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-1924816 | [
"F",
"Cr"
] | [
24,
24,
24,
24,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 20 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.8301485180854797,
0.33014848828315735,
0.11483850330114365
],
[
0.33014848828315735,
0.8301485180854797,
0.38516148924827576
],
[
0.6698514819145203... | {
"a": 5.504826068878174,
"b": 5.504826068878174,
"c": 10.246651649475098,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | CrF4 | general_inorganic | false | null | 1.3156 | 0.349548 | -2.257202 | false | [
"halide"
] | null |
mp-1989 | [
"Si",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 32 | 2 | [
[
0.8349930644035339,
0.6650069355964661,
0.35010263323783875
],
[
0.6650069355964661,
0.16500695049762726,
0.35010263323783875
],
[
0.33499303460121155,
0.8349930644035339,
0.35010263323783875
],
[
0.8349930644035339,
0.33499303460121155,
0.14989738166332... | {
"a": 6.53004264831543,
"b": 6.53004264831543,
"c": 11.870779037475586,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Ta5Si3 | hard_negative | false | null | 0 | 0 | -0.655007 | true | [
"metallic"
] | null |
mp-1992 | [
"Ru",
"Pu"
] | [
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44
] | 32 | 2 | [
[
0.21808549761772156,
0.08795549720525742,
0
],
[
0.781914472579956,
0.9120445251464844,
0
],
[
0.5879554748535156,
0.28191450238227844,
0.5
],
[
0.412044495344162,
0.718085527420044,
0.5
],
[
0.5879554748535156,
0.718085527420044,
0
],
... | {
"a": 10.822874069213867,
"b": 10.822874069213867,
"c": 5.669095993041992,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Pu5Ru3 | hard_negative | false | null | 0 | 0.298662 | 0.298662 | true | [
"metallic"
] | null |
mp-19974 | [
"Ag",
"In"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
47,
47,
47,
47
] | 12 | 2 | [
[
0.3454360067844391,
0.15456397831439972,
0
],
[
0.6545639634132385,
0.15456397831439972,
0.5
],
[
0.3454360067844391,
0.8454360365867615,
0.5
],
[
0.6545639634132385,
0.8454360365867615,
0
],
[
0.8454360365867615,
0.6545639634132385,
0.5
... | {
"a": 6.942999839782715,
"b": 6.942999839782715,
"c": 5.574802398681641,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | In2Ag | hard_negative | false | null | 0 | 0 | -0.050005 | true | [
"metallic"
] | null |
mp-20086 | [
"Mn",
"Sn"
] | [
25,
25,
25,
25,
50,
50,
50,
50,
50,
50,
50,
50
] | 12 | 2 | [
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.5,
0.5,
0.25
],
[
0.5,
0.5,
0.75
],
[
0.6637380123138428,
0.16373799741268158,
0
],
[
0.8362619876861572,
0.3362619876861572,
0.5
],
[
0.8362619876861572,
0.6637380123138428,
... | {
"a": 6.6223978996276855,
"b": 6.6223978996276855,
"c": 5.42252779006958,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | MnSn2 | hard_negative | false | null | 0 | 0.00967 | 0.00967 | true | [
"metallic"
] | null |
mp-20155 | [
"Co",
"Sn"
] | [
27,
27,
27,
27,
50,
50,
50,
50,
50,
50,
50,
50
] | 12 | 2 | [
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.5,
0.5,
0.75
],
[
0.5,
0.5,
0.25
],
[
0.16662916541099548,
0.3333708345890045,
0
],
[
0.8333708643913269,
0.3333708345890045,
0.5
],
[
0.3333708345890045,
0.16662916541099548,
... | {
"a": 6.304460048675537,
"b": 6.304460048675537,
"c": 5.4505228996276855,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | CoSn2 | hard_negative | false | null | 0 | 0.012928 | -0.051801 | true | [
"metallic"
] | null |
mp-20318 | [
"B",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
5,
5,
5,
5
] | 12 | 2 | [
[
0.6634625196456909,
0.16346248984336853,
0.5
],
[
0.33653751015663147,
0.16346248984336853,
0
],
[
0.6634625196456909,
0.8365374803543091,
0
],
[
0.33653751015663147,
0.8365374803543091,
0.5
],
[
0.16346248984336853,
0.6634625196456909,
0... | {
"a": 5.072478771209717,
"b": 5.072478771209717,
"c": 4.102570533752441,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Mn2B | hard_negative | false | null | 0 | 0.098453 | -0.253669 | true | [
"metallic"
] | null |
mp-20320 | [
"In",
"Te"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
52,
52,
52,
52,
52,
52,
52,
52
] | 16 | 2 | [
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0.25
],
[
0.5,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0.6791762709617615,
0.179176241159... | {
"a": 8.617650032043457,
"b": 8.617650032043457,
"c": 7.201079368591309,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | InTe | hard_negative | false | null | 0 | 0.038632 | -0.384689 | true | [
"metallic"
] | null |
mp-20599 | [
"Pd",
"Pb"
] | [
46,
46,
46,
46,
82,
82,
82,
82,
82,
82,
82,
82
] | 12 | 2 | [
[
0,
0,
0.25
],
[
0.5,
0.5,
0.25
],
[
0.5,
0.5,
0.75
],
[
0,
0,
0.75
],
[
0.6630427241325378,
0.8369572758674622,
0
],
[
0.8369572758674622,
0.33695727586746216,
0
],
[
0.8369572758674622,
0.6630427241325378,
... | {
"a": 6.94147253036499,
"b": 6.94147253036499,
"c": 5.901887893676758,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | PdPb2 | hard_negative | false | null | 0 | 0 | -0.207995 | true | [
"metallic"
] | null |
mp-21108 | [
"Fe",
"U"
] | [
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
26,
26,
26,
26
] | 28 | 2 | [
[
0.593909502029419,
0.09390950202941895,
0
],
[
0.593909502029419,
0.906090497970581,
0.5
],
[
0.40609049797058105,
0.09390950202941895,
0.5
],
[
0.40609049797058105,
0.906090497970581,
0
],
[
0.3992784917354584,
0.282432496547699,
0
],
... | {
"a": 10.141393661499023,
"b": 10.141393661499023,
"c": 5.253242015838623,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | U6Fe | hard_negative | false | null | 0 | 0.016315 | -0.005494 | true | [
"metallic"
] | null |
mp-21117 | [
"Fe",
"Ge"
] | [
26,
26,
26,
26,
32,
32,
32,
32,
32,
32,
32,
32
] | 12 | 2 | [
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.5,
0.5,
0.25
],
[
0.5,
0.5,
0.75
],
[
0.65489262342453,
0.15489260852336884,
0.5
],
[
0.84510737657547,
0.65489262342453,
0.5
],
[
0.65489262342453,
0.84510737657547,
0
]... | {
"a": 5.9191131591796875,
"b": 5.9191131591796875,
"c": 4.902805805206299,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | FeGe2 | hard_negative | false | null | 0 | 0.018092 | -0.063339 | true | [
"metallic"
] | null |
mp-21318 | [
"Pt",
"Pb"
] | [
78,
78,
78,
78,
82,
82,
82,
82,
82,
82,
82,
82
] | 12 | 2 | [
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.5,
0.5,
0.25
],
[
0.5,
0.5,
0.75
],
[
0.6606607437133789,
0.1606607437133789,
0.5
],
[
0.8393392562866211,
0.6606607437133789,
0.5
],
[
0.6606607437133789,
0.8393392562866211,
... | {
"a": 7.021775722503662,
"b": 7.021775722503662,
"c": 5.811978816986084,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | PtPb2 | hard_negative | false | null | 0 | 0.059663 | -0.170389 | true | [
"metallic"
] | null |
mp-21428 | [
"In",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
90,
49,
49,
49,
49
] | 12 | 2 | [
[
0.6525670289993286,
0.1525670289993286,
0.5
],
[
0.3474329710006714,
0.1525670289993286,
0
],
[
0.6525670289993286,
0.8474329710006714,
0
],
[
0.3474329710006714,
0.8474329710006714,
0.5
],
[
0.1525670289993286,
0.6525670289993286,
0
],... | {
"a": 7.843085289001465,
"b": 7.843085289001465,
"c": 6.02276611328125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Th2In | hard_negative | false | null | 0 | 0 | -0.279928 | true | [
"metallic"
] | null |
mp-22142 | [
"Si",
"Se"
] | [
14,
14,
14,
14,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
[
0.5,
0,
0.75
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.3487957715988159,
0.15120424330234528,
0
],
[
0.6512042284011841,
0.15120424330234528,
0.5
],
[
0.6512042284011841,
0.8487957715988159,
... | {
"a": 8.140304565429688,
"b": 8.140304565429688,
"c": 5.917592525482178,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | SiSe2 | general_inorganic | false | null | 1.9377 | 0.010613 | -0.507961 | false | null | null |
mp-2233 | [
"Ag",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
90,
47,
47,
47,
47
] | 12 | 2 | [
[
0.34505006670951843,
0.8450500965118408,
0.5
],
[
0.6549499034881592,
0.8450500965118408,
0
],
[
0.6549499034881592,
0.15494991838932037,
0.5
],
[
0.34505006670951843,
0.15494991838932037,
0
],
[
0.8450500965118408,
0.34505006670951843,
0... | {
"a": 7.616951942443848,
"b": 7.616951942443848,
"c": 5.8127055168151855,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Th2Ag | hard_negative | false | null | 0 | 0.018752 | -0.064178 | true | [
"metallic"
] | null |
mp-22752 | [
"Fe",
"Sn"
] | [
26,
26,
26,
26,
50,
50,
50,
50,
50,
50,
50,
50
] | 12 | 2 | [
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.5,
0.5,
0.25
],
[
0.5,
0.5,
0.75
],
[
0.6614140272140503,
0.1614139974117279,
0
],
[
0.3385860025882721,
0.8385859727859497,
0
],
[
0.3385860025882721,
0.1614139974117279,
... | {
"a": 6.609891891479492,
"b": 6.609891891479492,
"c": 5.330485820770264,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | FeSn2 | hard_negative | false | null | 0 | 0.013997 | 0.012181 | true | [
"metallic"
] | null |
mp-22795 | [
"Au",
"Pb"
] | [
82,
82,
82,
82,
82,
82,
82,
82,
79,
79,
79,
79
] | 12 | 2 | [
[
0.6596073508262634,
0.15960733592510223,
0.5
],
[
0.6596073508262634,
0.8403926491737366,
0
],
[
0.34039267897605896,
0.15960733592510223,
0
],
[
0.34039267897605896,
0.8403926491737366,
0.5
],
[
0.15960733592510223,
0.6596073508262634,
0... | {
"a": 7.426529884338379,
"b": 7.426529884338379,
"c": 5.71526575088501,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Pb2Au | hard_negative | false | null | 0 | 0 | -0.089213 | true | [
"metallic"
] | null |
mp-23180 | [
"In",
"Bi"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | 32 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.646201491355896,
0.1462015062570572,
0.16577349603176117
],
[
0.853798508644104,
0.646201491355896,
0.16577349603176117
],
[
0.1462015062570572,
0.353798508644104,
0.16577349603176117
],
[
0.6462014... | {
"a": 8.425031661987305,
"b": 8.425031661987305,
"c": 13.473416328430176,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | In5Bi3 | hard_negative | false | null | 0 | 0.054581 | 0.000891 | true | [
"metallic"
] | null |
mp-2387 | [
"Zn",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
90,
30,
30,
30,
30
] | 12 | 2 | [
[
0.34205639362335205,
0.842056393623352,
0.5
],
[
0.34205639362335205,
0.15794359147548676,
0
],
[
0.657943606376648,
0.15794359147548676,
0.5
],
[
0.657943606376648,
0.842056393623352,
0
],
[
0.842056393623352,
0.34205639362335205,
0
],... | {
"a": 7.632112503051758,
"b": 7.632112503051758,
"c": 5.554609775543213,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Th2Zn | hard_negative | false | null | 0 | 0 | -0.168446 | true | [
"metallic"
] | null |
mp-2501 | [
"B",
"Mo"
] | [
5,
5,
5,
5,
42,
42,
42,
42,
42,
42,
42,
42
] | 12 | 2 | [
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.5,
0.5,
0.25
],
[
0.5,
0.5,
0.75
],
[
0.6699724793434143,
0.8300275206565857,
0.5
],
[
0.8300275206565857,
0.3300274908542633,
0.5
],
[
0.8300275206565857,
0.6699724793434143,
... | {
"a": 5.546363353729248,
"b": 5.546363353729248,
"c": 4.74783992767334,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | BMo2 | hard_negative | false | null | 0 | 0.027146 | -0.322163 | true | [
"metallic"
] | null |
mp-2536 | [
"B",
"Ni"
] | [
28,
28,
28,
28,
28,
28,
28,
28,
5,
5,
5,
5
] | 12 | 2 | [
[
0.3311325013637543,
0.16886748373508453,
0.5
],
[
0.3311325013637543,
0.8311325311660767,
0
],
[
0.6688674688339233,
0.8311325311660767,
0.5
],
[
0.16886748373508453,
0.6688674688339233,
0.5
],
[
0.8311325311660767,
0.6688674688339233,
0
... | {
"a": 4.92692232131958,
"b": 4.92692232131958,
"c": 4.213044166564941,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Ni2B | hard_negative | false | null | 0 | 0 | -0.282654 | true | [
"metallic"
] | null |
mp-2666 | [
"Cr",
"Sb"
] | [
24,
24,
24,
24,
51,
51,
51,
51,
51,
51,
51,
51
] | 12 | 2 | [
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.5,
0.5,
0.75
],
[
0.5,
0.5,
0.25
],
[
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0.15927399694919586,
0.5
],
[
0.15927399694919586,
0.34072598814964294,
0.5
],
[
0.34072598814964294,
0.15927399694919... | {
"a": 6.527842044830322,
"b": 6.527842044830322,
"c": 5.770472049713135,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | CrSb2 | hard_negative | false | null | 0 | 0.050827 | 0.004594 | true | [
"metallic"
] | null |
mp-2783 | [
"Si",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
14,
14,
14,
14
] | 12 | 2 | [
[
0.16359320282936096,
0.33640679717063904,
0.5
],
[
0.8364067673683167,
0.33640679717063904,
0
],
[
0.33640679717063904,
0.16359320282936096,
0
],
[
0.6635932326316833,
0.16359320282936096,
0.5
],
[
0.6635932326316833,
0.8364067673683167,
... | {
"a": 6.175525665283203,
"b": 6.175525665283203,
"c": 5.0472822189331055,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Ta2Si | hard_negative | false | null | 0 | 0 | -0.594205 | true | [
"metallic"
] | null |
mp-2786 | [
"Ca",
"Zn"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 32 | 2 | [
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
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0.1711960732936859,
0.14665156602859497
],
[
0.8288039565086365,
0.6711960434913635,
0.14665156602859497
],
[
0.1711960732936859,
0.3288039267063141,
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],
[
0... | {
"a": 7.862173557281494,
"b": 7.862173557281494,
"c": 15.264739990234375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Ca5Zn3 | hard_negative | false | null | 0 | 0 | -0.200852 | true | [
"metallic"
] | null |
mp-2848 | [
"Ir",
"Pu"
] | [
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 32 | 2 | [
[
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0,
0.75
],
[
0.5,
0,
0.25
],
[
0.5824750065803528,
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0
],
[
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0.5
],
[
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0.08247499912977219,
0.5
],
[
0.4175249934196472,
0.7209619879722595,
... | {
"a": 11.145593643188477,
"b": 11.145593643188477,
"c": 5.582608222961426,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Pu5Ir3 | hard_negative | false | null | 0 | 0 | -0.135641 | true | [
"metallic"
] | null |
mp-2851 | [
"V",
"Sb"
] | [
23,
23,
23,
23,
51,
51,
51,
51,
51,
51,
51,
51
] | 12 | 2 | [
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.5,
0.5,
0.75
],
[
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0.5,
0.25
],
[
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0.5
],
[
0.3442552387714386,
0.8442552089691162,
0.5
],
[
0.3442552387714386,
0.1557447761297226,
... | {
"a": 6.560161113739014,
"b": 6.560161113739014,
"c": 5.628536224365234,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | VSb2 | hard_negative | false | null | 0 | 0.056161 | -0.060839 | true | [
"metallic"
] | null |
mp-30368 | [
"Ca",
"Au"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32 | 2 | [
[
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0.32965147495269775,
0.14388886094093323
],
[
0.32965147495269775,
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],
[
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0.3561111390590668
],
[
0.8296514749526978,
0.6703485250473022,
0.3561111390590668... | {
"a": 7.826051235198975,
"b": 7.826051235198975,
"c": 14.561198234558105,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Ca5Au3 | hard_negative | false | null | 0 | 0 | -0.712112 | true | [
"metallic"
] | null |
mp-30371 | [
"Cd",
"Au"
] | [
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32 | 2 | [
[
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0
],
[
0.5795096755027771,
0.2749595046043396,
0
],
[
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[
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],
[
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0.5
... | {
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"b": 10.802102088928223,
"c": 5.462269306182861,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Cd5Au3 | hard_negative | false | null | 0 | 0 | -0.200186 | true | [
"metallic"
] | null |
mp-30562 | [
"Sc",
"Co"
] | [
21,
21,
21,
21,
21,
21,
21,
21,
27,
27,
27,
27
] | 12 | 2 | [
[
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0.8215873837471008,
0
],
[
0.17841264605522156,
0.32158735394477844,
0
],
[
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0.5
],
[
0.32158735394477844,
0.17841264605522156,
0.5
],
[
0.8215873837471008,
0.32158735394477844,
... | {
"a": 6.282562255859375,
"b": 6.282562255859375,
"c": 5.627449035644531,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Sc2Co | hard_negative | false | null | 0 | 0.066574 | -0.127597 | true | [
"metallic"
] | null |
mp-30571 | [
"Au",
"Tl"
] | [
81,
81,
81,
81,
81,
81,
81,
81,
79,
79,
79,
79
] | 12 | 2 | [
[
0.654651403427124,
0.1546514332294464,
0.5
],
[
0.654651403427124,
0.845348596572876,
0
],
[
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0
],
[
0.3453485667705536,
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0.5
],
[
0.1546514332294464,
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0
],
[
... | {
"a": 7.349937438964844,
"b": 7.349937438964844,
"c": 5.69072961807251,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Tl2Au | hard_negative | false | null | 0 | 0 | -0.045777 | true | [
"metallic"
] | null |
mp-30572 | [
"Ga",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
31,
31,
31,
31
] | 12 | 2 | [
[
0.6535382270812988,
0.15353824198246002,
0
],
[
0.6535382270812988,
0.8464617729187012,
0.5
],
[
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0.15353824198246002,
0.5
],
[
0.34646177291870117,
0.8464617729187012,
0
],
[
0.15353824198246002,
0.6535382270812988,
0... | {
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"b": 6.678279399871826,
"c": 5.240858554840088,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Hf2Ga | hard_negative | false | null | 0 | 0 | -0.46835 | true | [
"metallic"
] | null |
mp-30660 | [
"Ga",
"Pd"
] | [
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
46,
46,
46,
46
] | 24 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.1453276425600052,
0.645327627658844,
0.14001809060573578
],
[
0.3546723425388336,
0.1453276425600052,
0.14001809060573578
],
[
0.645327627658844,
0.854672372341156,
0.14001809060573578
],
[
0.145327... | {
"a": 6.450958728790283,
"b": 6.450958728790283,
"c": 9.876230239868164,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Ga5Pd | hard_negative | false | null | 0 | 0.003866 | -0.224304 | true | [
"metallic"
] | null |
mp-30666 | [
"Sc",
"Ga"
] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
31,
31,
31,
31,
31,
... | 80 | 2 | [
[
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0.2962283790111542,
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],
[
0.06642267853021622,
0.20377162098884583,
0.6360461115837097
],
[
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0.3639538884162903
],
[
0.2962283790111542,
0.566422700881958,
0.13604611158370972
... | {
"a": 10.835280418395996,
"b": 10.835280418395996,
"c": 13.90715217590332,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Sc3Ga2 | hard_negative | false | null | 0 | 0 | -0.637127 | true | [
"metallic"
] | null |
mp-30704 | [
"Ga",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 32 | 2 | [
[
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0,
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],
[
0.5,
0,
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],
[
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0
],
[
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0.5
],
[
0.23324599862098694,
0.07780200242996216,
0.5
],
[
0.42219799757003784,
0.7332460284233093,
... | {
"a": 10.564711570739746,
"b": 10.564711570739746,
"c": 5.069756031036377,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Nb5Ga3 | hard_negative | false | null | 0 | 0.253059 | -0.170255 | true | [
"metallic"
] | null |
mp-30723 | [
"Hg",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
90,
80,
80,
80,
80
] | 12 | 2 | [
[
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0.15369495749473572,
0.5
],
[
0.6536949276924133,
0.8463050723075867,
0
],
[
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0
],
[
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0.5
],
[
0.15369495749473572,
0.6536949276924133,
0
... | {
"a": 7.7931742668151855,
"b": 7.7931742668151855,
"c": 5.869035720825195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Th2Hg | hard_negative | false | null | 0 | 0 | -0.203607 | true | [
"metallic"
] | null |
mp-30823 | [
"Os",
"Pu"
] | [
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76
] | 32 | 2 | [
[
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],
[
0.5,
0,
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[
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],
[
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0
],
[
0.4129660129547119,
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0
],
[
0.78056401014328,
0.08703400194644928,
0.5
... | {
"a": 10.963879585266113,
"b": 10.963879585266113,
"c": 5.541490077972412,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Pu5Os3 | hard_negative | false | null | 0 | 0.381324 | 0.381324 | true | [
"metallic"
] | null |
mp-31154 | [
"Ca",
"Hg"
] | [
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20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
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20,
20,
20,
20,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80
] | 32 | 2 | [
[
0,
0,
0
],
[
0.5,
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0
],
[
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],
[
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],
[
0.6653978824615479,
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0.14583095908164978
],
[
0.... | {
"a": 8.225615501403809,
"b": 8.225615501403809,
"c": 14.560720443725586,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Ca5Hg3 | hard_negative | false | null | 0 | 0.008761 | -0.473388 | true | [
"metallic"
] | null |
mp-31172 | [
"Ca",
"Ag"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47
] | 32 | 2 | [
[
0,
0,
0
],
[
0.5,
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0
],
[
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],
[
0.330243319272995,
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],
[
0.6697567105293274,
0.8302432894706726,
0.14499391615390778
],
[
0.1697... | {
"a": 7.963234901428223,
"b": 7.963234901428223,
"c": 14.981168746948242,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Ca5Ag3 | hard_negative | false | null | 0 | 0 | -0.254755 | true | [
"metallic"
] | null |
mp-31219 | [
"Si",
"W"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 32 | 2 | [
[
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],
[
0,
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[
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0
],
[
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],
[
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0.5
],
[
0.3322279751300812,
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0
... | {
"a": 9.630897521972656,
"b": 9.630897521972656,
"c": 4.940908432006836,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Si3W5 | hard_negative | false | null | 0 | 0.025065 | -0.143622 | true | [
"metallic"
] | null |
mp-321 | [
"Rh",
"Pb"
] | [
45,
45,
45,
45,
82,
82,
82,
82,
82,
82,
82,
82
] | 12 | 2 | [
[
0,
0,
0.25
],
[
0,
0,
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[
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],
[
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],
[
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0
],
[
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0
],
[
0.8346148133277893,
0.6653851866722107,
... | {
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"b": 6.732428073883057,
"c": 5.886842727661133,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | RhPb2 | hard_negative | false | null | 0 | 0.008055 | -0.103205 | true | [
"metallic"
] | null |
mp-322 | [
"S",
"Tl"
] | [
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81,
81,
81,
81,
81,
81,
81,
16,
16,
16,
16,
16,
16,
16,
16
] | 16 | 2 | [
[
0,
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[
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[
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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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],
[
0.17147399485111237,
0.67147397994... | {
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"c": 6.912292003631592,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | TlS | general_inorganic | false | null | 0.474 | 0.051496 | -0.45072 | false | [
"sulfide"
] | null |
mp-328 | [
"Ni",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
28,
28,
28,
28
] | 12 | 2 | [
[
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0.6644085049629211,
0.5
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[
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[
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0.5
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[
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0... | {
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"c": 5.239877223968506,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Zr2Ni | hard_negative | false | null | 0 | 0 | -0.323065 | true | [
"metallic"
] | null |
mp-493 | [
"B",
"Co"
] | [
27,
27,
27,
27,
27,
27,
27,
27,
5,
5,
5,
5
] | 12 | 2 | [
[
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0
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[
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[
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0
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],
[
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0.5
... | {
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"b": 4.946919918060303,
"c": 4.267154216766357,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Co2B | hard_negative | false | null | 0 | 0.023685 | -0.174664 | true | [
"metallic"
] | null |
mp-510219 | [
"Ru",
"Sn"
] | [
50,
50,
50,
50,
50,
50,
50,
50,
44,
44,
44,
44
] | 12 | 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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0.5
],
[
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0.5
... | {
"a": 6.387389183044434,
"b": 6.387389183044434,
"c": 5.774234294891357,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Sn2Ru | hard_negative | false | null | 0 | 0.066703 | -0.093602 | true | [
"metallic"
] | null |
mp-510494 | [
"Sn",
"La"
] | [
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57,
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57,
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57,
57,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 32 | 2 | [
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[
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[
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[
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],
[
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0.9165506958961487,
0
],
[
0.5834493041038513,
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... | {
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"b": 12.853777885437012,
"c": 6.454409599304199,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | La5Sn3 | hard_negative | false | null | 0 | 0 | -0.839946 | true | [
"metallic"
] | null |
mp-510557 | [
"N",
"Cs"
] | [
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55,
55,
55,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 16 | 2 | [
[
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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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0
],
[
0.12723258137702942,
0.3727674186229706,
... | {
"a": 6.578227996826172,
"b": 6.578227996826172,
"c": 8.073543548583984,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | CsN3 | general_inorganic | false | null | 4.2395 | 0 | -0.216855 | false | null | null |
mp-542019 | [
"Ge",
"Np"
] | [
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93,
93,
93,
93,
93,
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93,
93,
93,
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93,
93,
93,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 32 | 2 | [
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[
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[
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[
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[
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0.5
],
[
0.5721179842948914,
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... | {
"a": 10.940777778625488,
"b": 10.940777778625488,
"c": 5.0794358253479,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Np5Ge3 | hard_negative | false | null | 0 | 0.25163 | 0.122504 | true | [
"metallic"
] | null |
mp-542328 | [
"Ga",
"Ce"
] | [
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58,
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58,
58,
58,
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58,
58,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 32 | 2 | [
[
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[
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[
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0
],
[
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[
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0.5
],
[
0.22796116769313812,
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... | {
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"b": 11.820170402526855,
"c": 5.706337928771973,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Ce5Ga3 | hard_negative | false | null | 0 | 0.00421 | -0.477104 | true | [
"metallic"
] | null |
mp-542342 | [
"Ga",
"Dy"
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 32 | 2 | [
[
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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": 14.060955047607422,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Dy5Ga3 | hard_negative | false | null | 0 | 0.012315 | -0.591472 | true | [
"metallic"
] | null |
mp-542484 | [
"Sr",
"Cd"
] | [
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38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
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38,
38,
38,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48
] | 32 | 2 | [
[
0,
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],
[
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],
[
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[
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],
[
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],
[
0... | {
"a": 8.771621704101562,
"b": 8.771621704101562,
"c": 16.413551330566406,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Sr5Cd3 | hard_negative | false | null | 0 | 0 | -0.229375 | true | [
"metallic"
] | null |
mp-554175 | [
"O",
"Si"
] | [
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
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14,
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14,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | [
[
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],
[
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],
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],
[
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0.75
],
[
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... | {
"a": 13.689160346984863,
"b": 13.689160346984863,
"c": 10.485551834106445,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | SiO2 | general_inorganic | false | null | 5.8291 | 0.10395 | -3.168881 | false | [
"oxide",
"silicate"
] | null |
mp-554543 | [
"O",
"Si"
] | [
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
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8,
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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0.3549628257751465,
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]... | {
"a": 10.118345260620117,
"b": 10.118345260620117,
"c": 8.544636726379395,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | SiO2 | general_inorganic | false | null | 5.6129 | 0.021344 | -3.251487 | false | [
"oxide",
"silicate"
] | null |
mp-565 | [
"Rh",
"Sn"
] | [
50,
50,
50,
50,
50,
50,
50,
50,
45,
45,
45,
45
] | 12 | 2 | [
[
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0.6622737646102905,
0.5
],
[
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0.5
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[
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0
],
[
0.33772626519203186,
0.8377262353897095,
0
],
[
0.6622737646102905,
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... | {
"a": 6.4388532638549805,
"b": 6.4388532638549805,
"c": 5.721618175506592,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Sn2Rh | hard_negative | false | null | 0 | 0.046183 | -0.368385 | true | [
"metallic"
] | null |
mp-567735 | [
"Si",
"Nd"
] | [
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60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 32 | 2 | [
[
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],
[
0.32226037979125977,
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],
[
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],
[
0.8222603797912598,
0.6777396202087402,
0.1458991467952728... | {
"a": 7.8258137702941895,
"b": 7.8258137702941895,
"c": 13.92463207244873,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Nd5Si3 | hard_negative | false | null | 0 | 0 | -0.667829 | true | [
"metallic"
] | null |
mp-568 | [
"Ti",
"Sb"
] | [
22,
22,
22,
22,
51,
51,
51,
51,
51,
51,
51,
51
] | 12 | 2 | [
[
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0,
0.25
],
[
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[
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[
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[
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0.5
],
[
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0.5
],
[
0.3479613959789276,
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... | {
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"b": 6.702910900115967,
"c": 5.795977592468262,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | TiSb2 | hard_negative | false | null | 0 | 0 | -0.408971 | true | [
"metallic"
] | null |
mp-568144 | [
"In",
"Dy"
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49
] | 32 | 2 | [
[
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0.5
],
[
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],
[
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0
],
[
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0
],
[
0.4169714152812958,
0.28239917755126953,
0... | {
"a": 12.171895027160645,
"b": 12.171895027160645,
"c": 6.0440216064453125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Dy5In3 | hard_negative | false | null | 0 | 0 | -0.535891 | true | [
"metallic"
] | null |
mp-568195 | [
"Mn",
"U"
] | [
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
25,
25,
25,
25
] | 28 | 2 | [
[
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0
],
[
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0
],
[
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],
[
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0.5
],
[
0.5978530049324036,
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0
... | {
"a": 10.128479957580566,
"b": 10.128479957580566,
"c": 5.300886154174805,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | U6Mn | hard_negative | false | null | 0 | 0.036533 | 0.026662 | true | [
"metallic"
] | null |
mp-568324 | [
"Cr",
"Ge"
] | [
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24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
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24,
24,
24,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 32 | 2 | [
[
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0
],
[
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0.5
],
[
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0
],
[
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],
[
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0.5
],
[
0.5782104730606079,... | {
"a": 9.321335792541504,
"b": 9.321335792541504,
"c": 4.716663837432861,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Cr5Ge3 | hard_negative | false | null | 0 | 0.112521 | 0.112521 | true | [
"metallic"
] | null |
mp-568411 | [
"Ga",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
90,
31,
31,
31,
31
] | 12 | 2 | [
[
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0.5
],
[
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0.5
],
[
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0
],
[
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0
],
[
0.1578485518693924,
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0
],... | {
"a": 7.549479007720947,
"b": 7.549479007720947,
"c": 5.827142238616943,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Th2Ga | hard_negative | false | null | 0 | 0 | -0.414886 | true | [
"metallic"
] | null |
mp-568944 | [
"Yb",
"Au"
] | [
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70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
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70,
70,
70,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32 | 2 | [
[
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],
[
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],
[
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],
[
0.8328999280929565,
0.6671000719070435,
0.3484381735324... | {
"a": 7.230682849884033,
"b": 7.230682849884033,
"c": 14.773189544677734,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Yb5Au3 | hard_negative | false | null | 0 | 0.065997 | -0.773777 | true | [
"metallic"
] | null |
mp-569251 | [
"Sb",
"Lu"
] | [
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71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
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71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
... | 80 | 2 | [
[
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[
0,
0,
0.25
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[
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[
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... | {
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"b": 15.690879821777344,
"c": 8.770244598388672,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Lu7Sb3 | hard_negative | false | null | 0 | 0 | -0.768251 | true | [
"metallic"
] | null |
mp-569833 | [
"Ga",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
31,
31,
31,
31
] | 12 | 2 | [
[
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0.5
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[
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[
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0
],
[
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0
]... | {
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"b": 6.675920486450195,
"c": 5.472675323486328,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Zr2Ga | hard_negative | false | null | 0 | 0 | -0.538985 | true | [
"metallic"
] | null |
mp-569837 | [
"Ti",
"Sb"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
51,
51,
51,
51,
51,
51,
51,
51
] | 32 | 2 | [
[
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0.5
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[
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[
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0... | {
"a": 10.576884269714355,
"b": 10.576884269714355,
"c": 5.250284194946289,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Ti3Sb | hard_negative | false | null | 0 | 0.055298 | -0.377258 | true | [
"metallic"
] | null |
mp-570175 | [
"Si",
"Ce"
] | [
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58,
58,
58,
58,
58,
58,
58,
58,
58,
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58,
58,
58,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 32 | 2 | [
[
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[
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[
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],
[
0.6819788813591003,
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0.15275809168815... | {
"a": 7.854056358337402,
"b": 7.854056358337402,
"c": 13.005914688110352,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Ce5Si3 | hard_negative | false | null | 0 | 0 | -0.637579 | true | [
"metallic"
] | null |
mp-570362 | [
"Sr",
"In"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49
] | 32 | 2 | [
[
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0.6765516400337219,
0.35520437359809875
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[
0.6765516400337219,
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[
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[
0,
0,
0
],
[
0.17655165493488312,
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"a": 8.770459175109863,
"b": 8.770459175109863,
"c": 16.523298263549805,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Sr5In3 | hard_negative | false | null | 0 | 0.006726 | -0.334575 | true | [
"metallic"
] | null |
mp-570469 | [
"Pr",
"Tl"
] | [
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59,
59,
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59,
59,
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59,
59,
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59,
59,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81
] | 32 | 2 | [
[
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[
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[
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0.9140246510505676,
0
],
[
0.4140246510505676,
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0... | {
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"c": 6.362292289733887,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Pr5Tl3 | hard_negative | false | null | 0 | 0 | -0.443212 | true | [
"metallic"
] | null |
mp-570696 | [
"Sn",
"Pr"
] | [
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59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
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59,
59,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 32 | 2 | [
[
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[
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[
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0
],
[
0.5826354026794434,
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... | {
"a": 12.6356201171875,
"b": 12.6356201171875,
"c": 6.394021511077881,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Pr5Sn3 | hard_negative | false | null | 0 | 0 | -0.671519 | true | [
"metallic"
] | null |
mp-570896 | [
"Pd",
"Tl"
] | [
81,
81,
81,
81,
81,
81,
81,
81,
46,
46,
46,
46
] | 12 | 2 | [
[
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0.5
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[
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0
],
[
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0.5
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[
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0.6664862632751465,
0
],
[
0.8335137367248535,
0.33351370692253113,
... | {
"a": 6.81820821762085,
"b": 6.81820821762085,
"c": 5.836061954498291,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Tl2Pd | hard_negative | false | null | 0 | 0 | -0.158989 | true | [
"metallic"
] | null |
mp-571212 | [
"Ag",
"Yb"
] | [
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70,
70,
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70,
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70,
70,
70,
70,
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70,
70,
70,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47
] | 32 | 2 | [
[
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0.6650137901306152,
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],
[
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[
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],
[
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... | {
"a": 7.275178909301758,
"b": 7.275178909301758,
"c": 15.043185234069824,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Yb5Ag3 | hard_negative | false | null | 0 | 0.045747 | -0.230674 | true | [
"metallic"
] | null |
mp-571297 | [
"N",
"Ag"
] | [
47,
47,
47,
47,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 16 | 2 | [
[
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[
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],
[
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0.5
],
[
0.35590749979019165,
0.14409250020980835... | {
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"c": 6.0257158279418945,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | AgN3 | general_inorganic | false | null | 1.6315 | 0.644939 | 0.644939 | false | null | null |
mp-571664 | [
"Zr",
"Rh"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
45,
45,
45,
45
] | 12 | 2 | [
[
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0.5
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0.16800165176391602,
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0
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[
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[
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0
],
[
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0
],
[... | {
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"b": 6.486769199371338,
"c": 5.679666996002197,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Zr2Rh | hard_negative | false | null | 0 | 0.000283 | -0.597941 | true | [
"metallic"
] | null |
mp-574 | [
"Co",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
27,
27,
27,
27
] | 12 | 2 | [
[
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0.5
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[
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0.5
],
[
0.16135384142398834,
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0... | {
"a": 6.084278106689453,
"b": 6.084278106689453,
"c": 4.965524196624756,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Ta2Co | hard_negative | false | null | 0 | 0 | -0.234795 | true | [
"metallic"
] | null |
mp-582635 | [
"Co",
"U"
] | [
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92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
27,
27,
27,
27
] | 28 | 2 | [
[
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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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0.5
],... | {
"a": 10.213775634765625,
"b": 10.213775634765625,
"c": 5.15966796875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | U6Co | hard_negative | false | null | 0 | 0.040777 | -0.003069 | true | [
"metallic"
] | null |
mp-622106 | [
"Ba",
"Pb"
] | [
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56,
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56,
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56,
56,
56,
56,
56,
56,
56,
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56,
56,
56,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 2 | [
[
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],
[
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],
[
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],
[
0.6774944067001343,
0.17749443650245667,
0.141977056860923... | {
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"b": 9.151957511901855,
"c": 17.461069107055664,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Ba5Pb3 | hard_negative | false | null | 0 | 0.015118 | -0.537899 | true | [
"metallic"
] | null |
mp-628 | [
"Co",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
27,
27,
27,
27
] | 12 | 2 | [
[
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0.5
],
[
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0
],
[
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0.5
],
[
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0
],
[
0.17529696226119995,
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0
],
... | {
"a": 6.291463851928711,
"b": 6.291463851928711,
"c": 5.56300687789917,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Zr2Co | hard_negative | false | null | 0 | 0.043681 | -0.176628 | true | [
"metallic"
] | null |
mp-636056 | [
"N",
"K"
] | [
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19,
19,
19,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 16 | 2 | [
[
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0
],
[
0,
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0
],
[
0,
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],
[
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[
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],
[
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0
],
[
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0
],... | {
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"b": 6.903717994689941,
"c": 10.75747013092041,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | KN3 | hard_negative | false | null | 0 | 1.036977 | 0.815865 | true | [
"metallic"
] | null |
mp-636821 | [
"Ni",
"U"
] | [
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92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
28,
28,
28,
28
] | 28 | 2 | [
[
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0
],
[
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],
[
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0
],
[
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0
],
[
0.4062334895133972,
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0.5
... | {
"a": 10.295124053955078,
"b": 10.295124053955078,
"c": 5.111043930053711,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | U6Ni | hard_negative | false | null | 0 | 0.041548 | -0.018943 | true | [
"metallic"
] | null |
mp-7022 | [
"V",
"As"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 32 | 2 | [
[
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0
],
[
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0
],
[
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0.5
],
[
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0.5
],
[
0.4210295081138611,
0.7277330756187439,
0.5
... | {
"a": 9.437721252441406,
"b": 9.437721252441406,
"c": 4.884788513183594,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | V5As3 | hard_negative | false | null | 0 | 0.107408 | -0.482788 | true | [
"metallic"
] | null |
mp-743 | [
"N",
"Rb"
] | [
37,
37,
37,
37,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 16 | 2 | [
[
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0.75
],
[
0,
0,
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],
[
0,
0,
0.25
],
[
0.5,
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],
[
0.5,
0,
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],
[
0,
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],
[
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0.5
],
[
0.8673116564750671,
0.6326883435249329... | {
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"b": 6.304229259490967,
"c": 7.515751838684082,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | RbN3 | general_inorganic | false | null | 4.1608 | 0 | -0.140204 | false | null | null |
mp-7506 | [
"Si",
"Cr"
] | [
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24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
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24,
24,
24,
24,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 32 | 2 | [
[
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0,
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],
[
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0,
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],
[
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0
],
[
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],
[
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0.5
],
[
0.22801950573921204,
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... | {
"a": 9.00251293182373,
"b": 9.00251293182373,
"c": 4.548100471496582,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Cr5Si3 | hard_negative | false | null | 0 | 0.054737 | -0.121996 | true | [
"metallic"
] | null |
mp-793 | [
"Si",
"Ca"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 32 | 2 | [
[
0.8194290399551392,
0.6805709600448608,
0.36096084117889404
],
[
0.6805709600448608,
0.18057094514369965,
0.36096084117889404
],
[
0.31942906975746155,
0.8194290399551392,
0.36096084117889404
],
[
0.8194290399551392,
0.31942906975746155,
0.13903915882110... | {
"a": 7.653830051422119,
"b": 7.653830051422119,
"c": 14.775588989257812,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Ca5Si3 | hard_negative | false | null | 0 | 0 | -0.554245 | true | [
"metallic"
] | null |
mp-861 | [
"Ni",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
28,
28,
28,
28
] | 12 | 2 | [
[
0.8343896865844727,
0.6656103134155273,
0
],
[
0.8343896865844727,
0.33438968658447266,
0.5
],
[
0.6656103134155273,
0.8343896865844727,
0.5
],
[
0.6656103134155273,
0.16561029851436615,
0
],
[
0.33438968658447266,
0.16561029851436615,
0.... | {
"a": 6.355742454528809,
"b": 6.355742454528809,
"c": 5.236084938049316,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Hf2Ni | hard_negative | false | null | 0 | 0.013279 | -0.331179 | true | [
"metallic"
] | null |
mp-862621 | [
"Ga",
"Pt"
] | [
31,
31,
31,
31,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 16 | 2 | [
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0.20662252604961395,
0.29337745904922485,
0
],
[
0.7066225409507751,
0.20662252604961395,
0
],
[
0.29337745904922485,
0.7933774590492249,
... | {
"a": 5.501121520996094,
"b": 5.501121520996094,
"c": 7.933973789215088,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | GaPt3 | hard_negative | false | null | 0 | 0 | -0.444162 | true | [
"metallic"
] | null |
mp-956 | [
"Si",
"U"
] | [
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
14,
14,
14,
14
] | 16 | 2 | [
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0.7213517427444458,
0.221351757645607,
0.5
],
[
0.7786482572555542,
0.2786482274532318,
0
],
[
0.7786482572555542,
0.7213517427444458,
0.5
],
[
0.221351757645607,
0.2786482274532318,
0.5... | {
"a": 5.974082946777344,
"b": 5.974082946777344,
"c": 8.541243553161621,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | U3Si | hard_negative | false | null | 0 | 0.002126 | -0.268228 | true | [
"metallic"
] | null |
mp-982261 | [
"Se",
"Pb"
] | [
82,
82,
82,
82,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.5,
0.5,
0.75
],
[
0.5,
0.5,
0.25
],
[
0.12981674075126648,
0.6298167109489441,
0
],
[
0.3701832592487335,
0.8701832890510559,
0.5
],
[
0.12981674075126648,
0.3701832592487335,
... | {
"a": 6.47726583480835,
"b": 6.47726583480835,
"c": 7.8043928146362305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | PbSe2 | hard_negative | false | null | 0 | 0.04371 | -0.404672 | true | [
"metallic"
] | null |
mp-9938 | [
"Si",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
14,
14,
14,
14
] | 12 | 2 | [
[
0.3435136079788208,
0.156486377120018,
0.5
],
[
0.3435136079788208,
0.8435136079788208,
0
],
[
0.6564863920211792,
0.8435136079788208,
0.5
],
[
0.6564863920211792,
0.156486377120018,
0
],
[
0.8435136079788208,
0.6564863920211792,
0
],
... | {
"a": 6.550704479217529,
"b": 6.550704479217529,
"c": 5.165646553039551,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Hf2Si | hard_negative | false | null | 0 | 0 | -0.791036 | true | [
"metallic"
] | null |
mp-998 | [
"Al",
"Cu"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
29,
29,
29,
29
] | 12 | 2 | [
[
0.3413930833339691,
0.15860691666603088,
0.5
],
[
0.6586068868637085,
0.15860691666603088,
0
],
[
0.3413930833339691,
0.8413931131362915,
0
],
[
0.6586068868637085,
0.8413931131362915,
0.5
],
[
0.8413931131362915,
0.6586068868637085,
0
... | {
"a": 5.997795581817627,
"b": 5.997795581817627,
"c": 4.78547477722168,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Al2Cu | hard_negative | false | null | 0 | 0.047589 | -0.165068 | true | [
"metallic"
] | null |
mp-10128 | [
"Ge",
"Th"
] | [
90,
90,
90,
90,
32,
32,
32,
32,
32,
32,
32,
32
] | 12 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0,
0.5,
0.32990899682044983
],
[
0,
0,
0.07990899682044983
],
[
0,
0.5,
0.17009100317955017
],
[
0.5,
0.5,
0.4200910031795... | {
"a": 4.069062232971191,
"b": 4.069062232971191,
"c": 16.80588150024414,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | ThGe2 | hard_negative | false | null | 0 | 0.11221 | -0.566024 | true | [
"metallic"
] | null |
mp-1014261 | [
"O",
"Ir"
] | [
77,
77,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.4596039950847626
],
[
0,
0,
0.20960399508476257
],
[
0,
0.5,
0.04039600118994713
],
[
0.5,
0.5,
0.29039600491523... | {
"a": 3.92524790763855,
"b": 3.92524790763855,
"c": 9.780584335327148,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | IrO2 | hard_negative | false | null | 0 | 0.26323 | -0.997662 | true | [
"oxide",
"metallic"
] | null |
mp-1016 | [
"Ge",
"Pu"
] | [
94,
94,
94,
94,
32,
32,
32,
32,
32,
32,
32,
32
] | 12 | 2 | [
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0.5,
0.32968300580978394
],
[
0,
0,
0.07968299835920334
],
[
0,
0.5,
0.17031699419021606
],
[
0.5,
0.5,
0.4203169941902... | {
"a": 4.040073871612549,
"b": 4.040073871612549,
"c": 16.03421974182129,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | PuGe2 | hard_negative | false | null | 0 | 0.03035 | -0.405283 | true | [
"metallic"
] | null |
mp-1016059 | [
"N",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
... | 96 | 2 | [
[
0.3428019881248474,
0.15044499933719635,
0.17884700000286102
],
[
0.6571980118751526,
0.8495550155639648,
0.17884700000286102
],
[
0.3428019881248474,
0.6504449844360352,
0.07115299999713898
],
[
0.6571980118751526,
0.34955498576164246,
0.071152999997138... | {
"a": 10.919260025024414,
"b": 10.919260025024414,
"c": 22.71399688720703,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | CrN2 | hard_negative | false | null | 0 | 0.403233 | -0.096225 | true | [
"metallic"
] | null |
mp-1018026 | [
"Li",
"Ag"
] | [
3,
3,
3,
3,
47,
47,
47,
47
] | 8 | 2 | [
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.656273365020752,
"b": 4.656273365020752,
"c": 6.053203582763672,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | LiAg | hard_negative | true | 4 | 0 | 0.014275 | -0.166177 | true | [
"li",
"metallic"
] | null |
mp-10213 | [
"Ge",
"Y"
] | [
39,
39,
39,
39,
32,
32,
32,
32,
32,
32,
32,
32
] | 12 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0,
0.5,
0.3279860019683838
],
[
0,
0,
0.07798600196838379
],
[
0,
0.5,
0.1720139980316162
],
[
0.5,
0.5,
0.422013998031616... | {
"a": 3.9950320720672607,
"b": 3.9950320720672607,
"c": 16.6522274017334,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | YGe2 | hard_negative | false | null | 0 | 0.10856 | -0.580612 | true | [
"metallic"
] | null |
mp-1065115 | [
"Mo",
"Pb"
] | [
42,
42,
42,
42,
82,
82,
82,
82
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 4.129124164581299,
"b": 4.129124164581299,
"c": 9.59598159790039,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | MoPb | hard_negative | false | null | 0 | 0.969061 | 0.969061 | true | [
"metallic"
] | null |
mp-1066771 | [
"Si",
"Zr"
] | [
40,
40,
40,
40,
14,
14,
14,
14
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0
]
] | {
"a": 5.1872382164001465,
"b": 5.1872382164001465,
"c": 5.612452030181885,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | ZrSi | hard_negative | false | null | 0 | 0.885179 | -0.098827 | true | [
"metallic"
] | null |
mp-1071768 | [
"Ge",
"Tb"
] | [
65,
65,
65,
65,
32,
32,
32,
32,
32,
32,
32,
32
] | 12 | 2 | [
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.17216500639915466
],
[
0.5,
0.5,
0.07783500105142593
],
[
0.5,
0,
0.32783499360084534
],
[
0,
0,
0.4221650063991... | {
"a": 3.987894058227539,
"b": 3.987894058227539,
"c": 16.83729362487793,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | TbGe2 | hard_negative | false | null | 0 | 0.104831 | -0.60352 | true | [
"metallic"
] | null |
mp-1071980 | [
"N",
"Sr"
] | [
38,
38,
38,
38,
7,
7,
7,
7,
7,
7,
7,
7
] | 12 | 2 | [
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.32100701332092285
],
[
0,
0.5,
0.07100699841976166
],
[
0,
0.5,
0.42899298667907715
],
[
0,
0,
0.1789930015802... | {
"a": 4.725930213928223,
"b": 4.725930213928223,
"c": 14.84476375579834,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | SrN2 | hard_negative | false | null | 0 | 2.050741 | 1.427498 | true | [
"metallic"
] | null |
mp-1072167 | [
"N",
"Eu"
] | [
63,
63,
63,
63,
7,
7,
7,
7,
7,
7,
7,
7
] | 12 | 2 | [
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0.3028720021247864
],
[
0.5,
0,
0.05287199839949608
],
[
0.5,
0,
0.4471279978752136
],
[
0.5,
0.5,
0.197127997875213... | {
"a": 4.534642219543457,
"b": 4.534642219543457,
"c": 11.917927742004395,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | EuN2 | hard_negative | false | null | 0 | 1.39329 | 0.693686 | true | [
"metallic"
] | null |
mp-1072248 | [
"Si",
"Eu"
] | [
63,
63,
63,
63,
14,
14,
14,
14,
14,
14,
14,
14
] | 12 | 2 | [
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.16586384177207947
],
[
0.5,
0.5,
0.08413615822792053
],
[
0.5,
0,
0.33413615822792053
],
[
0,
0,
0.4158638417720... | {
"a": 4.278704643249512,
"b": 4.278704643249512,
"c": 13.685138702392578,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | EuSi2 | hard_negative | false | null | 0 | 0 | -0.558054 | true | [
"metallic"
] | null |
mp-1072982 | [
"Ge",
"Gd"
] | [
64,
64,
64,
64,
32,
32,
32,
32,
32,
32,
32,
32
] | 12 | 2 | [
[
0.5,
0,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.6711623668670654
],
[
0,
0,
0.5788376331329346
],
[
0,
0.5,
0.8288376331329346
],
[
0.5,
0.5,
0.9211623668670654... | {
"a": 4.011179447174072,
"b": 4.011179447174072,
"c": 16.379196166992188,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | GdGe2 | hard_negative | false | null | 0 | 0.012451 | -0.55896 | true | [
"metallic"
] | null |
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