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
],
[
0.40495210886001587,
0.40495210886001587,
0
],
[
0.5950478911399841,
0,
0
],
[
0,
0.5950478911399841,
0
]
] |
{
"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
],
[
0,
0.2774744927883148,
0
],
[
0.7225254774093628,
0.7225254774093628,
0
],
[
0.2774744927883148,
0,
0
]
] |
{
"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
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
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
],
[
0.6666666865348816,
0.3333333432674408,
0.20560508966445923
],
[
0.6666666865348816,
0.3333333432674408,
0.7943949103355408
],
[
0.3333333432674408,
0.6666666865348816,
0.7943949103355408
],
[
0.3333333432674408,
0.6666666865348816,
0.20560508966445923
],
[
0,
0,
0.7003340125083923
],
[
0,
0,
0.29966598749160767
]
] |
{
"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,
0.5
],
[
0.3406589925289154,
0.3406589925289154,
0.5
],
[
0.6593409776687622,
0,
0.5
]
] |
{
"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
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0,
0,
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
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
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
],
[
0.3929043710231781,
0.3929043710231781,
0.5
],
[
0.6070956587791443,
0,
0.5
],
[
0,
0.6070956587791443,
0.5
]
] |
{
"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
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
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,
0.3333333432674408,
0.5
],
[
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
],
[
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,
0.3333333432674408,
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
],
[
0.6666666865348816,
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,
0.3333333432674408,
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,
0.6838725209236145,
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,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
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,
0.6666666865348816,
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,
0.6666666865348816,
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,
0.3333333432674408,
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
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0.5
]
] |
{
"a": 5.705184459686279,
"b": 5.705184459686279,
"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
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
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
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"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
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
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
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
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,
0.6666666865348816,
0.5
],
[
0,
0.6655718088150024,
0
],
[
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
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"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,
0.3413335084915161,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"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
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
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,
0.6682336926460266,
0
],
[
0.3317663073539734,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"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,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"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,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
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,
0.6746469736099243,
0
],
[
0.3253529965877533,
0,
0
],
[
0,
0.3253529965877533,
0
],
[
0,
0,
0.7277889847755432
],
[
0,
0,
0.2722109854221344
],
[
0.6666666865348816,
0.3333333432674408,
0.7666550278663635
],
[
0.6666666865348816,
0.3333333432674408,
0.23334500193595886
],
[
0.3333333432674408,
0.6666666865348816,
0.7666550278663635
],
[
0.3333333432674408,
0.6666666865348816,
0.23334500193595886
]
] |
{
"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,
0.38888853788375854,
0.5
],
[
0,
0.6111114621162415,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.2767350971698761,
0,
0
],
[
0,
0,
0.5
]
] |
{
"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,
0.48851948976516724,
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,
0.6666666865348816,
0.5
],
[
0.5493528246879578,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.45064717531204224,
0.45064717531204224,
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
],
[
0.3218109905719757,
0.3218109905719757,
0
],
[
0.6666666865348816,
0.3333333432674408,
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
],
[
0.3115157186985016,
0.3115157186985016,
0
],
[
0.6666666865348816,
0.3333333432674408,
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,
0.6666666865348816,
0
],
[
0.6640089154243469,
0,
0.5
],
[
0,
0,
0
],
[
0.3359910845756531,
0.3359910845756531,
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,
0.6805806159973145,
0.5
],
[
0,
0.31941941380500793,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
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,
0.6834400296211243,
0
],
[
0,
0.3165600001811981,
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,
0.6734430193901062,
0.5
],
[
0,
0.3265569806098938,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
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,
0.6869654655456543,
0.5
],
[
0,
0.3130345344543457,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
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,
0.6666666865348816,
0.5
],
[
0.6678862571716309,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.33211377263069153,
0.33211377263069153,
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,
0.6666666865348816,
0.5
],
[
0.6566715836524963,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3433283865451813,
0.3433283865451813,
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,
0.6666666865348816,
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,
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] |
{
"a": 10.43831729888916,
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"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,
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0.5
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[
0.3923921585083008,
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0
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[
0.6076078414916992,
0.6076078414916992,
0
],
[
0,
0.3923921585083008,
0
]
] |
{
"a": 5.208495616912842,
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"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
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[
0.3578640818595886,
0.3578640818595886,
0.5
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0.6421359181404114,
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0.5
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0,
0.3071432411670685,
0
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0.6928567290306091,
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0.3071432411670685,
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[
0,
0,
0.6809760928153992
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[
0,
0,
0.31902387738227844
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] |
{
"a": 8.512543678283691,
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"alpha": 90,
"beta": 90,
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}
| 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
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0.39585986733436584,
0.39585986733436584,
0.5
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0.6041401028633118,
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0,
0.25812941789627075,
0
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0.7418705821037292,
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0
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0.25812941789627075,
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0
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0,
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0.6666666865348816,
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0
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[
0.3333333432674408,
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0
]
] |
{
"a": 5.7045578956604,
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"c": 3.3629508018493652,
"alpha": 90,
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"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
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[
0.35740169882774353,
0.35740169882774353,
0.5
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0.6425983309745789,
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0.5
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0,
0.3082209825515747,
0
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0.3082209825515747,
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[
0,
0,
0.6953120827674866
],
[
0,
0,
0.3046879172325134
]
] |
{
"a": 7.653613090515137,
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"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
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[
0.7039592266082764,
0,
0
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[
0.296040803194046,
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0
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0,
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0.5
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0.37063032388687134,
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0.6666666865348816,
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0
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[
0.3333333432674408,
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0
]
] |
{
"a": 7.9538421630859375,
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"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,
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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
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0.6876170039176941,
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0
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[
0.20315499603748322,
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0
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0.796845018863678,
0
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0.17245900630950928,
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0.502780020236969,
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0.3333333432674408,
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0
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[
0.6666666865348816,
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0
]
] |
{
"a": 11.897913932800293,
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"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
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[
0.39775803685188293,
0.39775803685188293,
0.5
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0.6022419333457947,
0.5
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[
0,
0.255334734916687,
0
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0
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0.255334734916687,
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0
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[
0.3333333432674408,
0.6666666865348816,
0
],
[
0,
0,
0.5
]
] |
{
"a": 6.077013969421387,
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"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
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[
0,
0.5770835280418396,
0.5
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[
0,
0.25518250465393066,
0
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[
0.7448174953460693,
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0
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[
0.25518250465393066,
0,
0
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[
0.6666666865348816,
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0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0,
0,
0.5
]
] |
{
"a": 7.227931022644043,
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"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
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[
0,
0.6218124032020569,
0.5
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[
0,
0.28307250142097473,
0
],
[
0.7169275283813477,
0.7169275283813477,
0
],
[
0.28307250142097473,
0,
0
]
] |
{
"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
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[
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0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
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
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[
0.3970155119895935,
0,
0.5
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[
0,
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0.5
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[
0,
0.7489345073699951,
0
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[
0.7489345073699951,
0,
0
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[
0.2510654926300049,
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0
],
[
0.3333333432674408,
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0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] |
{
"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
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[
0.29996243119239807,
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0.5
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0.7000375390052795,
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0.5
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[
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0.36572569608688354,
0
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[
0.6342743039131165,
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[
0.36572569608688354,
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[
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],
[
0.3333333432674408,
0.6666666865348816,
0.6744459867477417
],
[
0.3333333432674408,
0.6666666865348816,
0.3255540132522583
],
[
0,
0,
0.8276728391647339
],
[
0,
0,
0.1723271608352661
]
] |
{
"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
],
[
0.25937071442604065,
0,
0.5
],
[
0.740629255771637,
0.740629255771637,
0.5
],
[
0,
0.25937071442604065,
0.5
]
] |
{
"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
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"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
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.7473408579826355,
0,
0
],
[
0.2526591420173645,
0.2526591420173645,
0
],
[
0,
0.7473408579826355,
0
]
] |
{
"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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