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-10680
|
[
"Se",
"Ba"
] |
[
56,
34
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.0145440101623535,
"b": 4.0145440101623535,
"c": 4.0145440101623535,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
BaSe
|
general_inorganic
| false
| null | 1.2126
| 0.201262
| -2.0825
| false
| null | null |
mp-1068212
|
[
"O",
"Fe"
] |
[
26,
26,
8,
8,
8
] | 5
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 3.7885119915008545,
"b": 3.7885119915008545,
"c": 3.7885119915008545,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Fe2O3
|
hard_negative
| false
| null | 0
| 0.85961
| -0.847482
| true
|
[
"oxide",
"metallic"
] | null |
mp-10684
|
[
"Ca",
"Te"
] |
[
20,
52
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.9260499477386475,
"b": 3.9260499477386475,
"c": 3.9260499477386475,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CaTe
|
hard_negative
| false
| null | 0
| 0.31225
| -1.605264
| true
|
[
"metallic"
] | null |
mp-10694
|
[
"F",
"Sc"
] |
[
21,
9,
9,
9
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 4.039341449737549,
"b": 4.039341449737549,
"c": 4.039341449737549,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ScF3
|
general_inorganic
| false
| null | 6.0978
| 0.000251
| -4.217616
| false
|
[
"halide"
] | null |
mp-1073
|
[
"Ca",
"Cd"
] |
[
20,
48
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.809260368347168,
"b": 3.809260368347168,
"c": 3.809260368347168,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CaCd
|
hard_negative
| false
| null | 0
| 0
| -0.335542
| true
|
[
"metallic"
] | null |
mp-1076
|
[
"B",
"K"
] |
[
19,
5,
5,
5,
5,
5,
5
] | 7
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0.698917806148529,
0,
0
],
[
0.30108222365379333,
0,
0
],
[
0,
0,
0.698917806148529
],
[
0,
0,
0.30108222365379333
],
[
0,
0.30108222365379333,
0
],
[
0,
0.698917806148529,
0
]
] |
{
"a": 4.212389945983887,
"b": 4.212389945983887,
"c": 4.212389945983887,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
KB6
|
hard_negative
| false
| null | 0
| 0
| -0.080323
| true
|
[
"metallic"
] | null |
mp-1076927
|
[
"Gd",
"Pb"
] |
[
64,
82,
82,
82
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 4.869906425476074,
"b": 4.869906425476074,
"c": 4.869906425476074,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
GdPb3
|
hard_negative
| false
| null | 0
| 0
| -0.377176
| true
|
[
"metallic"
] | null |
mp-1082
|
[
"V",
"Ir"
] |
[
23,
77,
77,
77
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 3.8168160915374756,
"b": 3.8168160915374756,
"c": 3.8168160915374756,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
VIr3
|
hard_negative
| false
| null | 0
| 0.015957
| -0.542072
| true
|
[
"metallic"
] | null |
mp-10871
|
[
"Al",
"Au"
] |
[
13,
79
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.2239420413970947,
"b": 3.2239420413970947,
"c": 3.2239420413970947,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
AlAu
|
hard_negative
| false
| null | 0
| 0.152195
| -0.270786
| true
|
[
"metallic"
] | null |
mp-10879
|
[
"Al",
"Ce"
] |
[
58,
13
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.673358917236328,
"b": 3.673358917236328,
"c": 3.673358917236328,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CeAl
|
hard_negative
| false
| null | 0
| 0.104271
| -0.291246
| true
|
[
"metallic"
] | null |
mp-10889
|
[
"Al",
"La"
] |
[
57,
57,
57,
13
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.977451801300049,
"b": 4.977451801300049,
"c": 4.977451801300049,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
La3Al
|
hard_negative
| false
| null | 0
| 0.040546
| -0.217358
| true
|
[
"metallic"
] | null |
mp-1089
|
[
"Ti",
"Ir"
] |
[
22,
77,
77,
77
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 3.8576817512512207,
"b": 3.8576817512512207,
"c": 3.8576817512512207,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TiIr3
|
hard_negative
| false
| null | 0
| 0
| -0.732922
| true
|
[
"metallic"
] | null |
mp-10890
|
[
"Li",
"Al"
] |
[
3,
13,
13,
13
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 3.9958369731903076,
"b": 3.9958369731903076,
"c": 3.9958369731903076,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
LiAl3
|
hard_negative
| true
| 1
| 0
| 0.01095
| -0.09329
| true
|
[
"li",
"metallic"
] | null |
mp-10902
|
[
"Al",
"Pr"
] |
[
59,
13
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.759613513946533,
"b": 3.759613513946533,
"c": 3.759613513946533,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
PrAl
|
hard_negative
| false
| null | 0
| 0.076994
| -0.364127
| true
|
[
"metallic"
] | null |
mp-10903
|
[
"Al",
"Pt"
] |
[
13,
78
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.091546058654785,
"b": 3.091546058654785,
"c": 3.091546058654785,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
AlPt
|
hard_negative
| false
| null | 0
| 0.110732
| -1.020283
| true
|
[
"metallic"
] | null |
mp-10907
|
[
"Al",
"Pu"
] |
[
94,
13,
13,
13
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.253897190093994,
"b": 4.253897190093994,
"c": 4.253897190093994,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
PuAl3
|
hard_negative
| false
| null | 0
| 0.045442
| -0.361573
| true
|
[
"metallic"
] | null |
mp-10908
|
[
"Al",
"Re"
] |
[
13,
75
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.0627429485321045,
"b": 3.0627429485321045,
"c": 3.0627429485321045,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
AlRe
|
hard_negative
| false
| null | 0
| 0.305362
| -0.076833
| true
|
[
"metallic"
] | null |
mp-1092
|
[
"Ho",
"Hg"
] |
[
67,
80
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.676156759262085,
"b": 3.676156759262085,
"c": 3.676156759262085,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
HoHg
|
hard_negative
| false
| null | 0
| 0
| -0.573106
| true
|
[
"metallic"
] | null |
mp-1094082
|
[
"O",
"Ni"
] |
[
28,
28,
28,
28,
8
] | 5
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.862626075744629,
"b": 3.862626075744629,
"c": 3.862626075744629,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Ni4O
|
hard_negative
| false
| null | 0
| 1.389964
| 0.90273
| true
|
[
"oxide",
"metallic"
] | null |
mp-1094084
|
[
"N",
"Ni"
] |
[
28,
28,
28,
28,
7,
7,
7
] | 7
| 2
|
[
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 3.9611120223999023,
"b": 3.9611120223999023,
"c": 3.9611120223999023,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Ni4N3
|
hard_negative
| false
| null | 0
| 0.29447
| 0.29447
| true
|
[
"metallic"
] | null |
mp-1094090
|
[
"N",
"Ni"
] |
[
28,
28,
28,
28,
7
] | 5
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.7151389122009277,
"b": 3.7151389122009277,
"c": 3.7151389122009277,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Ni4N
|
hard_negative
| false
| null | 0
| 0.066688
| 0.066688
| true
|
[
"metallic"
] | null |
mp-1094096
|
[
"O",
"Ni"
] |
[
28,
28,
28,
28,
8,
8,
8
] | 7
| 2
|
[
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.164039134979248,
"b": 4.164039134979248,
"c": 4.164039134979248,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Ni4O3
|
hard_negative
| false
| null | 0
| 0.430992
| -0.613081
| true
|
[
"oxide",
"metallic"
] | null |
mp-1094669
|
[
"Mg",
"Sn"
] |
[
12,
50
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.62314772605896,
"b": 3.62314772605896,
"c": 3.62314772605896,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
MgSn
|
hard_negative
| false
| null | 0
| 0.055988
| -0.069336
| true
|
[
"metallic"
] | null |
mp-1094670
|
[
"Li",
"Mg"
] |
[
3,
12,
12,
12
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 4.411068916320801,
"b": 4.411068916320801,
"c": 4.411068916320801,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
LiMg3
|
hard_negative
| true
| 1
| 0
| 0.033975
| -0.007838
| true
|
[
"li",
"metallic"
] | null |
mp-1094705
|
[
"Y",
"Sn"
] |
[
39,
50
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.800304889678955,
"b": 3.800304889678955,
"c": 3.800304889678955,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
YSn
|
hard_negative
| false
| null | 0
| 0.174315
| -0.557741
| true
|
[
"metallic"
] | null |
mp-1094724
|
[
"Mg",
"Sb"
] |
[
12,
12,
12,
51
] | 4
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.522793769836426,
"b": 4.522793769836426,
"c": 4.522793769836426,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Mg3Sb
|
hard_negative
| false
| null | 0
| 0.073689
| -0.193893
| true
|
[
"metallic"
] | null |
mp-1094726
|
[
"Mg",
"Ti"
] |
[
12,
22
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.355945110321045,
"b": 3.355945110321045,
"c": 3.355945110321045,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
MgTi
|
hard_negative
| false
| null | 0
| 0.276471
| 0.276471
| true
|
[
"metallic"
] | null |
mp-1094731
|
[
"Mg",
"Sr"
] |
[
38,
12,
12,
12
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 4.942525863647461,
"b": 4.942525863647461,
"c": 4.942525863647461,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
SrMg3
|
hard_negative
| false
| null | 0
| 0.102616
| 0.025682
| true
|
[
"metallic"
] | null |
mp-1094743
|
[
"Mg",
"Zr"
] |
[
12,
40
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.5266199111938477,
"b": 3.5266199111938477,
"c": 3.5266199111938477,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
MgZr
|
hard_negative
| false
| null | 0
| 0.10289
| 0.10289
| true
|
[
"metallic"
] | null |
mp-1094768
|
[
"Mg",
"Zr"
] |
[
12,
40,
40,
40
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 4.4806389808654785,
"b": 4.4806389808654785,
"c": 4.4806389808654785,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
MgZr3
|
hard_negative
| false
| null | 0
| 0.019267
| 0.019267
| true
|
[
"metallic"
] | null |
mp-1094769
|
[
"Mg",
"Y"
] |
[
39,
39,
39,
12
] | 4
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.945907115936279,
"b": 4.945907115936279,
"c": 4.945907115936279,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Y3Mg
|
hard_negative
| false
| null | 0
| 0.101285
| 0.064097
| true
|
[
"metallic"
] | null |
mp-1094779
|
[
"Mg",
"Zn"
] |
[
12,
30
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.2629170417785645,
"b": 3.2629170417785645,
"c": 3.2629170417785645,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
MgZn
|
hard_negative
| false
| null | 0
| 0.043205
| -0.063049
| true
|
[
"metallic"
] | null |
mp-1094786
|
[
"Mg",
"Sr"
] |
[
38,
38,
38,
12
] | 4
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 5.650219917297363,
"b": 5.650219917297363,
"c": 5.650219917297363,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Sr3Mg
|
hard_negative
| false
| null | 0
| 0.074383
| 0.040572
| true
|
[
"metallic"
] | null |
mp-1094791
|
[
"Mg",
"Zn"
] |
[
12,
12,
12,
30
] | 4
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.275517463684082,
"b": 4.275517463684082,
"c": 4.275517463684082,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Mg3Zn
|
hard_negative
| false
| null | 0
| 0.056218
| 0.003091
| true
|
[
"metallic"
] | null |
mp-1094792
|
[
"Mg",
"Zr"
] |
[
12,
12,
12,
40
] | 4
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.442205429077148,
"b": 4.442205429077148,
"c": 4.442205429077148,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Mg3Zr
|
hard_negative
| false
| null | 0
| 0.058783
| 0.058783
| true
|
[
"metallic"
] | null |
mp-1094802
|
[
"Mg",
"Sn"
] |
[
12,
50,
50,
50
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 4.670273780822754,
"b": 4.670273780822754,
"c": 4.670273780822754,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
MgSn3
|
hard_negative
| false
| null | 0
| 0.034546
| -0.028116
| true
|
[
"metallic"
] | null |
mp-1094839
|
[
"Mg",
"Cd"
] |
[
12,
48,
48,
48
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 4.39498233795166,
"b": 4.39498233795166,
"c": 4.39498233795166,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
MgCd3
|
hard_negative
| false
| null | 0
| 0.018097
| -0.029219
| true
|
[
"metallic"
] | null |
mp-1094849
|
[
"Mg",
"Ga"
] |
[
12,
31
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.3294594287872314,
"b": 3.3294594287872314,
"c": 3.3294594287872314,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
MgGa
|
hard_negative
| false
| null | 0
| 0.022138
| -0.111085
| true
|
[
"metallic"
] | null |
mp-1094855
|
[
"Mg",
"La"
] |
[
57,
57,
57,
12
] | 4
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 5.139095306396484,
"b": 5.139095306396484,
"c": 5.139095306396484,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
La3Mg
|
hard_negative
| false
| null | 0
| 0.043495
| -0.006907
| true
|
[
"metallic"
] | null |
mp-1094857
|
[
"Mg",
"Ca"
] |
[
20,
20,
20,
12
] | 4
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 5.288813591003418,
"b": 5.288813591003418,
"c": 5.288813591003418,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Ca3Mg
|
hard_negative
| false
| null | 0
| 0.043458
| -0.000604
| true
|
[
"metallic"
] | null |
mp-1094867
|
[
"Mg",
"Zn"
] |
[
12,
30,
30,
30
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 3.9662864208221436,
"b": 3.9662864208221436,
"c": 3.9662864208221436,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
MgZn3
|
hard_negative
| false
| null | 0
| 0.051993
| -0.046981
| true
|
[
"metallic"
] | null |
mp-1094874
|
[
"Zr",
"Sn"
] |
[
40,
50
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.5800859928131104,
"b": 3.5800859928131104,
"c": 3.5800859928131104,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ZrSn
|
hard_negative
| false
| null | 0
| 0.291962
| -0.310181
| true
|
[
"metallic"
] | null |
mp-1094889
|
[
"Li",
"Mg"
] |
[
3,
12
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.4153261184692383,
"b": 3.4153261184692383,
"c": 3.4153261184692383,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
LiMg
|
hard_negative
| true
| 1
| 0
| 0.006519
| -0.045694
| true
|
[
"li",
"metallic"
] | null |
mp-1094904
|
[
"Mg",
"Ce"
] |
[
58,
58,
58,
12
] | 4
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.814688205718994,
"b": 4.814688205718994,
"c": 4.814688205718994,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Ce3Mg
|
hard_negative
| false
| null | 0
| 0.103014
| 0.084818
| true
|
[
"metallic"
] | null |
mp-1094922
|
[
"Mg",
"Ca"
] |
[
20,
12,
12,
12
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 4.7539472579956055,
"b": 4.7539472579956055,
"c": 4.7539472579956055,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CaMg3
|
hard_negative
| false
| null | 0
| 0.078198
| -0.009926
| true
|
[
"metallic"
] | null |
mp-1094958
|
[
"Mg",
"Hf"
] |
[
72,
12,
12,
12
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 4.433375835418701,
"b": 4.433375835418701,
"c": 4.433375835418701,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
HfMg3
|
hard_negative
| false
| null | 0
| 0.166751
| 0.166751
| true
|
[
"metallic"
] | null |
mp-1094967
|
[
"Mg",
"Sb"
] |
[
12,
51
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.6553080081939697,
"b": 3.6553080081939697,
"c": 3.6553080081939697,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
MgSb
|
hard_negative
| false
| null | 0
| 0.16906
| -0.187716
| true
|
[
"metallic"
] | null |
mp-1094969
|
[
"Mg",
"Ga"
] |
[
12,
31,
31,
31
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 4.1283979415893555,
"b": 4.1283979415893555,
"c": 4.1283979415893555,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
MgGa3
|
hard_negative
| false
| null | 0
| 0.020107
| -0.081109
| true
|
[
"metallic"
] | null |
mp-1094980
|
[
"Ca",
"Zn"
] |
[
20,
30,
30,
30
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 4.334836006164551,
"b": 4.334836006164551,
"c": 4.334836006164551,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CaZn3
|
hard_negative
| false
| null | 0
| 0.15891
| -0.106513
| true
|
[
"metallic"
] | null |
mp-1094990
|
[
"Mg",
"Hf"
] |
[
72,
12
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.487394094467163,
"b": 3.487394094467163,
"c": 3.487394094467163,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
HfMg
|
hard_negative
| false
| null | 0
| 0.231854
| 0.231854
| true
|
[
"metallic"
] | null |
mp-1096797
|
[
"B",
"Hg"
] |
[
80,
5,
5,
5,
5,
5,
5
] | 7
| 2
|
[
[
0,
0,
0
],
[
0.20013800263404846,
0.5,
0.5
],
[
0.5,
0.5,
0.7998620271682739
],
[
0.5,
0.5,
0.20013800263404846
],
[
0.5,
0.20013800263404846,
0.5
],
[
0.5,
0.7998620271682739,
0.5
],
[
0.7998620271682739,
0.5,
0.5
]
] |
{
"a": 4.193085193634033,
"b": 4.193085193634033,
"c": 4.193085193634033,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
HgB6
|
hard_negative
| false
| null | 0
| 0.405588
| 0.405588
| true
|
[
"metallic"
] | null |
mp-1096825
|
[
"B",
"Pb"
] |
[
5,
5,
5,
5,
5,
5,
82
] | 7
| 2
|
[
[
0.20300300419330597,
0.5,
0.5
],
[
0.5,
0.5,
0.7969970107078552
],
[
0.5,
0.5,
0.20300300419330597
],
[
0.5,
0.20300300419330597,
0.5
],
[
0.5,
0.7969970107078552,
0.5
],
[
0.7969970107078552,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.221808910369873,
"b": 4.221808910369873,
"c": 4.221808910369873,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
B6Pb
|
general_inorganic
| false
| null | 0.9206
| 0.1151
| 0.1151
| false
| null | null |
mp-1096844
|
[
"B",
"Bi"
] |
[
83,
5,
5,
5,
5,
5,
5
] | 7
| 2
|
[
[
0,
0,
0
],
[
0.201664999127388,
0.5,
0.5
],
[
0.5,
0.5,
0.7983350157737732
],
[
0.5,
0.5,
0.201664999127388
],
[
0.5,
0.201664999127388,
0.5
],
[
0.5,
0.7983350157737732,
0.5
],
[
0.7983350157737732,
0.5,
0.5
]
] |
{
"a": 4.214034080505371,
"b": 4.214034080505371,
"c": 4.214034080505371,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
BiB6
|
hard_negative
| false
| null | 0
| 0.339287
| 0.339287
| true
|
[
"metallic"
] | null |
mp-1096854
|
[
"Ca",
"As"
] |
[
20,
20,
20,
33,
33
] | 5
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.447017192840576,
"b": 5.447017192840576,
"c": 5.447017192840576,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Ca3As2
|
hard_negative
| false
| null | 0
| 0.362518
| -0.968126
| true
|
[
"metallic"
] | null |
mp-1100771
|
[
"Ti",
"Tl"
] |
[
22,
81,
81,
81
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.600543975830078,
"b": 4.600543975830078,
"c": 4.600543975830078,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TiTl3
|
hard_negative
| false
| null | 0
| 0.300142
| 0.288851
| true
|
[
"metallic"
] | null |
mp-1100773
|
[
"Y",
"Cd"
] |
[
39,
39,
39,
48
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] |
{
"a": 4.879127025604248,
"b": 4.879127025604248,
"c": 4.879127025604248,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Y3Cd
|
hard_negative
| false
| null | 0
| 0.102938
| -0.054997
| true
|
[
"metallic"
] | null |
mp-1100774
|
[
"N",
"U"
] |
[
92,
92,
92,
7
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] |
{
"a": 4.031552791595459,
"b": 4.031552791595459,
"c": 4.031552791595459,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
U3N
|
hard_negative
| false
| null | 0
| 0.957209
| 0.166367
| true
|
[
"metallic"
] | null |
mp-1100776
|
[
"Zn",
"Bi"
] |
[
30,
83,
83,
83
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.873164176940918,
"b": 4.873164176940918,
"c": 4.873164176940918,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ZnBi3
|
hard_negative
| false
| null | 0
| 0.189677
| 0.189677
| true
|
[
"metallic"
] | null |
mp-1100784
|
[
"In",
"U"
] |
[
92,
92,
92,
49
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] |
{
"a": 4.4662628173828125,
"b": 4.4662628173828125,
"c": 4.4662628173828125,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
U3In
|
hard_negative
| false
| null | 0
| 0.325913
| 0.225068
| true
|
[
"metallic"
] | null |
mp-1103521
|
[
"Sr",
"Rh"
] |
[
38,
38,
38,
38,
38,
38,
38,
38,
45,
45,
45,
45,
45
] | 13
| 2
|
[
[
0.2511376738548279,
0.2511376738548279,
0.7488623261451721
],
[
0.2511376738548279,
0.7488623261451721,
0.2511376738548279
],
[
0.7488623261451721,
0.2511376738548279,
0.2511376738548279
],
[
0.7488623261451721,
0.7488623261451721,
0.7488623261451721
],
[
0.7488623261451721,
0.7488623261451721,
0.2511376738548279
],
[
0.7488623261451721,
0.2511376738548279,
0.7488623261451721
],
[
0.2511376738548279,
0.7488623261451721,
0.7488623261451721
],
[
0.2511376738548279,
0.2511376738548279,
0.2511376738548279
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 7.258725643157959,
"b": 7.258725643157959,
"c": 7.258725643157959,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Sr8Rh5
|
hard_negative
| false
| null | 0
| 0.107822
| -0.084054
| true
|
[
"metallic"
] | null |
mp-1104
|
[
"Mg",
"La"
] |
[
57,
12
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.9775168895721436,
"b": 3.9775168895721436,
"c": 3.9775168895721436,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
LaMg
|
hard_negative
| false
| null | 0
| 0.005697
| -0.095107
| true
|
[
"metallic"
] | null |
mp-1120722
|
[
"O",
"Cu"
] |
[
29,
29,
29,
8,
8,
8
] | 6
| 2
|
[
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0,
0
]
] |
{
"a": 3.9412190914154053,
"b": 3.9412190914154053,
"c": 3.9412190914154053,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CuO
|
hard_negative
| false
| null | 0
| 0.335388
| -0.607407
| true
|
[
"oxide",
"metallic"
] | null |
mp-1121
|
[
"Co",
"Ga"
] |
[
31,
27
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 2.847229242324829,
"b": 2.847229242324829,
"c": 2.847229242324829,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
GaCo
|
hard_negative
| false
| null | 0
| 0
| -0.195606
| true
|
[
"metallic"
] | null |
mp-11221
|
[
"Al",
"Sm"
] |
[
62,
13
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.6711041927337646,
"b": 3.6711041927337646,
"c": 3.6711041927337646,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
SmAl
|
hard_negative
| false
| null | 0
| 0.055769
| -0.41386
| true
|
[
"metallic"
] | null |
mp-11222
|
[
"Al",
"Sm"
] |
[
62,
62,
62,
13
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.848246097564697,
"b": 4.848246097564697,
"c": 4.848246097564697,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Sm3Al
|
hard_negative
| false
| null | 0
| 0.029456
| -0.208287
| true
|
[
"metallic"
] | null |
mp-11226
|
[
"Al",
"Tb"
] |
[
65,
65,
65,
13
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.760923385620117,
"b": 4.760923385620117,
"c": 4.760923385620117,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Tb3Al
|
hard_negative
| false
| null | 0
| 0.028561
| -0.228971
| true
|
[
"metallic"
] | null |
mp-11229
|
[
"Al",
"Y"
] |
[
39,
13
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.598886728286743,
"b": 3.598886728286743,
"c": 3.598886728286743,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
YAl
|
hard_negative
| false
| null | 0
| 0.030595
| -0.437834
| true
|
[
"metallic"
] | null |
mp-11231
|
[
"Al",
"Y"
] |
[
39,
13,
13,
13
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.240030765533447,
"b": 4.240030765533447,
"c": 4.240030765533447,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
YAl3
|
hard_negative
| false
| null | 0
| 0.03499
| -0.43953
| true
|
[
"metallic"
] | null |
mp-11237
|
[
"Sc",
"Ag"
] |
[
21,
47
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.421102523803711,
"b": 3.421102523803711,
"c": 3.421102523803711,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ScAg
|
hard_negative
| false
| null | 0
| 0
| -0.263373
| true
|
[
"metallic"
] | null |
mp-11240
|
[
"Dy",
"Au"
] |
[
66,
79
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.5711326599121094,
"b": 3.5711326599121094,
"c": 3.5711326599121094,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
DyAu
|
hard_negative
| false
| null | 0
| 0.0394
| -0.838421
| true
|
[
"metallic"
] | null |
mp-11245
|
[
"Ho",
"Au"
] |
[
67,
79
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.5561532974243164,
"b": 3.5561532974243164,
"c": 3.5561532974243164,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
HoAu
|
hard_negative
| false
| null | 0
| 0.037452
| -0.958153
| true
|
[
"metallic"
] | null |
mp-11248
|
[
"Li",
"Au"
] |
[
3,
79,
79,
79
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 4.028326988220215,
"b": 4.028326988220215,
"c": 4.028326988220215,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
LiAu3
|
hard_negative
| true
| 1
| 0
| 0
| -0.381727
| true
|
[
"li",
"metallic"
] | null |
mp-11249
|
[
"Lu",
"Au"
] |
[
71,
79
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.4966483116149902,
"b": 3.4966483116149902,
"c": 3.4966483116149902,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
LuAu
|
hard_negative
| false
| null | 0
| 0
| -0.9867
| true
|
[
"metallic"
] | null |
mp-11254
|
[
"Nd",
"Au"
] |
[
60,
79
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.694782018661499,
"b": 3.694782018661499,
"c": 3.694782018661499,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
NdAu
|
hard_negative
| false
| null | 0
| 0.056351
| -0.754531
| true
|
[
"metallic"
] | null |
mp-11255
|
[
"Pr",
"Au"
] |
[
59,
79
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.7233409881591797,
"b": 3.7233409881591797,
"c": 3.7233409881591797,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
PrAu
|
hard_negative
| false
| null | 0
| 0.060554
| -0.727352
| true
|
[
"metallic"
] | null |
mp-11256
|
[
"Sc",
"Au"
] |
[
21,
79
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.390472173690796,
"b": 3.390472173690796,
"c": 3.390472173690796,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ScAu
|
hard_negative
| false
| null | 0
| 0
| -0.857058
| true
|
[
"metallic"
] | null |
mp-11257
|
[
"Sm",
"Au"
] |
[
62,
79
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.649367570877075,
"b": 3.649367570877075,
"c": 3.649367570877075,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
SmAu
|
hard_negative
| false
| null | 0
| 0.051701
| -0.783379
| true
|
[
"metallic"
] | null |
mp-11258
|
[
"Tb",
"Au"
] |
[
65,
79
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.588662624359131,
"b": 3.588662624359131,
"c": 3.588662624359131,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TbAu
|
hard_negative
| false
| null | 0
| 0.040325
| -0.832825
| true
|
[
"metallic"
] | null |
mp-11259
|
[
"Ti",
"Au"
] |
[
22,
79
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.2789440155029297,
"b": 3.2789440155029297,
"c": 3.2789440155029297,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TiAu
|
hard_negative
| false
| null | 0
| 0.108415
| -0.367493
| true
|
[
"metallic"
] | null |
mp-11260
|
[
"Ti",
"Au"
] |
[
22,
22,
22,
79
] | 4
| 2
|
[
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] |
{
"a": 4.0755228996276855,
"b": 4.0755228996276855,
"c": 4.0755228996276855,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Ti3Au
|
hard_negative
| false
| null | 0
| 0.123633
| -0.262851
| true
|
[
"metallic"
] | null |
mp-11261
|
[
"Y",
"Au"
] |
[
39,
79
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.58664870262146,
"b": 3.58664870262146,
"c": 3.58664870262146,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
YAu
|
hard_negative
| false
| null | 0
| 0.042604
| -0.928671
| true
|
[
"metallic"
] | null |
mp-11274
|
[
"Be",
"Pd"
] |
[
4,
46
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.8116371631622314,
"b": 2.8116371631622314,
"c": 2.8116371631622314,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
BePd
|
hard_negative
| false
| null | 0
| 0
| -0.592711
| true
|
[
"metallic"
] | null |
mp-11276
|
[
"Be",
"Rh"
] |
[
4,
45
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.767888307571411,
"b": 2.767888307571411,
"c": 2.767888307571411,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
BeRh
|
hard_negative
| false
| null | 0
| 0
| -0.607816
| true
|
[
"metallic"
] | null |
mp-11279
|
[
"Be",
"Ti"
] |
[
22,
4
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 2.929262399673462,
"b": 2.929262399673462,
"c": 2.929262399673462,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TiBe
|
hard_negative
| false
| null | 0
| 0.005039
| -0.140298
| true
|
[
"metallic"
] | null |
mp-11286
|
[
"Ca",
"Hg"
] |
[
20,
80
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.7546546459198,
"b": 3.7546546459198,
"c": 3.7546546459198,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CaHg
|
hard_negative
| false
| null | 0
| 0
| -0.592782
| true
|
[
"metallic"
] | null |
mp-1129
|
[
"Sc",
"Ir"
] |
[
21,
77
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.218386173248291,
"b": 3.218386173248291,
"c": 3.218386173248291,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ScIr
|
hard_negative
| false
| null | 0
| 0
| -1.058466
| true
|
[
"metallic"
] | null |
mp-11290
|
[
"Ca",
"Sn"
] |
[
20,
50,
50,
50
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.741673946380615,
"b": 4.741673946380615,
"c": 4.741673946380615,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CaSn3
|
hard_negative
| false
| null | 0
| 0
| -0.406844
| true
|
[
"metallic"
] | null |
mp-11309
|
[
"Nb",
"Cd"
] |
[
41,
48,
48,
48
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 4.319766998291016,
"b": 4.319766998291016,
"c": 4.319766998291016,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
NbCd3
|
hard_negative
| false
| null | 0
| 0.144871
| 0.144871
| true
|
[
"metallic"
] | null |
mp-11312
|
[
"V",
"Cd"
] |
[
23,
23,
23,
48
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] |
{
"a": 3.9328770637512207,
"b": 3.9328770637512207,
"c": 3.9328770637512207,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
V3Cd
|
hard_negative
| false
| null | 0
| 0.365187
| 0.365187
| true
|
[
"metallic"
] | null |
mp-11313
|
[
"Zr",
"Cd"
] |
[
40,
48,
48,
48
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
]
] |
{
"a": 4.390196800231934,
"b": 4.390196800231934,
"c": 4.390196800231934,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ZrCd3
|
hard_negative
| false
| null | 0
| 0
| -0.131894
| true
|
[
"metallic"
] | null |
mp-11318
|
[
"Ce",
"Pt"
] |
[
58,
78,
78,
78
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.149132251739502,
"b": 4.149132251739502,
"c": 4.149132251739502,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CePt3
|
hard_negative
| false
| null | 0
| 0
| -1.032251
| true
|
[
"metallic"
] | null |
mp-11358
|
[
"Co",
"Ta"
] |
[
73,
27,
27,
27
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 3.622722864151001,
"b": 3.622722864151001,
"c": 3.622722864151001,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TaCo3
|
hard_negative
| false
| null | 0
| 0
| -0.240166
| true
|
[
"metallic"
] | null |
mp-11364
|
[
"Ti",
"Cu"
] |
[
22,
29
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.077147960662842,
"b": 3.077147960662842,
"c": 3.077147960662842,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TiCu
|
hard_negative
| false
| null | 0
| 0.08267
| -0.055841
| true
|
[
"metallic"
] | null |
mp-11365
|
[
"Ti",
"Cu"
] |
[
22,
22,
22,
29
] | 4
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.968061923980713,
"b": 3.968061923980713,
"c": 3.968061923980713,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Ti3Cu
|
hard_negative
| false
| null | 0
| 0.109044
| 0.024269
| true
|
[
"metallic"
] | null |
mp-11370
|
[
"In",
"Er"
] |
[
68,
49
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.711949586868286,
"b": 3.711949586868286,
"c": 3.711949586868286,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ErIn
|
hard_negative
| false
| null | 0
| 0
| -0.553202
| true
|
[
"metallic"
] | null |
mp-11372
|
[
"Sn",
"Er"
] |
[
68,
50,
50,
50
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.673027038574219,
"b": 4.673027038574219,
"c": 4.673027038574219,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ErSn3
|
hard_negative
| false
| null | 0
| 0.030884
| -0.389093
| true
|
[
"metallic"
] | null |
mp-11374
|
[
"Dy",
"Tl"
] |
[
66,
81
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.7629334926605225,
"b": 3.7629334926605225,
"c": 3.7629334926605225,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
DyTl
|
hard_negative
| false
| null | 0
| 0
| -0.450012
| true
|
[
"metallic"
] | null |
mp-11375
|
[
"Eu",
"Hg"
] |
[
63,
80
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.8709700107574463,
"b": 3.8709700107574463,
"c": 3.8709700107574463,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
EuHg
|
hard_negative
| false
| null | 0
| 0
| -0.612524
| true
|
[
"metallic"
] | null |
mp-11388
|
[
"Ga",
"Ir"
] |
[
31,
77
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.02850079536438,
"b": 3.02850079536438,
"c": 3.02850079536438,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
GaIr
|
hard_negative
| false
| null | 0
| 0
| -0.456335
| true
|
[
"metallic"
] | null |
mp-11406
|
[
"Ga",
"Pr"
] |
[
59,
59,
59,
31
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.8816633224487305,
"b": 4.8816633224487305,
"c": 4.8816633224487305,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Pr3Ga
|
hard_negative
| false
| null | 0
| 0.083244
| -0.266906
| true
|
[
"metallic"
] | null |
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