mp_id
stringlengths 4
38
| elements
listlengths 1
10
| atomic_numbers
listlengths 1
200
| num_atoms
int32 1
200
| num_elements
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10
| fractional_coords
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200
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dict | spacegroup_number
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230
| reduced_formula
stringlengths 1
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stringclasses 3
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bool 2
classes | num_li_atoms
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104
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float32 0
17.9
⌀ | energy_above_hull
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9.71
⌀ | formation_energy_per_atom
float32 -5.15
8.99
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classes | source_tags
listlengths 1
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values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-1188500
|
[
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| 213
|
Nb3Au2
|
hard_negative
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|
[
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mp-1189774
|
[
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| 213
|
V3Ga2
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hard_negative
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[
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mp-16094
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| 213
|
Ba6Si25
|
hard_negative
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mp-569965
|
[
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| 2
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[
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] |
{
"a": 14.827301979064941,
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"c": 14.827301979064941,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 213
|
Ba6Ge25
|
hard_negative
| false
| null | 0.0823
| 0.023061
| -0.284829
| false
| null | null |
mp-625
|
[
"Mg",
"Ru"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
44,
44,
44,
44,
44,
44,
44,
44
] | 20
| 2
|
[
[
0.625,
0.2939273715019226,
0.5439273715019226
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[
0.7060726284980774,
0.043927378952503204,
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0.824958324432373,
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[
0.32495829463005066,
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0.824958324432373
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[
0.07495830208063126,
0.07495830208063126,
0.07495830208063126
]
] |
{
"a": 6.905353546142578,
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"c": 6.905353546142578,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 213
|
Mg3Ru2
|
hard_negative
| false
| null | 0
| 0
| -0.125169
| true
|
[
"metallic"
] | null |
mp-639789
|
[
"Fe",
"Re"
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] | 20
| 2
|
[
[
0.6893664002418518,
0.3106336295604706,
0.8106335997581482
],
[
0.8106335997581482,
0.6893664002418518,
0.3106336295604706
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[
0.3106336295604706,
0.8106335997581482,
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[
0.18936637043952942,
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0.3010546863079071,
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0.875
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[
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[
0.125,
0.8010547161102295,
0.0510546900331974
]
] |
{
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"c": 6.430206298828125,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 213
|
Fe2Re3
|
hard_negative
| false
| null | 0
| 0
| -0.009121
| true
|
[
"metallic"
] | null |
mp-1094056
|
[
"Si",
"Ge"
] |
[
14,
14,
14,
14,
14,
14,
14,
32
] | 8
| 2
|
[
[
0.25261521339416504,
0.25261521339416504,
0.25261521339416504
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0.747384786605835,
0.25261521339416504,
0.747384786605835
],
[
0.747384786605835,
0.747384786605835,
0.25261521339416504
],
[
0.25261521339416504,
0.747384786605835,
0.747384786605835
],
[
0,
0,
0
]
] |
{
"a": 5.465394973754883,
"b": 5.465394973754883,
"c": 5.465394973754883,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 215
|
Si7Ge
|
general_inorganic
| false
| null | 0.4267
| 0.003199
| 0.003199
| false
| null | null |
mp-1094094
|
[
"O",
"Ni"
] |
[
28,
28,
28,
28,
28,
8,
8,
8,
8
] | 9
| 2
|
[
[
0.7171549797058105,
0.7171549797058105,
0.7171549797058105
],
[
0.28284499049186707,
0.28284499049186707,
0.7171549797058105
],
[
0.28284499049186707,
0.7171549797058105,
0.28284499049186707
],
[
0.7171549797058105,
0.28284499049186707,
0.28284499049186707
],
[
0,
0,
0
],
[
0.2723290026187897,
0.2723290026187897,
0.2723290026187897
],
[
0.7276710271835327,
0.7276710271835327,
0.2723290026187897
],
[
0.7276710271835327,
0.2723290026187897,
0.7276710271835327
],
[
0.2723290026187897,
0.7276710271835327,
0.7276710271835327
]
] |
{
"a": 4.559518814086914,
"b": 4.559518814086914,
"c": 4.559518814086914,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 215
|
Ni5O4
|
hard_negative
| false
| null | 0
| 0.808917
| -0.273826
| true
|
[
"oxide",
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mp-1095030
|
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[
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| 215
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BC7
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hard_negative
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[
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mp-1101754
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[
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[
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| 215
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Ti4H7
|
hard_negative
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[
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mp-1181291
|
[
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Ge7O23
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hard_negative
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[
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mp-1197621
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Ga4Cu9
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hard_negative
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mp-1198296
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Al12Ru
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mp-1205133
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Ti8In5
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{
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"alpha": 90,
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"gamma": 90
}
| 215
|
MnF2
|
general_inorganic
| false
| null | 3.0911
| 0.020428
| -2.946539
| false
|
[
"halide"
] | null |
mp-21975
|
[
"Ag",
"In"
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[
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47,
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47,
47,
47,
47,
47,
47,
47,
47,
47,
47
] | 52
| 2
|
[
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{
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}
| 215
|
In4Ag9
|
hard_negative
| false
| null | 0
| 0
| -0.054241
| true
|
[
"metallic"
] | null |
mp-504760
|
[
"Li",
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[
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82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 52
| 2
|
[
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[
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] |
{
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}
| 215
|
Li10Pb3
|
hard_negative
| true
| 40
| 0
| 0.098659
| -0.221232
| true
|
[
"li",
"metallic"
] | null |
mp-568505
|
[
"C",
"As"
] |
[
33,
33,
33,
33,
6,
6,
6
] | 7
| 2
|
[
[
0.7281709909439087,
0.2718290090560913,
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[
0.2718290090560913,
0.2718290090560913,
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0.2718290090560913
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[
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[
0,
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0.5
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[
0.5,
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0
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[
0,
0.5,
0
]
] |
{
"a": 4.608254909515381,
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}
| 215
|
As4C3
|
hard_negative
| false
| null | 0
| 0.87313
| 0.87313
| true
|
[
"metallic"
] | null |
mp-569600
|
[
"Ge",
"As"
] |
[
32,
32,
32,
33,
33,
33,
33
] | 7
| 2
|
[
[
0,
0,
0.5
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[
0.5,
0,
0
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[
0,
0.5,
0
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[
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[
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[
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0.2793126702308655
],
[
0.7206873297691345,
0.2793126702308655,
0.2793126702308655
]
] |
{
"a": 5.464055061340332,
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}
| 215
|
Ge3As4
|
general_inorganic
| false
| null | 0.1621
| 0.054483
| -0.006724
| false
| null | null |
mp-570377
|
[
"As",
"Sn"
] |
[
50,
50,
50,
33,
33,
33,
33
] | 7
| 2
|
[
[
0,
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0.5
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[
0.5,
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0
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[
0,
0.5,
0
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[
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[
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[
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0.715705394744873
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[
0.715705394744873,
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]
] |
{
"a": 5.819199085235596,
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"alpha": 90,
"beta": 90,
"gamma": 90
}
| 215
|
Sn3As4
|
hard_negative
| false
| null | 0
| 0
| -0.064334
| true
|
[
"metallic"
] | null |
mp-570744
|
[
"Si",
"As"
] |
[
14,
14,
14,
33,
33,
33,
33
] | 7
| 2
|
[
[
0,
0,
0.5
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[
0.5,
0,
0
],
[
0,
0.5,
0
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[
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[
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]
] |
{
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}
| 215
|
Si3As4
|
general_inorganic
| false
| null | 0.4047
| 0.068426
| -0.046793
| false
| null | null |
mp-571436
|
[
"Sn",
"I"
] |
[
50,
53,
53,
53,
53
] | 5
| 2
|
[
[
0,
0,
0
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[
0.24378105998039246,
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[
0.24378105998039246,
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] |
{
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}
| 215
|
SnI4
|
general_inorganic
| false
| null | 1.5183
| 0.027996
| -0.649356
| false
|
[
"halide"
] | null |
mp-571653
|
[
"C",
"N"
] |
[
6,
6,
6,
7,
7,
7,
7
] | 7
| 2
|
[
[
0,
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0.5
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[
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[
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[
0.7543129920959473,
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] |
{
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}
| 215
|
C3N4
|
general_inorganic
| false
| null | 2.4768
| 0.498118
| 0.498118
| false
| null | null |
mp-593
|
[
"Al",
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] |
[
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13,
13,
13,
13,
13,
13,
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29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 52
| 2
|
[
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| 215
|
Al4Cu9
|
hard_negative
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| 0
| -0.233102
| true
|
[
"metallic"
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mp-680545
|
[
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| 215
|
In4Au9
|
hard_negative
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| true
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[
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mp-683917
|
[
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{
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| 215
|
In4Cu9
|
hard_negative
| false
| null | 0
| 0.023329
| -0.009417
| true
|
[
"metallic"
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mp-731900
|
[
"O",
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8,
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8,
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] | 23
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|
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{
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}
| 215
|
Ge7O16
|
hard_negative
| false
| null | 0
| 0.310774
| -1.658347
| true
|
[
"oxide",
"metallic"
] | null |
mp-10013
|
[
"S",
"Sn"
] |
[
50,
50,
50,
50,
16,
16,
16,
16
] | 8
| 2
|
[
[
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0
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[
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[
0.75,
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[
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] |
{
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}
| 216
|
SnS
|
general_inorganic
| false
| null | 0.1654
| 0.278386
| -0.193695
| false
|
[
"sulfide"
] | null |
mp-1001789
|
[
"C",
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] |
[
77,
77,
77,
77,
6,
6,
6,
6
] | 8
| 2
|
[
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{
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"beta": 90,
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}
| 216
|
IrC
|
hard_negative
| false
| null | 0
| 0.531919
| 0.531919
| true
|
[
"metallic"
] | null |
mp-1001826
|
[
"N",
"V"
] |
[
23,
23,
23,
23,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 4.439126014709473,
"b": 4.439126014709473,
"c": 4.439126014709473,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
VN
|
hard_negative
| false
| null | 0
| 0.325252
| -1.027276
| true
|
[
"metallic"
] | null |
mp-1001828
|
[
"N",
"W"
] |
[
74,
74,
74,
74,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 4.673962116241455,
"b": 4.673962116241455,
"c": 4.673962116241455,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
WN
|
hard_negative
| false
| null | 0
| 0.557961
| 0.09354
| true
|
[
"metallic"
] | null |
mp-1001833
|
[
"In",
"Bi"
] |
[
49,
49,
49,
49,
83,
83,
83,
83
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
]
] |
{
"a": 6.76707649230957,
"b": 6.76707649230957,
"c": 6.76707649230957,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
InBi
|
hard_negative
| false
| null | 0
| 0
| -0.071587
| true
|
[
"metallic"
] | null |
mp-1001837
|
[
"P",
"Mo"
] |
[
42,
42,
42,
42,
15,
15,
15,
15
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 5.4305100440979,
"b": 5.4305100440979,
"c": 5.4305100440979,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
MoP
|
hard_negative
| false
| null | 0
| 0.894262
| 0.19826
| true
|
[
"metallic"
] | null |
mp-1001916
|
[
"N",
"Hf"
] |
[
72,
72,
72,
72,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 4.90964412689209,
"b": 4.90964412689209,
"c": 4.90964412689209,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
HfN
|
hard_negative
| false
| null | 0
| 0.272691
| -1.709787
| true
|
[
"metallic"
] | null |
mp-1002124
|
[
"C",
"Hf"
] |
[
72,
72,
72,
72,
6,
6,
6,
6
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 5.042610168457031,
"b": 5.042610168457031,
"c": 5.042610168457031,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
HfC
|
general_inorganic
| false
| null | 0.2957
| 0.641422
| -0.481474
| false
| null | null |
mp-1002164
|
[
"C",
"Ge"
] |
[
32,
32,
32,
32,
6,
6,
6,
6
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 4.604154109954834,
"b": 4.604154109954834,
"c": 4.604154109954834,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
GeC
|
general_inorganic
| false
| null | 1.6581
| 0.438373
| 0.438373
| false
| null | null |
mp-1002181
|
[
"N",
"Tc"
] |
[
43,
43,
43,
43,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 4.590794086456299,
"b": 4.590794086456299,
"c": 4.590794086456299,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
TcN
|
hard_negative
| false
| null | 0
| 0.094719
| -0.08
| true
|
[
"metallic"
] | null |
mp-1002184
|
[
"B",
"Tc"
] |
[
43,
43,
43,
43,
5,
5,
5,
5
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 4.734233856201172,
"b": 4.734233856201172,
"c": 4.734233856201172,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
TcB
|
hard_negative
| false
| null | 0
| 1.105685
| 0.689442
| true
|
[
"metallic"
] | null |
mp-1002209
|
[
"N",
"Re"
] |
[
75,
75,
75,
75,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 4.622086048126221,
"b": 4.622086048126221,
"c": 4.622086048126221,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
ReN
|
hard_negative
| false
| null | 0
| 0.450041
| 0.390726
| true
|
[
"metallic"
] | null |
mp-1002219
|
[
"Sb",
"Tl"
] |
[
81,
81,
81,
81,
51,
51,
51,
51
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 6.791999816894531,
"b": 6.791999816894531,
"c": 6.791999816894531,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
TlSb
|
hard_negative
| false
| null | 0
| 0.071025
| 0.056416
| true
|
[
"metallic"
] | null |
mp-1006880
|
[
"B",
"Bi"
] |
[
83,
83,
83,
83,
5,
5,
5,
5
] | 8
| 2
|
[
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.542379856109619,
"b": 5.542379856109619,
"c": 5.542379856109619,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
BiB
|
hard_negative
| false
| null | 0.0922
| 0.821303
| 0.821303
| false
| null | null |
mp-1006882
|
[
"C",
"Cd"
] |
[
48,
48,
48,
48,
6,
6,
6,
6
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 5.186666011810303,
"b": 5.186666011810303,
"c": 5.186666011810303,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
CdC
|
hard_negative
| false
| null | 0
| 2.108579
| 2.108579
| true
|
[
"metallic"
] | null |
mp-1007770
|
[
"As",
"Tl"
] |
[
81,
81,
81,
81,
33,
33,
33,
33
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 6.360000133514404,
"b": 6.360000133514404,
"c": 6.360000133514404,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
TlAs
|
hard_negative
| false
| null | 0
| 0.116687
| 0.116687
| true
|
[
"metallic"
] | null |
mp-1007776
|
[
"P",
"Tl"
] |
[
81,
81,
81,
81,
15,
15,
15,
15
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 6.119999885559082,
"b": 6.119999885559082,
"c": 6.119999885559082,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
TlP
|
hard_negative
| false
| null | 0
| 0.234727
| 0.208132
| true
|
[
"metallic"
] | null |
mp-1007778
|
[
"N",
"Tl"
] |
[
81,
81,
81,
81,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 5.271999835968018,
"b": 5.271999835968018,
"c": 5.271999835968018,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
TlN
|
hard_negative
| false
| null | 0
| 0.733739
| 0.733739
| true
|
[
"metallic"
] | null |
mp-1008223
|
[
"Ca",
"Se"
] |
[
20,
20,
20,
20,
34,
34,
34,
34
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 6.599999904632568,
"b": 6.599999904632568,
"c": 6.599999904632568,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
CaSe
|
general_inorganic
| false
| null | 3.1661
| 0.258026
| -2.057932
| false
| null | null |
mp-1008558
|
[
"N",
"Au"
] |
[
79,
79,
79,
79,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 4.982476234436035,
"b": 4.982476234436035,
"c": 4.982476234436035,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
AuN
|
hard_negative
| false
| null | 0
| 1.540296
| 1.540296
| true
|
[
"metallic"
] | null |
mp-1008635
|
[
"C",
"W"
] |
[
74,
74,
74,
74,
6,
6,
6,
6
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 4.709383964538574,
"b": 4.709383964538574,
"c": 4.709383964538574,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
WC
|
hard_negative
| false
| null | 0
| 0.672877
| 0.519336
| true
|
[
"metallic"
] | null |
mp-1008688
|
[
"Ti",
"Sn"
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
50,
50,
50,
50
] | 12
| 2
|
[
[
0,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0.5,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
]
] |
{
"a": 6.500999927520752,
"b": 6.500999927520752,
"c": 6.500999927520752,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
Ti2Sn
|
hard_negative
| false
| null | 0
| 0.601375
| 0.235038
| true
|
[
"metallic"
] | null |
mp-1008689
|
[
"Si",
"Ti"
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
14,
14,
14,
14
] | 12
| 2
|
[
[
0,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0.5,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
]
] |
{
"a": 6.144237995147705,
"b": 6.144237995147705,
"c": 6.144237995147705,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
Ti2Si
|
hard_negative
| false
| null | 0
| 0.967654
| 0.265851
| true
|
[
"metallic"
] | null |
mp-1008702
|
[
"Ti",
"In"
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
49,
49,
49,
49
] | 12
| 2
|
[
[
0,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0.5,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
]
] |
{
"a": 6.510126113891602,
"b": 6.510126113891602,
"c": 6.510126113891602,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
Ti2In
|
hard_negative
| false
| null | 0
| 0.668411
| 0.538597
| true
|
[
"metallic"
] | null |
mp-1008726
|
[
"Ti",
"Ga"
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
31,
31,
31,
31
] | 12
| 2
|
[
[
0,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0.5,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
]
] |
{
"a": 6.230999946594238,
"b": 6.230999946594238,
"c": 6.230999946594238,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
Ti2Ga
|
hard_negative
| false
| null | 0
| 0.827383
| 0.4246
| true
|
[
"metallic"
] | null |
mp-1008727
|
[
"Ti",
"Ge"
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
32,
32,
32,
32
] | 12
| 2
|
[
[
0,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0.5,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
]
] |
{
"a": 6.20891809463501,
"b": 6.20891809463501,
"c": 6.20891809463501,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
Ti2Ge
|
hard_negative
| false
| null | 0
| 0.84876
| 0.189334
| true
|
[
"metallic"
] | null |
mp-1008753
|
[
"Al",
"Ti"
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
13,
13,
13,
13
] | 12
| 2
|
[
[
0,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0.5,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
]
] |
{
"a": 6.309999942779541,
"b": 6.309999942779541,
"c": 6.309999942779541,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
Ti2Al
|
hard_negative
| false
| null | 0
| 0.894243
| 0.547111
| true
|
[
"metallic"
] | null |
mp-1008875
|
[
"Mn",
"Sb"
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
51,
51,
51,
51
] | 12
| 2
|
[
[
0,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0.5,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
]
] |
{
"a": 6.007584095001221,
"b": 6.007584095001221,
"c": 6.007584095001221,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
Mn2Sb
|
hard_negative
| false
| null | 0
| 0.321307
| 0.105897
| true
|
[
"metallic"
] | null |
mp-1008912
|
[
"C",
"Ag"
] |
[
47,
47,
47,
47,
6,
6,
6,
6
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 4.947199821472168,
"b": 4.947199821472168,
"c": 4.947199821472168,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
AgC
|
hard_negative
| false
| null | 0
| 2.258682
| 2.258682
| true
|
[
"metallic"
] | null |
mp-1008920
|
[
"Mn",
"Ge"
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
32,
32,
32,
32
] | 12
| 2
|
[
[
0,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0.5,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
]
] |
{
"a": 5.461917877197266,
"b": 5.461917877197266,
"c": 5.461917877197266,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
Mn2Ge
|
hard_negative
| false
| null | 0
| 0.229077
| 0.13289
| true
|
[
"metallic"
] | null |
mp-1008921
|
[
"N",
"Cd"
] |
[
48,
48,
48,
48,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 5.1461381912231445,
"b": 5.1461381912231445,
"c": 5.1461381912231445,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
CdN
|
hard_negative
| false
| null | 0
| 0.941911
| 0.941911
| true
|
[
"metallic"
] | null |
mp-1008926
|
[
"Cr",
"Te"
] |
[
24,
24,
24,
24,
52,
52,
52,
52
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 6.243659973144531,
"b": 6.243659973144531,
"c": 6.243659973144531,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
CrTe
|
hard_negative
| false
| null | 0
| 0.300417
| -0.087501
| true
|
[
"metallic"
] | null |
mp-1008987
|
[
"N",
"Ir"
] |
[
77,
77,
77,
77,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 4.645932197570801,
"b": 4.645932197570801,
"c": 4.645932197570801,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
IrN
|
hard_negative
| false
| null | 0
| 0.576253
| 0.576253
| true
|
[
"metallic"
] | null |
mp-1009130
|
[
"N",
"Mn"
] |
[
25,
25,
25,
25,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
]
] |
{
"a": 4.230937957763672,
"b": 4.230937957763672,
"c": 4.230937957763672,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
MnN
|
hard_negative
| false
| null | 0.0839
| 0.015086
| -0.311527
| false
| null | null |
mp-1009131
|
[
"Mn",
"As"
] |
[
25,
25,
25,
25,
33,
33,
33,
33
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 5.688089847564697,
"b": 5.688089847564697,
"c": 5.688089847564697,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
MnAs
|
hard_negative
| false
| null | 0
| 0.445092
| 0.180021
| true
|
[
"metallic"
] | null |
mp-1009135
|
[
"P",
"Mn"
] |
[
25,
25,
25,
25,
15,
15,
15,
15
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 5.257137775421143,
"b": 5.257137775421143,
"c": 5.257137775421143,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
MnP
|
hard_negative
| false
| null | 0
| 0.653078
| 0.037834
| true
|
[
"metallic"
] | null |
mp-1009213
|
[
"Mn",
"Sb"
] |
[
25,
25,
25,
25,
51,
51,
51,
51
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 6.186409950256348,
"b": 6.186409950256348,
"c": 6.186409950256348,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
MnSb
|
hard_negative
| false
| null | 0
| 0.452675
| 0.149088
| true
|
[
"metallic"
] | null |
mp-1009218
|
[
"C",
"Mo"
] |
[
42,
42,
42,
42,
6,
6,
6,
6
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 4.698733806610107,
"b": 4.698733806610107,
"c": 4.698733806610107,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
MoC
|
hard_negative
| false
| null | 0
| 0.584724
| 0.424306
| true
|
[
"metallic"
] | null |
mp-1009222
|
[
"Mn",
"Te"
] |
[
25,
25,
25,
25,
52,
52,
52,
52
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
]
] |
{
"a": 6.379940509796143,
"b": 6.379940509796143,
"c": 6.379940509796143,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
MnTe
|
hard_negative
| false
| null | 0
| 0
| -0.611469
| true
|
[
"metallic"
] | null |
mp-1009458
|
[
"C",
"Nb"
] |
[
41,
41,
41,
41,
6,
6,
6,
6
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 4.860943794250488,
"b": 4.860943794250488,
"c": 4.860943794250488,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
NbC
|
hard_negative
| false
| null | 0
| 0.59303
| 0.027387
| true
|
[
"metallic"
] | null |
mp-1009491
|
[
"Rb",
"Te"
] |
[
37,
37,
37,
37,
52,
52,
52,
52
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 8.403313636779785,
"b": 8.403313636779785,
"c": 8.403313636779785,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
RbTe
|
hard_negative
| false
| null | 0
| 0.600376
| -0.448348
| true
|
[
"metallic"
] | null |
mp-1009494
|
[
"N",
"Np"
] |
[
93,
93,
93,
93,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 5.25,
"b": 5.25,
"c": 5.25,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
NpN
|
hard_negative
| false
| null | 0
| 0.22926
| -1.399297
| true
|
[
"metallic"
] | null |
mp-1009496
|
[
"N",
"Os"
] |
[
76,
76,
76,
76,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 4.600811958312988,
"b": 4.600811958312988,
"c": 4.600811958312988,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
OsN
|
hard_negative
| false
| null | 0
| 0.491862
| 0.491862
| true
|
[
"metallic"
] | null |
mp-1009538
|
[
"C",
"Pd"
] |
[
46,
46,
46,
46,
6,
6,
6,
6
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 4.723710060119629,
"b": 4.723710060119629,
"c": 4.723710060119629,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
PdC
|
hard_negative
| false
| null | 0
| 1.216098
| 1.216098
| true
|
[
"metallic"
] | null |
mp-1009540
|
[
"C",
"Os"
] |
[
76,
76,
76,
76,
6,
6,
6,
6
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 4.612430095672607,
"b": 4.612430095672607,
"c": 4.612430095672607,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
OsC
|
general_inorganic
| false
| null | 0.1453
| 0.716976
| 0.716976
| false
| null | null |
mp-1009650
|
[
"Rb",
"Sb"
] |
[
37,
37,
37,
37,
51,
51,
51,
51
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 8.515999794006348,
"b": 8.515999794006348,
"c": 8.515999794006348,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
RbSb
|
hard_negative
| false
| null | 0
| 0.918357
| 0.403222
| true
|
[
"metallic"
] | null |
mp-1009663
|
[
"C",
"Re"
] |
[
75,
75,
75,
75,
6,
6,
6,
6
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 4.649489879608154,
"b": 4.649489879608154,
"c": 4.649489879608154,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
ReC
|
hard_negative
| false
| null | 0
| 0.769432
| 0.729424
| true
|
[
"metallic"
] | null |
mp-1009696
|
[
"C",
"Rh"
] |
[
45,
45,
45,
45,
6,
6,
6,
6
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 4.601450443267822,
"b": 4.601450443267822,
"c": 4.601450443267822,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
RhC
|
hard_negative
| false
| null | 0
| 0.560659
| 0.560659
| true
|
[
"metallic"
] | null |
mp-1009734
|
[
"N",
"Rh"
] |
[
45,
45,
45,
45,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 4.621737957000732,
"b": 4.621737957000732,
"c": 4.621737957000732,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
RhN
|
hard_negative
| false
| null | 0
| 0.334704
| 0.334704
| true
|
[
"metallic"
] | null |
mp-1009746
|
[
"P",
"Sc"
] |
[
21,
21,
21,
21,
15,
15,
15,
15
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 5.9344801902771,
"b": 5.9344801902771,
"c": 5.9344801902771,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
ScP
|
general_inorganic
| false
| null | 1.6193
| 0.531237
| -1.135017
| false
| null | null |
mp-1009747
|
[
"Sc",
"Sn"
] |
[
21,
21,
21,
21,
50,
50,
50,
50
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 6.6879119873046875,
"b": 6.6879119873046875,
"c": 6.6879119873046875,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
ScSn
|
hard_negative
| false
| null | 0
| 1.036799
| 0.366099
| true
|
[
"metallic"
] | null |
mp-1009750
|
[
"N",
"Sc"
] |
[
21,
21,
21,
21,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 4.8956098556518555,
"b": 4.8956098556518555,
"c": 4.8956098556518555,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
ScN
|
general_inorganic
| false
| null | 2.4152
| 0.303333
| -1.789021
| false
| null | null |
mp-1009751
|
[
"C",
"Sc"
] |
[
21,
21,
21,
21,
6,
6,
6,
6
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 5.111413955688477,
"b": 5.111413955688477,
"c": 5.111413955688477,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
ScC
|
hard_negative
| false
| null | 0
| 0.921636
| 0.338738
| true
|
[
"metallic"
] | null |
mp-1009752
|
[
"Si",
"Sc"
] |
[
21,
21,
21,
21,
14,
14,
14,
14
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 6.175024032592773,
"b": 6.175024032592773,
"c": 6.175024032592773,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
ScSi
|
hard_negative
| false
| null | 0
| 1.328662
| 0.470265
| true
|
[
"metallic"
] | null |
mp-1009753
|
[
"Sc",
"Ge"
] |
[
21,
21,
21,
21,
32,
32,
32,
32
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 6.2270002365112305,
"b": 6.2270002365112305,
"c": 6.2270002365112305,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
ScGe
|
hard_negative
| false
| null | 0
| 1.079548
| 0.193945
| true
|
[
"metallic"
] | null |
mp-1009766
|
[
"N",
"Ag"
] |
[
47,
47,
47,
47,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 4.949686050415039,
"b": 4.949686050415039,
"c": 4.949686050415039,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
AgN
|
hard_negative
| false
| null | 0
| 1.54949
| 1.54949
| true
|
[
"metallic"
] | null |
mp-1009770
|
[
"N",
"Ru"
] |
[
44,
44,
44,
44,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 4.564273834228516,
"b": 4.564273834228516,
"c": 4.564273834228516,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
RuN
|
hard_negative
| false
| null | 0
| 0.079167
| 0.079167
| true
|
[
"metallic"
] | null |
mp-1009792
|
[
"C",
"Ru"
] |
[
44,
44,
44,
44,
6,
6,
6,
6
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 4.566080093383789,
"b": 4.566080093383789,
"c": 4.566080093383789,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
RuC
|
general_inorganic
| false
| null | 0.6642
| 0.453844
| 0.453844
| false
| null | null |
mp-1009813
|
[
"Si",
"Sn"
] |
[
14,
14,
14,
14,
50,
50,
50,
50
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 6.069277763366699,
"b": 6.069277763366699,
"c": 6.069277763366699,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
SiSn
|
general_inorganic
| false
| null | 0.4292
| 0.191999
| 0.191999
| false
| null | null |
mp-1009820
|
[
"C",
"Sn"
] |
[
50,
50,
50,
50,
6,
6,
6,
6
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 5.086619853973389,
"b": 5.086619853973389,
"c": 5.086619853973389,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
SnC
|
general_inorganic
| false
| null | 0.6257
| 0.817826
| 0.817826
| false
| null | null |
mp-1009832
|
[
"C",
"Ta"
] |
[
73,
73,
73,
73,
6,
6,
6,
6
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 4.838573932647705,
"b": 4.838573932647705,
"c": 4.838573932647705,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
TaC
|
hard_negative
| false
| null | 0
| 0.518296
| -0.141165
| true
|
[
"metallic"
] | null |
mp-1009833
|
[
"N",
"Ta"
] |
[
73,
73,
73,
73,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 4.762216091156006,
"b": 4.762216091156006,
"c": 4.762216091156006,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
TaN
|
hard_negative
| false
| null | 0
| 0.491698
| -0.867009
| true
|
[
"metallic"
] | null |
mp-1009848
|
[
"C",
"Tc"
] |
[
43,
43,
43,
43,
6,
6,
6,
6
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 4.633299827575684,
"b": 4.633299827575684,
"c": 4.633299827575684,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
TcC
|
hard_negative
| false
| null | 0
| 0.55805
| 0.55805
| true
|
[
"metallic"
] | null |
mp-1009885
|
[
"N",
"Zr"
] |
[
40,
40,
40,
40,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 4.990757942199707,
"b": 4.990757942199707,
"c": 4.990757942199707,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
ZrN
|
hard_negative
| false
| null | 0
| 0.321956
| -1.653551
| true
|
[
"metallic"
] | null |
mp-1009894
|
[
"C",
"Zr"
] |
[
40,
40,
40,
40,
6,
6,
6,
6
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 5.106152057647705,
"b": 5.106152057647705,
"c": 5.106152057647705,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
ZrC
|
general_inorganic
| false
| null | 0.4781
| 0.613253
| -0.400401
| false
| null | null |
mp-10143
|
[
"B",
"Ti"
] |
[
22,
22,
22,
22,
5,
5,
5,
5
] | 8
| 2
|
[
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.962364196777344,
"b": 4.962364196777344,
"c": 4.962364196777344,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
TiB
|
hard_negative
| false
| null | 0
| 1.552782
| 0.675269
| true
|
[
"metallic"
] | null |
mp-1018126
|
[
"Ga",
"Bi"
] |
[
31,
31,
31,
31,
83,
83,
83,
83
] | 8
| 2
|
[
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 6.365328311920166,
"b": 6.365328311920166,
"c": 6.365328311920166,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
GaBi
|
hard_negative
| false
| null | 0
| 0
| -0.006902
| true
|
[
"metallic"
] | null |
mp-1018132
|
[
"Al",
"Bi"
] |
[
13,
13,
13,
13,
83,
83,
83,
83
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 6.449016094207764,
"b": 6.449016094207764,
"c": 6.449016094207764,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
AlBi
|
hard_negative
| false
| null | 0
| 0.090943
| 0.090943
| true
|
[
"metallic"
] | null |
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