -0.722263 | true | [
"metallic"
] | null |
mp-13427 | [
"Sr",
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] | [
38,
38,
38,
38,
38,
38,
80,
80,
80,
80
] | 10 | 2 | [
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],
[
0.15272760391235352,
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0.5... | {
"a": 9.01208209991455,
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"c": 4.494163990020752,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | Sr3Hg2 | hard_negative | false | null | 0 | 0 | -0.442385 | true | [
"metallic"
] | null |
mp-1632 | [
"B",
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] | [
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5,
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5,
5,
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5
] | 20 | 2 | [
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0
],
[
0.683034360408783,
0.816965639591217,
0
],
[
0.31696563959121704,
0.18303436040878296,
0
],
[
0.816965639591217,
0.31696563959121704,
0
],
[
0.9117912650108337,
0.5882087349891663,
0.5
],
... | {
"a": 7.239315986633301,
"b": 7.239315986633301,
"c": 4.1205878257751465,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | NdB4 | hard_negative | false | null | 0 | 0 | -0.631637 | true | [
"metallic"
] | null |
mp-16756 | [
"Ga",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
31,
31,
31,
31
] | 10 | 2 | [
[
0.8244456052780151,
0.6755543947219849,
0.5
],
[
0.32444560527801514,
0.8244456052780151,
0.5
],
[
0.17555439472198486,
0.32444560527801514,
0.5
],
[
0.6755543947219849,
0.17555439472198486,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
... | {
"a": 6.858797073364258,
"b": 6.858797073364258,
"c": 3.4965403079986572,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | Ta3Ga2 | hard_negative | false | null | 0 | 0 | -0.355872 | true | [
"metallic"
] | null |
mp-1974 | [
"B",
"Ce"
] | [
58,
58,
58,
58,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 20 | 2 | [
[
0.6869417428970337,
0.1869417130947113,
0
],
[
0.1869417130947113,
0.3130582869052887,
0
],
[
0.8130582571029663,
0.6869417428970337,
0
],
[
0.3130582869052887,
0.8130582571029663,
0
],
[
0.8243039846420288,
0.9615423679351807,
0.5
],
... | {
"a": 7.176779270172119,
"b": 7.176779270172119,
"c": 4.074039459228516,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | CeB4 | hard_negative | false | null | 0 | 0 | -0.667627 | true | [
"metallic"
] | null |
mp-1985644 | [
"Ga",
"Gd"
] | [
64,
64,
64,
64,
64,
64,
31,
31,
31,
31
] | 10 | 2 | [
[
0.17331400513648987,
0.32668599486351013,
0
],
[
0.8266860246658325,
0.6733139753341675,
0
],
[
0.6733139753341675,
0.17331400513648987,
0
],
[
0.32668599486351013,
0.8266860246658325,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
... | {
"a": 7.715606212615967,
"b": 7.715606212615967,
"c": 4.373560905456543,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | Gd3Ga2 | hard_negative | false | null | 0 | 0 | -0.509123 | true | [
"metallic"
] | null |
mp-19984 | [
"B",
"Tb"
] | [
65,
65,
65,
65,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 20 | 2 | [
[
0.6390169858932495,
0.1390170007944107,
0
],
[
0.8609830141067505,
0.6390169858932495,
0
],
[
0.1390170007944107,
0.3609830141067505,
0
],
[
0.3609830141067505,
0.8609830141067505,
0
],
[
0.44414201378822327,
0.37203601002693176,
0
],
... | {
"a": 8.52122688293457,
"b": 8.52122688293457,
"c": 4.2017059326171875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | TbB4 | hard_negative | false | null | 0 | 1.139701 | 0.465819 | true | [
"metallic"
] | null |
mp-20405 | [
"V",
"Ga"
] | [
23,
23,
23,
23,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 14 | 2 | [
[
0.17948542535305023,
0.6794854402542114,
0.5
],
[
0.6794854402542114,
0.8205145597457886,
0.5
],
[
0.32051458954811096,
0.17948542535305023,
0.5
],
[
0.8205145597457886,
0.32051458954811096,
0.5
],
[
0.7068639397621155,
0.5616387128829956,
... | {
"a": 8.904555320739746,
"b": 8.904555320739746,
"c": 2.6570687294006348,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | V2Ga5 | hard_negative | false | null | 0 | 0 | -0.269419 | true | [
"metallic"
] | null |
mp-20433 | [
"Ti",
"In"
] | [
22,
22,
22,
22,
22,
22,
49,
49,
49,
49,
49,
49,
49,
49
] | 14 | 2 | [
[
0.3236730098724365,
0.17632700502872467,
0.5
],
[
0.8236730098724365,
0.3236730098724365,
0.5
],
[
0.17632700502872467,
0.6763269901275635,
0.5
],
[
0,
0.5,
0
],
[
0.6763269901275635,
0.8236730098724365,
0.5
],
[
0.5,
0,
0... | {
"a": 9.994025230407715,
"b": 9.994025230407715,
"c": 2.9886488914489746,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | Ti3In4 | hard_negative | false | null | 0 | 0.093613 | -0.025798 | true | [
"metallic"
] | null |
mp-20467 | [
"B",
"Pu"
] | [
94,
94,
94,
94,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 20 | 2 | [
[
0.8135848641395569,
0.3135848939418793,
0
],
[
0.6864151358604431,
0.8135848641395569,
0
],
[
0.3135848939418793,
0.18641512095928192,
0
],
[
0.18641512095928192,
0.6864151358604431,
0
],
[
0.03814141824841499,
0.17778387665748596,
0.5
... | {
"a": 7.127777576446533,
"b": 7.127777576446533,
"c": 4.048924922943115,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | PuB4 | hard_negative | false | null | 0 | 0 | -0.597323 | true | [
"metallic"
] | null |
mp-20689 | [
"B",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
5,
5,
5,
5
] | 10 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.32173269987106323,
0.8217326998710632,
0.5
],
[
0.8217326998710632,
0.6782673001289368,
0.5
],
[
0.17826728522777557,
0.32173269987106323,
0.5
],
[
0.6782673001289368,
0.17826728522777557,
0... | {
"a": 6.232787609100342,
"b": 6.232787609100342,
"c": 3.311467170715332,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | Nb3B2 | hard_negative | false | null | 0 | 0 | -0.672688 | true | [
"metallic"
] | null |
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