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-985290 | [
"Ba",
"Ce"
] | [
56,
58
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 3.917894124984741,
"b": 3.917894124984741,
"c": 6.619630813598633,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | BaCe | hard_negative | false | null | 0 | 0.420312 | 0.420312 | true | [
"metallic"
] | null |
mp-991 | [
"N",
"W"
] | [
74,
7
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 2.8760344982147217,
"b": 2.8760344982147217,
"c": 2.9080328941345215,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | WN | hard_negative | false | null | 0 | 0.288264 | -0.176157 | true | [
"metallic"
] | null |
mp-995205 | [
"V",
"Mo"
] | [
23,
42
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 2.698784351348877,
"b": 2.698784351348877,
"c": 4.800382137298584,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | VMo | hard_negative | false | null | 0 | 0.445648 | 0.3441 | true | [
"metallic"
] | null |
mp-997617 | [
"B",
"Os"
] | [
5,
76
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.88828706741333,
"b": 2.88828706741333,
"c": 2.8688406944274902,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | BOs | hard_negative | false | null | 0 | 0 | -0.272355 | true | [
"metallic"
] | null |
mp-998899 | [
"N",
"Y"
] | [
39,
7
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] | {
"a": 3.3656044006347656,
"b": 3.3656044006347656,
"c": 3.063359022140503,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | YN | hard_negative | false | null | 0.0076 | 0.471218 | -1.528399 | false | null | null |
mp-998900 | [
"N",
"Tc"
] | [
43,
7
] | 2 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 2.8198816776275635,
"b": 2.8198816776275635,
"c": 2.9042201042175293,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | TcN | hard_negative | false | null | 0 | 0.330517 | 0.155798 | true | [
"metallic"
] | null |
mp-999549 | [
"N",
"W"
] | [
74,
7,
7
] | 3 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0.8182490468025208
],
[
0,
0,
0.18175095319747925
]
] | {
"a": 2.9164116382598877,
"b": 2.9164116382598877,
"c": 3.901108741760254,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | WN2 | general_inorganic | false | null | 1.0654 | 0.094153 | -0.370268 | false | null | null |
mp-1021484 | [
"Se",
"Ce"
] | [
58,
58,
58,
34,
34,
34,
34,
34,
34
] | 9 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0
],
[
0.7403157949447632,
0.7403157949447632,
0.5
],
[
0.2596842348575592,
0,
0.5
],
[
0,
0.2596842348575592,
0.5
]... | {
"a": 7.6923298835754395,
"b": 7.6923298835754395,
"c": 4.272452354431152,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | CeSe2 | hard_negative | false | null | 0.0246 | 0.041583 | -1.897545 | false | null | null |
mp-1024071 | [
"Si",
"Pt"
] | [
14,
14,
14,
78,
78,
78,
78,
78,
78
] | 9 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0,
0,
0.5
],
[
0.6194185018539429,
0,
0.5
],
[
0.38058149814605713,
0.38058149814605713,
0.5
],
[
0,
0.6194185018539429,
0.5
]... | {
"a": 6.546939849853516,
"b": 6.546939849853516,
"c": 3.6144440174102783,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | SiPt2 | hard_negative | false | null | 0 | 0.103425 | -0.675789 | true | [
"metallic"
] | null |
mp-1025404 | [
"Pd",
"Ce"
] | [
58,
58,
58,
46,
46,
46,
46,
46
] | 8 | 2 | [
[
0.6453005075454712,
0,
0.5
],
[
0,
0.6453005075454712,
0.5
],
[
0.3546995222568512,
0.3546995222568512,
0.5
],
[
0.2293146550655365,
0,
0
],
[
0,
0.2293146550655365,
0
],
[
0.7706853151321411,
0.7706853151321411,
0
],
... | {
"a": 7.100340843200684,
"b": 7.100340843200684,
"c": 3.9453413486480713,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Ce3Pd5 | hard_negative | false | null | 0 | 0.010051 | -0.793515 | true | [
"metallic"
] | null |
mp-1038834 | [
"Mg",
"Bi"
] | [
12,
12,
12,
12,
83,
83
] | 6 | 2 | [
[
0.6698325276374817,
0,
0
],
[
0,
0.6698325276374817,
0
],
[
0.3301675021648407,
0.3301675021648407,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 5.78731107711792,
"b": 5.78731107711792,
"c": 5.423158168792725,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Mg2Bi | hard_negative | false | null | 0 | 0.152736 | 0.003848 | true | [
"metallic"
] | null |
mp-1038937 | [
"Mg",
"Ca"
] | [
20,
20,
20,
20,
12,
12
] | 6 | 2 | [
[
0,
0.6531324982643127,
0.5
],
[
0.6531324982643127,
0,
0.5
],
[
0.34686750173568726,
0.34686750173568726,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] | {
"a": 6.37206506729126,
"b": 6.37206506729126,
"c": 5.968719959259033,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Ca2Mg | hard_negative | false | null | 0 | 0.073821 | 0.015072 | true | [
"metallic"
] | null |
mp-1038949 | [
"Mg",
"Ce"
] | [
58,
12,
12,
12,
12,
12
] | 6 | 2 | [
[
0,
0,
0.5
],
[
0.6475819945335388,
0,
0
],
[
0.3524180054664612,
0.3524180054664612,
0
],
[
0,
0.6475819945335388,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 5.798365592956543,
"b": 5.798365592956543,
"c": 5.352312088012695,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | CeMg5 | hard_negative | false | null | 0 | 0.069257 | 0.023887 | true | [
"metallic"
] | null |
mp-1039084 | [
"Mg",
"Ce"
] | [
58,
58,
58,
58,
58,
12
] | 6 | 2 | [
[
0,
0.3455420136451721,
0
],
[
0.6544579863548279,
0.6544579863548279,
0
],
[
0.3455420136451721,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0.5
]
] | {
"a": 5.786070346832275,
"b": 5.786070346832275,
"c": 5.498170852661133,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Ce5Mg | hard_negative | false | null | 0 | 0.101102 | 0.088971 | true | [
"metallic"
] | null |
mp-1039273 | [
"Mg",
"Ca"
] | [
20,
12,
12,
12,
12,
12
] | 6 | 2 | [
[
0,
0,
0.5
],
[
0,
0.6075096130371094,
0
],
[
0.6075096130371094,
0,
0
],
[
0.3924903869628906,
0.3924903869628906,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 5.844226837158203,
"b": 5.844226837158203,
"c": 5.170897960662842,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | CaMg5 | hard_negative | false | null | 0 | 0.047083 | -0.011666 | true | [
"metallic"
] | null |
mp-1039288 | [
"Mg",
"Ce"
] | [
58,
58,
58,
58,
12,
12
] | 6 | 2 | [
[
0,
0.6664944887161255,
0
],
[
0.6664944887161255,
0,
0
],
[
0.3335055112838745,
0.3335055112838745,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 5.769106864929199,
"b": 5.769106864929199,
"c": 5.639218807220459,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Ce2Mg | hard_negative | false | null | 0 | 0.11617 | 0.091909 | true | [
"metallic"
] | null |
mp-1039528 | [
"Mg",
"Ca"
] | [
20,
20,
12,
12,
12,
12
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6915404796600342,
0,
0
],
[
0,
0.6915404796600342,
0
],
[
0.30845949053764343,
0.30845949053764343,
0
],
[
0,
0,
0.5
]
] | {
"a": 6.00455379486084,
"b": 6.00455379486084,
"c": 5.534801959991455,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | CaMg2 | hard_negative | false | null | 0 | 0.119915 | 0.002417 | true | [
"metallic"
] | null |
mp-1039549 | [
"Mg",
"Ce"
] | [
58,
58,
12,
12,
12,
12
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6738914847373962,
0,
0
],
[
0.32610848546028137,
0.32610848546028137,
0
],
[
0,
0.6738914847373962,
0
],
[
0,
0,
0.5
]
] | {
"a": 5.840010166168213,
"b": 5.840010166168213,
"c": 5.532564163208008,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | CeMg2 | hard_negative | false | null | 0 | 0.13313 | 0.084607 | true | [
"metallic"
] | null |
mp-1049 | [
"As",
"Sr"
] | [
38,
38,
38,
38,
38,
38,
33,
33,
33,
33,
33,
33
] | 12 | 2 | [
[
0,
0.6459978222846985,
0.5
],
[
0.3540021777153015,
0.3540021777153015,
0.5
],
[
0.6459978222846985,
0,
0.5
],
[
0,
0.3111289441585541,
0
],
[
0.6888710856437683,
0.6888710856437683,
0
],
[
0.3111289441585541,
0,
0
],
... | {
"a": 8.304323196411133,
"b": 8.304323196411133,
"c": 6.246365547180176,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | SrAs | hard_negative | false | null | 0.0181 | 0 | -1.268244 | false | null | null |
mp-1071163 | [
"O",
"Ti"
] | [
22,
22,
22,
8,
8,
8
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0
],
[
0.605559229850769,
0.605559229850769,
0
],
[
0.39444077014923096,
0,
0
],
[
0,
0.39444077014923096,
0
]
] | {
"a": 4.9890875816345215,
"b": 4.9890875816345215,
"c": 2.8733134269714355,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | TiO | hard_negative | false | null | 0 | 0 | -2.907956 | true | [
"oxide",
"metallic"
] | null |
mp-1077026 | [
"Si",
"Y"
] | [
39,
39,
39,
14,
14,
14
] | 6 | 2 | [
[
0,
0.43125200271606445,
0
],
[
0.5687479972839355,
0.5687479972839355,
0
],
[
0.43125200271606445,
0,
0
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 6.961335182189941,
"b": 6.961335182189941,
"c": 4.087585926055908,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | YSi | hard_negative | false | null | 0 | 0.780444 | -0.117784 | true | [
"metallic"
] | null |
mp-1078992 | [
"Pt",
"Th"
] | [
90,
90,
90,
78,
78,
78,
78,
78
] | 8 | 2 | [
[
0,
0.2742219865322113,
0
],
[
0.7257779836654663,
0.7257779836654663,
0
],
[
0.2742219865322113,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0.6593409776687622,
... | {
"a": 7.699997901916504,
"b": 7.699997901916504,
"c": 3.6099109649658203,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Th3Pt5 | hard_negative | false | null | 0 | 0.412951 | -0.928786 | true | [
"metallic"
] | null |
mp-1079254 | [
"Co",
"As"
] | [
27,
27,
27,
27,
27,
27,
33,
33,
33
] | 9 | 2 | [
[
0.7441880106925964,
0.7441880106925964,
0
],
[
0.25581198930740356,
0,
0
],
[
0,
0.25581198930740356,
0
],
[
0.4022989869117737,
0.4022989869117737,
0.5
],
[
0.5977010130882263,
0,
0.5
],
[
0,
0.5977010130882263,
0.5
],
... | {
"a": 5.987094402313232,
"b": 5.987094402313232,
"c": 3.5392019748687744,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Co2As | hard_negative | false | null | 0 | 0.07119 | -0.073869 | true | [
"metallic"
] | null |
mp-1080778 | [
"K",
"Re"
] | [
19,
19,
19,
19,
19,
19,
75,
75,
75
] | 9 | 2 | [
[
0.41065898537635803,
0.41065898537635803,
0
],
[
0.5893409848213196,
0,
0
],
[
0,
0.5893409848213196,
0
],
[
0.742579996585846,
0.742579996585846,
0.5
],
[
0.25742000341415405,
0,
0.5
],
[
0,
0.25742000341415405,
0.5
],
... | {
"a": 9.469047546386719,
"b": 9.469047546386719,
"c": 4.881494998931885,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | K2Re | hard_negative | false | null | 0 | 1.992915 | 1.992915 | true | [
"metallic"
] | null |
mp-1080831 | [
"As",
"Pd"
] | [
33,
33,
33,
46,
46,
46,
46,
46,
46
] | 9 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0,
0,
0.5
],
[
0.7348741292953491,
0.7348741292953491,
0
],
[
0.2651258409023285,
0,
0
],
[
0,
0.2651258409023285,
0
],
[
... | {
"a": 6.659749507904053,
"b": 6.659749507904053,
"c": 3.671924591064453,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | AsPd2 | hard_negative | false | null | 0 | 0.011757 | -0.359356 | true | [
"metallic"
] | null |
mp-1084834 | [
"K",
"Tc"
] | [
19,
19,
19,
19,
19,
19,
43,
43,
43
] | 9 | 2 | [
[
0.40922701358795166,
0,
0
],
[
0,
0.40922701358795166,
0
],
[
0.5907729864120483,
0.5907729864120483,
0
],
[
0.7414019703865051,
0,
0.5
],
[
0,
0.7414019703865051,
0.5
],
[
0.2585979998111725,
0.2585979998111725,
0.5
],
... | {
"a": 9.737553596496582,
"b": 9.737553596496582,
"c": 4.944836139678955,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | K2Tc | hard_negative | false | null | 0 | 1.572279 | 1.572279 | true | [
"metallic"
] | null |
mp-1094156 | [
"Li",
"Mg"
] | [
3,
3,
12,
12,
12,
12
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6614563465118408,
0,
0
],
[
0.33854368329048157,
0.33854368329048157,
0
],
[
0,
0.6614563465118408,
0
],
[
0,
0,
0.5
]
] | {
"a": 5.4149956703186035,
"b": 5.4149956703186035,
"c": 5.046844959259033,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | LiMg2 | hard_negative | true | 2 | 0 | 0.035836 | -0.019914 | true | [
"li",
"metallic"
] | null |
mp-1094161 | [
"Mg",
"La"
] | [
57,
57,
12,
12,
12,
12
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0.6997165083885193,
0
],
[
0.6997165083885193,
0,
0
],
[
0.3002834916114807,
0.3002834916114807,
0
],
[
0,
0,
0.5
]
] | {
"a": 6.0836262702941895,
"b": 6.0836262702941895,
"c": 5.354196071624756,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | LaMg2 | hard_negative | false | null | 0 | 0.133886 | 0.027035 | true | [
"metallic"
] | null |
mp-1094189 | [
"Mg",
"Sn"
] | [
12,
12,
12,
12,
12,
50
] | 6 | 2 | [
[
0,
0.33453357219696045,
0
],
[
0.6654664278030396,
0.6654664278030396,
0
],
[
0.33453357219696045,
0,
0
],
[
0.6666666865348816,
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0.5
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[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0.5
]
] | {
"a": 5.593966484069824,
"b": 5.593966484069824,
"c": 5.03009033203125,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Mg5Sn | hard_negative | false | null | 0 | 0.068491 | -0.015058 | true | [
"metallic"
] | null |
mp-1094223 | [
"Mg",
"Sn"
] | [
12,
12,
50,
50,
50,
50
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
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[
0.6534301042556763,
0,
0
],
[
0.3465699255466461,
0.3465699255466461,
0
],
[
0,
0.6534301042556763,
0
],
[
0,
0,
0.5
]
] | {
"a": 5.65636682510376,
"b": 5.65636682510376,
"c": 5.416775703430176,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | MgSn2 | hard_negative | false | null | 0 | 0.076325 | -0.007224 | true | [
"metallic"
] | null |
mp-1094240 | [
"Mg",
"Sn"
] | [
12,
50,
50,
50,
50,
50
] | 6 | 2 | [
[
0,
0,
0.5
],
[
0.67000412940979,
0,
0
],
[
0.32999590039253235,
0.32999590039253235,
0
],
[
0,
0.67000412940979,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 5.6501784324646,
"b": 5.6501784324646,
"c": 5.6172027587890625,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | MgSn5 | hard_negative | false | null | 0 | 0.063818 | 0.022043 | true | [
"metallic"
] | null |
mp-1094253 | [
"Zr",
"Sn"
] | [
40,
40,
40,
40,
50,
50
] | 6 | 2 | [
[
0.649088978767395,
0.649088978767395,
0.5
],
[
0,
0,
0
],
[
0,
0.3509109914302826,
0.5
],
[
0.3509109914302826,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] | {
"a": 5.651211738586426,
"b": 5.651211738586426,
"c": 4.952373027801514,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Zr2Sn | hard_negative | false | null | 0 | 0.182078 | -0.387169 | true | [
"metallic"
] | null |
mp-1094254 | [
"Zr",
"Sn"
] | [
40,
40,
40,
40,
40,
50
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0,
0.3230609893798828,
0.5
],
[
0.6769390106201172,
0.6769390106201172,
0.5
],
[
0.3230609893798828,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 5.566502094268799,
"b": 5.566502094268799,
"c": 5.147050857543945,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Zr5Sn | hard_negative | false | null | 0 | 0.066413 | -0.21821 | true | [
"metallic"
] | null |
mp-1094264 | [
"Mg",
"Sr"
] | [
38,
38,
38,
38,
12,
12
] | 6 | 2 | [
[
0.6454135179519653,
0,
0.5
],
[
0.35458651185035706,
0.35458651185035706,
0.5
],
[
0,
0.6454135179519653,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] | {
"a": 6.876223087310791,
"b": 6.876223087310791,
"c": 6.291382789611816,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Sr2Mg | hard_negative | false | null | 0 | 0.127318 | 0.082237 | true | [
"metallic"
] | null |
mp-1094292 | [
"Mg",
"Sr"
] | [
38,
38,
38,
38,
38,
12
] | 6 | 2 | [
[
0.6825739741325378,
0,
0
],
[
0,
0.6825739741325378,
0
],
[
0.31742599606513977,
0.31742599606513977,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
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0.5
],
[
0,
0,
0.5
]
] | {
"a": 7.100522518157959,
"b": 7.100522518157959,
"c": 6.666744232177734,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Sr5Mg | hard_negative | false | null | 0 | 0.067184 | 0.044643 | true | [
"metallic"
] | null |
mp-1094319 | [
"Mg",
"Ti"
] | [
12,
12,
12,
12,
22,
22
] | 6 | 2 | [
[
0.6574484705924988,
0,
0
],
[
0.34255149960517883,
0.34255149960517883,
0
],
[
0,
0.6574484705924988,
0
],
[
0,
0,
0.5
],
[
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0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 5.321349620819092,
"b": 5.321349620819092,
"c": 5.085433006286621,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Mg2Ti | hard_negative | false | null | 0 | 0.216483 | 0.216483 | true | [
"metallic"
] | null |
mp-1094334 | [
"Mg",
"Sr"
] | [
38,
38,
12,
12,
12,
12
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.7122815251350403,
0,
0.5
],
[
0.2877185046672821,
0.2877185046672821,
0.5
],
[
0,
0.7122815251350403,
0.5
],
[
0,
0,
0
]
] | {
"a": 6.346602439880371,
"b": 6.346602439880371,
"c": 5.606636047363281,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | SrMg2 | hard_negative | false | null | 0 | 0.154765 | 0.064604 | true | [
"metallic"
] | null |
mp-1094343 | [
"Mg",
"Ti"
] | [
12,
22,
22,
22,
22,
22
] | 6 | 2 | [
[
0,
0,
0.5
],
[
0.6683030128479004,
0,
0
],
[
0,
0.6683030128479004,
0
],
[
0.3316969871520996,
0.3316969871520996,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
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0.5
]
] | {
"a": 5.111989974975586,
"b": 5.111989974975586,
"c": 4.73459005355835,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | MgTi5 | hard_negative | false | null | 0 | 0.107657 | 0.107657 | true | [
"metallic"
] | null |
mp-1094371 | [
"Mg",
"Ti"
] | [
12,
12,
22,
22,
22,
22
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0,
0.3161275088787079,
0.5
],
[
0.6838725209236145,
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0.5
],
[
0.3161275088787079,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 5.143887042999268,
"b": 5.143887042999268,
"c": 4.891787052154541,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | MgTi2 | hard_negative | false | null | 0 | 0.232914 | 0.232914 | true | [
"metallic"
] | null |
mp-1094392 | [
"Mg",
"Y"
] | [
39,
39,
39,
39,
39,
12
] | 6 | 2 | [
[
0.6764360070228577,
0,
0.5
],
[
0.32356399297714233,
0.32356399297714233,
0.5
],
[
0,
0.6764360070228577,
0.5
],
[
0.6666666865348816,
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0
],
[
0.3333333432674408,
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0
],
[
0,
0,
0
]
] | {
"a": 6.206355094909668,
"b": 6.206355094909668,
"c": 5.597486972808838,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Y5Mg | hard_negative | false | null | 0 | 0.100161 | 0.075368 | true | [
"metallic"
] | null |
mp-1094393 | [
"Mg",
"Y"
] | [
39,
39,
39,
39,
12,
12
] | 6 | 2 | [
[
0.6561805009841919,
0,
0
],
[
0.3438194990158081,
0.3438194990158081,
0
],
[
0,
0.6561805009841919,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
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0.5
]
] | {
"a": 6.043484210968018,
"b": 6.043484210968018,
"c": 5.636682987213135,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Y2Mg | hard_negative | false | null | 0 | 0.145441 | 0.095856 | true | [
"metallic"
] | null |
mp-1094442 | [
"Mg",
"Y"
] | [
39,
12,
12,
12,
12,
12
] | 6 | 2 | [
[
0,
0,
0.5
],
[
0,
0.6383360028266907,
0
],
[
0.6383360028266907,
0,
0
],
[
0.3616639971733093,
0.3616639971733093,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
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0.5
]
] | {
"a": 5.732503414154053,
"b": 5.732503414154053,
"c": 5.1511945724487305,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | YMg5 | hard_negative | false | null | 0 | 0.05728 | 0.018948 | true | [
"metallic"
] | null |
mp-1094446 | [
"Mg",
"Y"
] | [
39,
39,
12,
12,
12,
12
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6807504892349243,
0,
0
],
[
0,
0.6807504892349243,
0
],
[
0.3192495107650757,
0.3192495107650757,
0
],
[
0,
0,
0.5
]
] | {
"a": 5.922427177429199,
"b": 5.922427177429199,
"c": 5.21599817276001,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | YMg2 | hard_negative | false | null | 0 | 0.126548 | 0.063425 | true | [
"metallic"
] | null |
mp-1094448 | [
"Mg",
"Zn"
] | [
12,
12,
12,
12,
30,
30
] | 6 | 2 | [
[
0.6577954888343811,
0,
0
],
[
0,
0.6577954888343811,
0
],
[
0.3422045111656189,
0.3422045111656189,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 5.247939586639404,
"b": 5.247939586639404,
"c": 4.984274864196777,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Mg2Zn | hard_negative | false | null | 0 | 0.085887 | 0.015051 | true | [
"metallic"
] | null |
mp-1094462 | [
"Mg",
"Zn"
] | [
12,
30,
30,
30,
30,
30
] | 6 | 2 | [
[
0,
0,
0
],
[
0,
0.3633560240268707,
0.5
],
[
0.6366439461708069,
0.6366439461708069,
0.5
],
[
0.3633560240268707,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] | {
"a": 4.851070880889893,
"b": 4.851070880889893,
"c": 4.435802459716797,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | MgZn5 | hard_negative | false | null | 0 | 0.048471 | -0.018848 | true | [
"metallic"
] | null |
mp-1094463 | [
"Mg",
"Zn"
] | [
12,
12,
30,
30,
30,
30
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0.3196204900741577,
0
],
[
0.6803795099258423,
0.6803795099258423,
0
],
[
0.3196204900741577,
0,
0
],
[
0,
0,
0.5
]
] | {
"a": 4.972787380218506,
"b": 4.972787380218506,
"c": 4.772896766662598,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | MgZn2 | hard_negative | false | null | 0 | 0.121801 | -0.008829 | true | [
"metallic"
] | null |
mp-1094473 | [
"Mg",
"Zn"
] | [
12,
12,
12,
12,
12,
30
] | 6 | 2 | [
[
0,
0.6807405948638916,
0.5
],
[
0.6807405948638916,
0,
0.5
],
[
0.319259375333786,
0.319259375333786,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0,
0,
0
]
] | {
"a": 5.3502302169799805,
"b": 5.3502302169799805,
"c": 4.973023891448975,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Mg5Zn | hard_negative | false | null | 0 | 0.060635 | 0.025217 | true | [
"metallic"
] | null |
mp-1094498 | [
"Mg",
"Ti"
] | [
12,
12,
12,
12,
12,
22
] | 6 | 2 | [
[
0.6700530052185059,
0,
0
],
[
0.32994699478149414,
0.32994699478149414,
0
],
[
0,
0.6700530052185059,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0.5
]
] | {
"a": 5.48247766494751,
"b": 5.48247766494751,
"c": 5.037136077880859,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Mg5Ti | hard_negative | false | null | 0 | 0.190184 | 0.190184 | true | [
"metallic"
] | null |
mp-1094517 | [
"Mg",
"Sn"
] | [
12,
12,
12,
12,
50,
50
] | 6 | 2 | [
[
0.666224479675293,
0,
0.5
],
[
0,
0.666224479675293,
0.5
],
[
0.33377549052238464,
0.33377549052238464,
0.5
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
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0
]
] | {
"a": 5.807559013366699,
"b": 5.807559013366699,
"c": 4.944537162780762,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Mg2Sn | hard_negative | false | null | 0 | 0.121373 | -0.045726 | true | [
"metallic"
] | null |
mp-1094540 | [
"Mg",
"Sb"
] | [
12,
12,
12,
12,
12,
51
] | 6 | 2 | [
[
0,
0.6609730124473572,
0
],
[
0.6609730124473572,
0,
0
],
[
0.3390269875526428,
0.3390269875526428,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
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0.5
],
[
0,
0,
0.5
]
] | {
"a": 5.705184459686279,
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"c": 5.003436088562012,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Mg5Sb | hard_negative | false | null | 0 | 0.129719 | -0.048669 | true | [
"metallic"
] | null |
mp-1094541 | [
"Mg",
"Sb"
] | [
12,
12,
12,
12,
51,
51
] | 6 | 2 | [
[
0,
0.33358851075172424,
0
],
[
0.6664115190505981,
0.6664115190505981,
0
],
[
0.33358851075172424,
0,
0
],
[
0,
0,
0.5
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0.3333333432674408,
0.5
],
[
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0.5
]
] | {
"a": 5.646319389343262,
"b": 5.646319389343262,
"c": 5.2741007804870605,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Mg2Sb | hard_negative | false | null | 0 | 0.26809 | -0.088686 | true | [
"metallic"
] | null |
mp-1094558 | [
"Li",
"Mg"
] | [
3,
12,
12,
12,
12,
12
] | 6 | 2 | [
[
0,
0,
0.5
],
[
0,
0.671421229839325,
0
],
[
0.671421229839325,
0,
0
],
[
0.32857874035835266,
0.32857874035835266,
0
],
[
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0.5
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[
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]
] | {
"a": 5.472993850708008,
"b": 5.472993850708008,
"c": 5.069955825805664,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | LiMg5 | hard_negative | true | 1 | 0 | 0.01281 | -0.015065 | true | [
"li",
"metallic"
] | null |
mp-1094576 | [
"Li",
"Mg"
] | [
3,
3,
3,
3,
12,
12
] | 6 | 2 | [
[
0.6668551564216614,
0,
0
],
[
0.3331448435783386,
0.3331448435783386,
0
],
[
0,
0.6668551564216614,
0
],
[
0,
0,
0.5
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[
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0.5
],
[
0.3333333432674408,
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0.5
]
] | {
"a": 5.296482086181641,
"b": 5.296482086181641,
"c": 5.0626678466796875,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Li2Mg | hard_negative | true | 4 | 0 | 0.010621 | -0.024188 | true | [
"li",
"metallic"
] | null |
mp-1094606 | [
"Mg",
"Ga"
] | [
12,
12,
12,
12,
12,
31
] | 6 | 2 | [
[
0.6773810386657715,
0,
0.5
],
[
0,
0.6773810386657715,
0.5
],
[
0.3226189613342285,
0.3226189613342285,
0.5
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0.3333333432674408,
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0
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0
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[
0,
0,
0
]
] | {
"a": 5.459939002990723,
"b": 5.459939002990723,
"c": 4.922081470489502,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Mg5Ga | hard_negative | false | null | 0 | 0.056922 | -0.005606 | true | [
"metallic"
] | null |
mp-1094629 | [
"Mg",
"Ga"
] | [
12,
12,
31,
31,
31,
31
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
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[
0,
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0
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0.6655718088150024,
0,
0
],
[
0.33442822098731995,
0.33442822098731995,
0
],
[
0,
0,
0.5
]
] | {
"a": 5.164886474609375,
"b": 5.164886474609375,
"c": 4.807046413421631,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | MgGa2 | hard_negative | false | null | 0 | 0.05116 | -0.068415 | true | [
"metallic"
] | null |
mp-1094651 | [
"Mg",
"Ga"
] | [
12,
31,
31,
31,
31,
31
] | 6 | 2 | [
[
0,
0,
0.5
],
[
0,
0.6582849025726318,
0
],
[
0.6582849025726318,
0,
0
],
[
0.34171512722969055,
0.34171512722969055,
0
],
[
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0.5
],
[
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]
] | {
"a": 5.097790718078613,
"b": 5.097790718078613,
"c": 4.861899375915527,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | MgGa5 | hard_negative | false | null | 0 | 0.028445 | -0.039032 | true | [
"metallic"
] | null |
mp-1094656 | [
"Mg",
"Ga"
] | [
12,
12,
12,
12,
31,
31
] | 6 | 2 | [
[
0.3413335084915161,
0,
0
],
[
0.6586664915084839,
0.6586664915084839,
0
],
[
0,
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0
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[
0,
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[
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],
[
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]
] | {
"a": 5.439590930938721,
"b": 5.439590930938721,
"c": 4.85762882232666,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Mg2Ga | hard_negative | false | null | 0 | 0.071195 | -0.045466 | true | [
"metallic"
] | null |
mp-1094702 | [
"Mg",
"Ca"
] | [
20,
20,
20,
20,
20,
12
] | 6 | 2 | [
[
0.6781055927276611,
0,
0.5
],
[
0.3218943774700165,
0.3218943774700165,
0.5
],
[
0,
0.6781055927276611,
0.5
],
[
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0
],
[
0.3333333432674408,
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0
],
[
0,
0,
0
]
] | {
"a": 6.606612205505371,
"b": 6.606612205505371,
"c": 6.210268974304199,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Ca5Mg | hard_negative | false | null | 0 | 0.051902 | 0.022527 | true | [
"metallic"
] | null |
mp-1094742 | [
"Mg",
"Cd"
] | [
12,
48,
48,
48,
48,
48
] | 6 | 2 | [
[
0,
0,
0.5
],
[
0,
0.3317663073539734,
0
],
[
0.6682336926460266,
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0
],
[
0.3317663073539734,
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0
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],
[
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]
] | {
"a": 5.1834235191345215,
"b": 5.1834235191345215,
"c": 5.564359664916992,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | MgCd5 | hard_negative | false | null | 0 | 0.039904 | 0.00836 | true | [
"metallic"
] | null |
mp-1094747 | [
"Mg",
"Cd"
] | [
12,
12,
12,
12,
48,
48
] | 6 | 2 | [
[
0.3396250307559967,
0.3396250307559967,
0
],
[
0,
0.6603749990463257,
0
],
[
0.6603749990463257,
0,
0
],
[
0,
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0.5
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[
0.3333333432674408,
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]
] | {
"a": 5.426124095916748,
"b": 5.426124095916748,
"c": 5.034745693206787,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Mg2Cd | hard_negative | false | null | 0 | 0.047211 | -0.018245 | true | [
"metallic"
] | null |
mp-1094983 | [
"Mg",
"Bi"
] | [
12,
12,
12,
12,
12,
83
] | 6 | 2 | [
[
0,
0.34663599729537964,
0
],
[
0.6533640027046204,
0.6533640027046204,
0
],
[
0.34663599729537964,
0,
0
],
[
0.6666666865348816,
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0.5
],
[
0.3333333432674408,
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0.5
],
[
0,
0,
0.5
]
] | {
"a": 5.818421840667725,
"b": 5.818421840667725,
"c": 5.055778980255127,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Mg5Bi | hard_negative | false | null | 0 | 0.079494 | 0.00505 | true | [
"metallic"
] | null |
mp-1101926 | [
"As",
"Eu"
] | [
63,
63,
63,
63,
63,
63,
33,
33,
33,
33,
33,
33
] | 12 | 2 | [
[
0.3417690098285675,
0.3417690098285675,
0.5
],
[
0.6582310199737549,
0,
0.5
],
[
0,
0.6582310199737549,
0.5
],
[
0.6746469736099243,
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0
],
[
0.3253529965877533,
0,
0
],
[
0,
0.3253529965877533,
0
],
... | {
"a": 8.000213623046875,
"b": 8.000213623046875,
"c": 6.209005832672119,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | EuAs | hard_negative | false | null | 0 | 0 | -1.14388 | true | [
"metallic"
] | null |
mp-11584 | [
"Te",
"Lu"
] | [
71,
71,
71,
71,
71,
71,
71,
71,
52
] | 9 | 2 | [
[
0.7232648730278015,
0.7232648730278015,
0
],
[
0,
0.2767350971698761,
0
],
[
0.6111114621162415,
0,
0.5
],
[
0.38888853788375854,
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0.5
],
[
0,
0.6111114621162415,
0.5
],
[
0.3333333432674408,
0.666666686534... | {
"a": 8.962652206420898,
"b": 8.962652206420898,
"c": 3.6961493492126465,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Lu8Te | hard_negative | false | null | 0 | 0 | -0.326638 | true | [
"metallic"
] | null |
mp-1182200 | [
"O",
"Ce"
] | [
58,
58,
8,
8,
8
] | 5 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0.5114805102348328,
0
],
[
0.5114805102348328,
0,
0
],
[
0.48851948976516724,
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0
]
] | {
"a": 6.18737268447876,
"b": 6.18737268447876,
"c": 3.189824104309082,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Ce2O3 | hard_negative | false | null | 0 | 0.201536 | -3.566716 | true | [
"oxide",
"metallic"
] | null |
mp-1184282 | [
"Mg",
"Eu"
] | [
63,
12,
12,
12,
12,
12
] | 6 | 2 | [
[
0,
0,
0.5
],
[
0,
0.5493528246879578,
0
],
[
0.3333333432674408,
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0.5
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[
0.5493528246879578,
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[
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0.5
],
[
0.45064717531204224,
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0
]
] | {
"a": 6.0520920753479,
"b": 6.0520920753479,
"c": 5.037991046905518,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | EuMg5 | hard_negative | false | null | 0 | 0.036187 | -0.006759 | true | [
"metallic"
] | null |
mp-1184358 | [
"Mg",
"Eu"
] | [
63,
63,
63,
63,
63,
12
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0.6781889796257019,
0
],
[
0.6781889796257019,
0,
0
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[
0.3218109905719757,
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0
],
[
0.6666666865348816,
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0.5
],
[
0,
0,
0.5
]
] | {
"a": 6.613457679748535,
"b": 6.613457679748535,
"c": 6.133899211883545,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Eu5Mg | hard_negative | false | null | 0 | 0.063827 | 0.042354 | true | [
"metallic"
] | null |
mp-1185091 | [
"Mg",
"La"
] | [
57,
57,
57,
57,
57,
12
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0.688484251499176,
0
],
[
0.688484251499176,
0,
0
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[
0.3115157186985016,
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0
],
[
0.6666666865348816,
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0.5
],
[
0,
0,
0.5
]
] | {
"a": 6.43092679977417,
"b": 6.43092679977417,
"c": 5.825826168060303,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | La5Mg | hard_negative | false | null | 0 | 0.049528 | 0.015927 | true | [
"metallic"
] | null |
mp-1185629 | [
"Mg",
"In"
] | [
12,
12,
49,
49,
49,
49
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
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0
],
[
0.6640089154243469,
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],
[
0,
0,
0
],
[
0.3359910845756531,
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0.5
],
[
0,
0.6640089154243469,
0.5
]
] | {
"a": 5.537625312805176,
"b": 5.537625312805176,
"c": 5.528872489929199,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | MgIn2 | hard_negative | false | null | 0 | 0.033757 | -0.016918 | true | [
"metallic"
] | null |
mp-1185801 | [
"Mg",
"Ag"
] | [
12,
12,
12,
12,
12,
47
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.31941941380500793,
0,
0.5
],
[
0.6805806159973145,
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0.5
],
[
0,
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0.5
],
[
0.3333333432674408,
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0
],
[
0,
0,
0
]
] | {
"a": 5.362179279327393,
"b": 5.362179279327393,
"c": 4.947433948516846,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Mg5Ag | hard_negative | false | null | 0 | 0.03059 | -0.046217 | true | [
"metallic"
] | null |
mp-1185803 | [
"Mg",
"Cu"
] | [
12,
12,
12,
12,
12,
29
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3165600001811981,
0,
0
],
[
0.6834400296211243,
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0
],
[
0,
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0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0.5
]
] | {
"a": 5.3126397132873535,
"b": 5.3126397132873535,
"c": 4.8823652267456055,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Mg5Cu | hard_negative | false | null | 0 | 0.072453 | 0.028713 | true | [
"metallic"
] | null |
mp-1185814 | [
"Mg",
"Hg"
] | [
12,
12,
12,
12,
12,
80
] | 6 | 2 | [
[
0.3265569806098938,
0,
0.5
],
[
0.6734430193901062,
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0.5
],
[
0,
0.3265569806098938,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
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0
],
[
0,
0,
0
]
] | {
"a": 5.388874053955078,
"b": 5.388874053955078,
"c": 5.071284294128418,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Mg5Hg | hard_negative | false | null | 0 | 0.040791 | -0.047227 | true | [
"metallic"
] | null |
mp-1185816 | [
"Mg",
"Pd"
] | [
12,
12,
12,
12,
12,
46
] | 6 | 2 | [
[
0.3130345344543457,
0,
0.5
],
[
0.6869654655456543,
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0.5
],
[
0,
0.3130345344543457,
0.5
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[
0.3333333432674408,
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0
],
[
0.6666666865348816,
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0
],
[
0,
0,
0
]
] | {
"a": 5.258942604064941,
"b": 5.258942604064941,
"c": 4.8218994140625,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Mg5Pd | hard_negative | false | null | 0 | 0.049426 | -0.216395 | true | [
"metallic"
] | null |
mp-1185817 | [
"Mg",
"In"
] | [
12,
12,
12,
12,
12,
49
] | 6 | 2 | [
[
0,
0.6678862571716309,
0
],
[
0.3333333432674408,
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0.5
],
[
0.6678862571716309,
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],
[
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0.5
],
[
0.33211377263069153,
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0
],
[
0,
0,
0.5
]
] | {
"a": 5.5428290367126465,
"b": 5.5428290367126465,
"c": 5.060211658477783,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Mg5In | hard_negative | false | null | 0 | 0.045261 | -0.004221 | true | [
"metallic"
] | null |
mp-1185818 | [
"Mg",
"Pb"
] | [
12,
12,
12,
12,
12,
82
] | 6 | 2 | [
[
0,
0.6566715836524963,
0
],
[
0.3333333432674408,
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0.5
],
[
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0
],
[
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],
[
0.3433283865451813,
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0
],
[
0,
0,
0.5
]
] | {
"a": 5.634320259094238,
"b": 5.634320259094238,
"c": 5.101872444152832,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Mg5Pb | hard_negative | false | null | 0 | 0.037912 | 0.019725 | true | [
"metallic"
] | null |
mp-1185819 | [
"Mg",
"Sc"
] | [
12,
12,
12,
12,
12,
21
] | 6 | 2 | [
[
0,
0.6575431823730469,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6575431823730469,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.34245678782463074,
0.34245678782463074,
0
],
[
0,
0,
0.5
]
] | {
"a": 5.5719895362854,
"b": 5.5719895362854,
"c": 5.105898857116699,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Mg5Sc | hard_negative | false | null | 0 | 0.052158 | 0.041157 | true | [
"metallic"
] | null |
mp-1185833 | [
"Mg",
"Ag"
] | [
12,
47,
47,
47,
47,
47
] | 6 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0,
0.666637659072876,
0.5
],
[
0.666637659072876,
0,
0.5
],
[
0.333362340927124,
0.333362340927124,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 5.03106164932251,
"b": 5.03106164932251,
"c": 4.771819114685059,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | MgAg5 | hard_negative | false | null | 0 | 0.00543 | -0.092239 | true | [
"metallic"
] | null |
mp-1185852 | [
"Mg",
"Au"
] | [
12,
79,
79,
79,
79,
79
] | 6 | 2 | [
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0.6707944273948669,
0
],
[
0.6707944273948669,
0,
0
],
[
0.32920554280281067,
0.32920554280281067,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 5.026022434234619,
"b": 5.026022434234619,
"c": 4.783374309539795,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | MgAu5 | hard_negative | false | null | 0 | 0.01531 | -0.255085 | true | [
"metallic"
] | null |
mp-1185855 | [
"Mg",
"Bi"
] | [
12,
83,
83,
83,
83,
83
] | 6 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3083359897136688,
0,
0
],
[
0.6916639804840088,
0.6916639804840088,
0
],
[
0,
0.3083359897136688,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 6.077688694000244,
"b": 6.077688694000244,
"c": 5.689058780670166,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | MgBi5 | hard_negative | false | null | 0 | 0.133806 | 0.084176 | true | [
"metallic"
] | null |
mp-1185863 | [
"Mg",
"Ge"
] | [
12,
32,
32,
32,
32,
32
] | 6 | 2 | [
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0.6698489785194397,
0
],
[
0.6698489785194397,
0,
0
],
[
0.3301509916782379,
0.3301509916782379,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 5.264142036437988,
"b": 5.264142036437988,
"c": 4.856654167175293,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | MgGe5 | hard_negative | false | null | 0 | 0.263498 | 0.177523 | true | [
"metallic"
] | null |
mp-1185887 | [
"Mg",
"Hg"
] | [
12,
80,
80,
80,
80,
80
] | 6 | 2 | [
[
0,
0,
0
],
[
0,
0.6880219578742981,
0.5
],
[
0.6880219578742981,
0,
0.5
],
[
0.3119780421257019,
0.3119780421257019,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] | {
"a": 6.07821798324585,
"b": 6.07821798324585,
"c": 4.559735298156738,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | MgHg5 | hard_negative | false | null | 0 | 0.049671 | -0.016072 | true | [
"metallic"
] | null |
mp-1185922 | [
"Mg",
"In"
] | [
12,
49,
49,
49,
49,
49
] | 6 | 2 | [
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0.6775845885276794,
0
],
[
0.6775845885276794,
0,
0
],
[
0.32241544127464294,
0.32241544127464294,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 6.001587867736816,
"b": 6.001587867736816,
"c": 4.937876224517822,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | MgIn5 | hard_negative | false | null | 0 | 0.067756 | 0.042418 | true | [
"metallic"
] | null |
mp-1185948 | [
"Mg",
"Pt"
] | [
12,
12,
78,
78,
78,
78
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0.5
],
[
0,
0.3338172137737274,
0
],
[
0.3338172137737274,
0,
0
],
[
0.666182816028595,
0.666182816028595,
0
]
] | {
"a": 4.858821392059326,
"b": 4.858821392059326,
"c": 4.528670310974121,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | MgPt2 | hard_negative | false | null | 0 | 0.039328 | -0.573021 | true | [
"metallic"
] | null |
mp-1185952 | [
"Mg",
"Pt"
] | [
12,
78,
78,
78,
78,
78
] | 6 | 2 | [
[
0,
0,
0
],
[
0.6599730253219604,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.34002700448036194,
0.34002700448036194,
0.5
],
[
0,
0.6599730253219604,
0.5
],
[
0.3333333432674408,
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0
]
] | {
"a": 4.891966342926025,
"b": 4.891966342926025,
"c": 4.562534809112549,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | MgPt5 | hard_negative | false | null | 0 | 0.073769 | -0.311884 | true | [
"metallic"
] | null |
mp-1187963 | [
"Mg",
"Yb"
] | [
70,
70,
70,
70,
70,
12
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3248376250267029,
0,
0
],
[
0.6751623749732971,
0.6751623749732971,
0
],
[
0,
0.3248376250267029,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0.5
]
] | {
"a": 6.006971836090088,
"b": 6.006971836090088,
"c": 5.565062522888184,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Yb5Mg | hard_negative | false | null | 0 | 0.044336 | 0.013361 | true | [
"metallic"
] | null |
mp-1200130 | [
"Rb",
"Tl"
] | [
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81
] | 42 | 2 | [
[
0.38695842027664185,
0.38695842027664185,
0.8148128986358643
],
[
0.6130415797233582,
0,
0.8148128986358643
],
[
0,
0.6130415797233582,
0.8148128986358643
],
[
0.38695842027664185,
0.38695842027664185,
0.18518713116645813
],
[
0.6130415797233582,... | {
"a": 10.43831729888916,
"b": 10.43831729888916,
"c": 17.841510772705078,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Rb5Tl9 | hard_negative | false | null | 0 | 0 | -0.11273 | true | [
"metallic"
] | null |
mp-1279 | [
"N",
"Ta"
] | [
73,
73,
73,
7,
7,
7
] | 6 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3923921585083008,
0,
0
],
[
0.6076078414916992,
0.6076078414916992,
0
],
[
0,
0.3923921585083008,
0
]
] | {
"a": 5.208495616912842,
"b": 5.208495616912842,
"c": 2.914747714996338,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | TaN | hard_negative | false | null | 0 | 0 | -1.358706 | true | [
"metallic"
] | null |
mp-1287 | [
"S",
"K"
] | [
19,
19,
19,
19,
19,
19,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0,
0.6421359181404114,
0.5
],
[
0.3578640818595886,
0.3578640818595886,
0.5
],
[
0.6421359181404114,
0,
0.5
],
[
0,
0.3071432411670685,
0
],
[
0.6928567290306091,
0.6928567290306091,
0
],
[
0.3071432411670685,
0,
0
],
... | {
"a": 8.512543678283691,
"b": 8.512543678283691,
"c": 5.846139907836914,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | KS | general_inorganic | false | null | 1.469 | 0 | -1.09948 | false | [
"sulfide"
] | null |
mp-13446 | [
"P",
"Co"
] | [
27,
27,
27,
27,
27,
27,
15,
15,
15
] | 9 | 2 | [
[
0.6041401028633118,
0,
0.5
],
[
0.39585986733436584,
0.39585986733436584,
0.5
],
[
0,
0.6041401028633118,
0.5
],
[
0,
0.25812941789627075,
0
],
[
0.7418705821037292,
0.7418705821037292,
0
],
[
0.25812941789627075,
0,
0
]... | {
"a": 5.7045578956604,
"b": 5.7045578956604,
"c": 3.3629508018493652,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Co2P | hard_negative | false | null | 0 | 0.021158 | -0.385181 | true | [
"metallic"
] | null |
mp-1345 | [
"P",
"Ca"
] | [
20,
20,
20,
20,
20,
20,
15,
15,
15,
15,
15,
15
] | 12 | 2 | [
[
0,
0.6425983309745789,
0.5
],
[
0.35740169882774353,
0.35740169882774353,
0.5
],
[
0.6425983309745789,
0,
0.5
],
[
0,
0.3082209825515747,
0
],
[
0.6917790174484253,
0.6917790174484253,
0
],
[
0.3082209825515747,
0,
0
],
... | {
"a": 7.653613090515137,
"b": 7.653613090515137,
"c": 5.721484184265137,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | CaP | general_inorganic | false | null | 0.3443 | 0 | -1.256458 | false | null | null |
mp-1545896 | [
"Li",
"Sb"
] | [
3,
3,
3,
3,
3,
3,
51,
51,
51
] | 9 | 2 | [
[
0,
0.7039592266082764,
0
],
[
0.7039592266082764,
0,
0
],
[
0.296040803194046,
0.296040803194046,
0
],
[
0,
0.37063032388687134,
0.5
],
[
0.37063032388687134,
0,
0.5
],
[
0.6293696761131287,
0.6293696761131287,
0.5
],
... | {
"a": 7.9538421630859375,
"b": 7.9538421630859375,
"c": 3.2014172077178955,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Li2Sb | hard_negative | true | 6 | 0 | 0 | -0.677205 | true | [
"li",
"metallic"
] | null |
mp-18206 | [
"Co",
"As"
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 36 | 2 | [
[
0.3123829960823059,
0,
0
],
[
0.6876170039176941,
0.6876170039176941,
0
],
[
0,
0.3123829960823059,
0
],
[
0.796845018863678,
0,
0
],
[
0.20315499603748322,
0.20315499603748322,
0
],
[
0,
0.796845018863678,
0
],
[
... | {
"a": 11.897913932800293,
"b": 11.897913932800293,
"c": 3.5819339752197266,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Co2As | hard_negative | false | null | 0 | 0.05949 | -0.085569 | true | [
"metallic"
] | null |
mp-1849 | [
"P",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
15,
15,
15
] | 9 | 2 | [
[
0.6022419333457947,
0,
0.5
],
[
0.39775803685188293,
0.39775803685188293,
0.5
],
[
0,
0.6022419333457947,
0.5
],
[
0,
0.255334734916687,
0
],
[
0.744665265083313,
0.744665265083313,
0
],
[
0.255334734916687,
0,
0
],
[
... | {
"a": 6.077013969421387,
"b": 6.077013969421387,
"c": 3.2383761405944824,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Mn2P | hard_negative | false | null | 0 | 0 | -0.513148 | true | [
"metallic"
] | null |
mp-20026 | [
"Co",
"Pu"
] | [
94,
94,
94,
94,
94,
94,
27,
27,
27
] | 9 | 2 | [
[
0.5770835280418396,
0,
0.5
],
[
0.4229165017604828,
0.4229165017604828,
0.5
],
[
0,
0.5770835280418396,
0.5
],
[
0,
0.25518250465393066,
0
],
[
0.7448174953460693,
0.7448174953460693,
0
],
[
0.25518250465393066,
0,
0
],
... | {
"a": 7.227931022644043,
"b": 7.227931022644043,
"c": 4.036783218383789,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Pu2Co | hard_negative | false | null | 0 | 0.144367 | 0.094514 | true | [
"metallic"
] | null |
mp-20061 | [
"Ge",
"Pt"
] | [
32,
32,
32,
78,
78,
78,
78,
78,
78
] | 9 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0,
0,
0.5
],
[
0.6218124032020569,
0,
0.5
],
[
0.3781875967979431,
0.3781875967979431,
0.5
],
[
0,
0.6218124032020569,
0.5
],
... | {
"a": 6.743987083435059,
"b": 6.743987083435059,
"c": 3.5409626960754395,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | GePt2 | hard_negative | false | null | 0 | 0.02575 | -0.371081 | true | [
"metallic"
] | null |
mp-21167 | [
"P",
"Ni"
] | [
28,
28,
28,
28,
28,
28,
15,
15,
15
] | 9 | 2 | [
[
0.6002910137176514,
0,
0.5
],
[
0,
0.6002910137176514,
0.5
],
[
0.7401948571205139,
0.7401948571205139,
0
],
[
0,
0.2598051428794861,
0
],
[
0.39970898628234863,
0.39970898628234863,
0.5
],
[
0.2598051428794861,
0,
0
],
... | {
"a": 5.819652080535889,
"b": 5.819652080535889,
"c": 3.3358235359191895,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Ni2P | hard_negative | false | null | 0 | 0.002234 | -0.473825 | true | [
"metallic"
] | null |
mp-22064 | [
"Cr",
"As"
] | [
24,
24,
24,
24,
24,
24,
33,
33,
33
] | 9 | 2 | [
[
0.6029844880104065,
0.6029844880104065,
0.5
],
[
0.3970155119895935,
0,
0.5
],
[
0,
0.3970155119895935,
0.5
],
[
0,
0.7489345073699951,
0
],
[
0.7489345073699951,
0,
0
],
[
0.2510654926300049,
0.2510654926300049,
0
],
... | {
"a": 6.439201831817627,
"b": 6.439201831817627,
"c": 3.609600067138672,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Cr2As | hard_negative | false | null | 0 | 0.111826 | -0.011915 | true | [
"metallic"
] | null |
mp-2340 | [
"O",
"Na"
] | [
11,
11,
11,
11,
11,
11,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0,
0.7000375390052795,
0.5
],
[
0.29996243119239807,
0.29996243119239807,
0.5
],
[
0.7000375390052795,
0,
0.5
],
[
0,
0.36572569608688354,
0
],
[
0.6342743039131165,
0.6342743039131165,
0
],
[
0.36572569608688354,
0,
0
]... | {
"a": 6.1353678703308105,
"b": 6.1353678703308105,
"c": 4.424870491027832,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Na2O2 | general_inorganic | false | null | 1.7361 | 0 | -1.298096 | false | [
"oxide"
] | null |
mp-2849 | [
"S",
"U"
] | [
92,
92,
92,
16,
16,
16,
16,
16,
16
] | 9 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0
],
[
0,
0.594228982925415,
0
],
[
0.40577104687690735,
0.40577104687690735,
0
],
[
0.594228982925415,
0,
0
],
[
... | {
"a": 7.2870564460754395,
"b": 7.2870564460754395,
"c": 4.057864665985107,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | US2 | hard_negative | false | null | 0 | 0 | -1.78433 | true | [
"sulfide",
"metallic"
] | null |
mp-30218 | [
"P",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
15,
15,
15
] | 9 | 2 | [
[
0,
0.25397253036499023,
0.5
],
[
0.25397253036499023,
0,
0.5
],
[
0.7460274696350098,
0.7460274696350098,
0.5
],
[
0.5916446447372437,
0,
0
],
[
0.40835535526275635,
0.40835535526275635,
0
],
[
0,
0.5916446447372437,
0
]... | {
"a": 6.6049652099609375,
"b": 6.6049652099609375,
"c": 3.5063834190368652,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Ti2P | hard_negative | false | null | 0 | 0 | -1.128355 | true | [
"metallic"
] | null |
mp-308 | [
"O",
"U"
] | [
92,
92,
92,
8,
8,
8,
8,
8,
8,
8,
8
] | 11 | 2 | [
[
0,
0.35153600573539734,
0
],
[
0.648464024066925,
0.648464024066925,
0
],
[
0.35153600573539734,
0,
0
],
[
0,
0.3589959740638733,
0.5
],
[
0.6410040259361267,
0.6410040259361267,
0.5
],
[
0.3589959740638733,
0,
0.5
],
... | {
"a": 6.793398857116699,
"b": 6.793398857116699,
"c": 4.132863998413086,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | U3O8 | hard_negative | false | null | 0 | 0.002885 | -3.706795 | true | [
"oxide",
"metallic"
] | null |
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