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-13452
|
[
"Be",
"Pd"
] |
[
4,
4,
46,
46,
46,
46
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.856090784072876
],
[
0,
0,
0.643909215927124
],
[
0,
0,
0.35609081387519836
],
[
0.5,
0.5,
0.14390920102596283
]
] |
{
"a": 2.7538249492645264,
"b": 2.7538249492645264,
"c": 9.82778263092041,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
BePd2
|
hard_negative
| false
| null | 0
| 0
| -0.506112
| true
|
[
"metallic"
] | null |
mp-13497
|
[
"Mg",
"Er"
] |
[
68,
68,
68,
68,
12,
12
] | 6
| 2
|
[
[
0,
0,
0.6606032252311707
],
[
0.5,
0.5,
0.8393967747688293
],
[
0.5,
0.5,
0.16060321033000946
],
[
0,
0,
0.33939680457115173
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.5768656730651855,
"b": 3.5768656730651855,
"c": 13.248530387878418,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Er2Mg
|
hard_negative
| false
| null | 0
| 0.016851
| -0.017719
| true
|
[
"metallic"
] | null |
mp-13498
|
[
"Mg",
"Tb"
] |
[
65,
65,
65,
65,
12,
12
] | 6
| 2
|
[
[
0,
0,
0.6586962342262268
],
[
0.5,
0.5,
0.8413037657737732
],
[
0.5,
0.5,
0.158696249127388
],
[
0,
0,
0.3413037359714508
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.6836917400360107,
"b": 3.6836917400360107,
"c": 12.973000526428223,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Tb2Mg
|
hard_negative
| false
| null | 0
| 0.017581
| -0.028156
| true
|
[
"metallic"
] | null |
mp-1380
|
[
"Zn",
"Ru"
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
44,
44,
44,
44
] | 16
| 2
|
[
[
0,
0,
0.6293922066688538
],
[
0.5,
0.5,
0.8706077933311462
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.12939219176769257
],
[
0,
0,
0.37060782313346863
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0.883034348487854
],
[
0.5,
0.5,
0.616965651512146
],
[
0.5,
0.5,
0.383034348487854
],
[
0,
0,
0.116965651512146
]
] |
{
"a": 3.7495341300964355,
"b": 3.7495341300964355,
"c": 15.363871574401855,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Zn3Ru
|
hard_negative
| false
| null | 0
| 0
| -0.15152
| true
|
[
"metallic"
] | null |
mp-1396980
|
[
"F",
"Bi"
] |
[
83,
83,
83,
83,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 20
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.7628334760665894,
0.7628334760665894,
0.11101750284433365
],
[
0.26283350586891174,
0.26283350586891174,
0.38898250460624695
],
[
0.7371665239334106,
0.7371665239334106,
0.38898250460624695
],
[
0.7371665239334106,
0.26283350586891174,
0.38898250460624695
],
[
0.23716649413108826,
0.23716649413108826,
0.11101750284433365
],
[
0.23716649413108826,
0.7628334760665894,
0.11101750284433365
],
[
0.7628334760665894,
0.23716649413108826,
0.11101750284433365
],
[
0.26283350586891174,
0.7371665239334106,
0.38898250460624695
],
[
0.26283350586891174,
0.26283350586891174,
0.6110175251960754
],
[
0.7628334760665894,
0.7628334760665894,
0.8889824748039246
],
[
0.23716649413108826,
0.23716649413108826,
0.8889824748039246
],
[
0.23716649413108826,
0.7628334760665894,
0.8889824748039246
],
[
0.7371665239334106,
0.7371665239334106,
0.6110175251960754
],
[
0.7371665239334106,
0.26283350586891174,
0.6110175251960754
],
[
0.26283350586891174,
0.7371665239334106,
0.6110175251960754
],
[
0.7628334760665894,
0.23716649413108826,
0.8889824748039246
]
] |
{
"a": 5.40910005569458,
"b": 5.40910005569458,
"c": 10.867491722106934,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
BiF4
|
general_inorganic
| false
| null | 0.6554
| 0.075871
| -2.098028
| false
|
[
"halide"
] | null |
mp-14015
|
[
"Mn",
"Ho"
] |
[
67,
67,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 26
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.7761840224266052,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0,
0.6464865803718567,
0
],
[
0.8535134196281433,
0.5,
0.5
],
[
0.1464865654706955,
0.5,
0.5
],
[
0,
0.3535134196281433,
0
],
[
0,
0.22381599247455597,
0.5
],
[
0.27618399262428284,
0.5,
0
],
[
0.7238159775733948,
0.5,
0
],
[
0.5,
0.27618399262428284,
0
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.5,
0.1464865654706955,
0.5
],
[
0.3535134196281433,
0,
0
],
[
0.6464865803718567,
0,
0
],
[
0.5,
0.8535134196281433,
0.5
],
[
0.5,
0.7238159775733948,
0
],
[
0.7761840224266052,
0,
0.5
],
[
0.22381599247455597,
0,
0.5
]
] |
{
"a": 8.920707702636719,
"b": 8.920707702636719,
"c": 5.135531425476074,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
HoMn12
|
hard_negative
| false
| null | 0
| 0
| -0.062914
| true
|
[
"metallic"
] | null |
mp-1416
|
[
"F",
"Nb"
] |
[
41,
41,
9,
9,
9,
9,
9,
9,
9,
9
] | 10
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.2800140082836151
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0,
0,
0.21998600661754608
],
[
0,
0,
0.7800139784812927
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.7199860215187073
]
] |
{
"a": 4.1711859703063965,
"b": 4.1711859703063965,
"c": 8.665331840515137,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
NbF4
|
hard_negative
| false
| null | 0
| 0.067949
| -3.017305
| true
|
[
"halide",
"metallic"
] | null |
mp-1423
|
[
"C",
"Ho"
] |
[
67,
67,
6,
6,
6,
6
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.605567991733551
],
[
0.5,
0.5,
0.894432008266449
],
[
0.5,
0.5,
0.10556799918413162
],
[
0,
0,
0.394432008266449
]
] |
{
"a": 3.647320032119751,
"b": 3.647320032119751,
"c": 6.177921772003174,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
HoC2
|
hard_negative
| false
| null | 0
| 0.075108
| -0.18717
| true
|
[
"metallic"
] | null |
mp-1441
|
[
"O",
"Cs"
] |
[
55,
55,
8,
8,
8,
8
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5923396348953247
],
[
0.5,
0.5,
0.9076603651046753
],
[
0.5,
0.5,
0.09233961254358292
],
[
0,
0,
0.4076603949069977
]
] |
{
"a": 4.3655266761779785,
"b": 4.3655266761779785,
"c": 7.253859519958496,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
CsO2
|
hard_negative
| false
| null | 0
| 0.03486
| -0.975656
| true
|
[
"oxide",
"metallic"
] | null |
mp-1475
|
[
"Be",
"Mo"
] |
[
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
42,
42
] | 26
| 2
|
[
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.14955416321754456,
0.5
],
[
0.35044583678245544,
0,
0
],
[
0.6495541334152222,
0,
0
],
[
0.5,
0.8504458665847778,
0.5
],
[
0.5,
0.7118814587593079,
0
],
[
0.7881185412406921,
0,
0.5
],
[
0.21188144385814667,
0,
0.5
],
[
0.5,
0.28811854124069214,
0
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0,
0.6495541334152222,
0
],
[
0.8504458665847778,
0.5,
0.5
],
[
0.14955416321754456,
0.5,
0.5
],
[
0,
0.35044583678245544,
0
],
[
0,
0.21188144385814667,
0.5
],
[
0.28811854124069214,
0.5,
0
],
[
0.7118814587593079,
0.5,
0
],
[
0,
0.7881185412406921,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 7.215592384338379,
"b": 7.215592384338379,
"c": 4.203345775604248,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Be12Mo
|
hard_negative
| false
| null | 0
| 0
| -0.127804
| true
|
[
"metallic"
] | null |
mp-15624
|
[
"Sr",
"Sb"
] |
[
38,
38,
38,
38,
38,
38,
38,
38,
51,
51,
51,
51
] | 12
| 2
|
[
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0.8219069242477417
],
[
0,
0,
0.6780930757522583
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0,
0.3219069242477417
],
[
0.5,
0.5,
0.1780930757522583
],
[
0.5,
0.5,
0.6346690654754639
],
[
0,
0,
0.8653309345245361
],
[
0,
0,
0.13466906547546387
],
[
0.5,
0.5,
0.36533093452453613
]
] |
{
"a": 5.05471134185791,
"b": 5.05471134185791,
"c": 17.83489990234375,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Sr2Sb
|
hard_negative
| false
| null | 0
| 0.029892
| -0.918589
| true
|
[
"metallic"
] | null |
mp-15697
|
[
"As",
"Sr"
] |
[
38,
38,
38,
38,
38,
38,
38,
38,
33,
33,
33,
33
] | 12
| 2
|
[
[
0,
0,
0.3185800015926361
],
[
0.5,
0.5,
0.1814199984073639
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.8185799717903137
],
[
0,
0,
0.6814200282096863
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.36656901240348816
],
[
0,
0,
0.13343100249767303
],
[
0,
0,
0.8665689826011658
],
[
0.5,
0.5,
0.6334310173988342
]
] |
{
"a": 4.8626580238342285,
"b": 4.8626580238342285,
"c": 16.951000213623047,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Sr2As
|
hard_negative
| false
| null | 0
| 0.080005
| -1.030465
| true
|
[
"metallic"
] | null |
mp-1579
|
[
"C",
"Er"
] |
[
68,
68,
6,
6,
6,
6
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.10614699870347977
],
[
0,
0,
0.39385300874710083
],
[
0,
0,
0.6061469912528992
],
[
0.5,
0.5,
0.8938530087471008
]
] |
{
"a": 3.625715970993042,
"b": 3.625715970993042,
"c": 6.148176193237305,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
ErC2
|
hard_negative
| false
| null | 0
| 0.080538
| -0.193926
| true
|
[
"metallic"
] | null |
mp-1590
|
[
"Be",
"Cr"
] |
[
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
24,
24
] | 26
| 2
|
[
[
0.5,
0.7134701013565063,
0
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.5,
0.8495414853096008,
0.5
],
[
0.6504585146903992,
0,
0
],
[
0.34954145550727844,
0,
0
],
[
0.5,
0.15045854449272156,
0.5
],
[
0.5,
0.28652989864349365,
0
],
[
0.21347011625766754,
0,
0.5
],
[
0.7865298986434937,
0,
0.5
],
[
0,
0.21347011625766754,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0.34954145550727844,
0
],
[
0.15045854449272156,
0.5,
0.5
],
[
0.8495414853096008,
0.5,
0.5
],
[
0,
0.6504585146903992,
0
],
[
0,
0.7865298986434937,
0.5
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[
0.7134701013565063,
0.5,
0
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0.28652989864349365,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 7.235952854156494,
"b": 7.235952854156494,
"c": 4.125155925750732,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Be12Cr
|
hard_negative
| false
| null | 0
| 0.000258
| -0.050615
| true
|
[
"metallic"
] | null |
mp-1620
|
[
"Si",
"W"
] |
[
14,
14,
14,
14,
74,
74
] | 6
| 2
|
[
[
0.5,
0.5,
0.8349898457527161
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[
0,
0,
0.6650101542472839
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[
0,
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0.33498984575271606
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0.5,
0.5,
0.16501015424728394
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[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.214733362197876,
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"c": 7.802063941955566,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Si2W
|
hard_negative
| false
| null | 0
| 0
| -0.29989
| true
|
[
"metallic"
] | null |
mp-16475
|
[
"Sr",
"Sb"
] |
[
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
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38,
38,
38,
38,
38,
38,
38,
51,
51,
51,
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51,
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51,
51,
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51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 84
| 2
|
[
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0.20973600447177887,
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[
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0.5,
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0.12119600176811218,
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0.5
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0.5
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0.8788040280342102,
0.12119600176811218,
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[
0.5,
0,
0.75
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[
0,
0.5,
0.75
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[
0.20973600447177887,
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[
0.7902640104293823,
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[
0.7902640104293823,
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[
0.2902640104293823,
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[
0.7097359895706177,
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[
0.2902640104293823,
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]
] |
{
"a": 12.56727409362793,
"b": 12.56727409362793,
"c": 18.48665428161621,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Sr11Sb10
|
hard_negative
| false
| null | 0
| 0
| -1.066275
| true
|
[
"metallic"
] | null |
mp-16521
|
[
"Al",
"Os"
] |
[
13,
13,
13,
13,
13,
13,
76,
76,
76,
76
] | 10
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.19576898217201233
],
[
0.5,
0.5,
0.30423101782798767
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[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.6957689523696899
],
[
0,
0,
0.8042310476303101
],
[
0,
0,
0.39264288544654846
],
[
0.5,
0.5,
0.10735709965229034
],
[
0.5,
0.5,
0.8926429152488708
],
[
0,
0,
0.6073570847511292
]
] |
{
"a": 3.1084752082824707,
"b": 3.1084752082824707,
"c": 14.140894889831543,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Al3Os2
|
hard_negative
| false
| null | 0
| 0.00741
| -0.595853
| true
|
[
"metallic"
] | null |
mp-1699
|
[
"Al",
"Cr"
] |
[
13,
13,
24,
24,
24,
24
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.31549271941185
],
[
0.5,
0.5,
0.18450726568698883
],
[
0.5,
0.5,
0.8154927492141724
],
[
0,
0,
0.6845072507858276
]
] |
{
"a": 2.930779218673706,
"b": 2.930779218673706,
"c": 8.62568473815918,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
AlCr2
|
hard_negative
| false
| null | 0
| 0.104824
| 0.03521
| true
|
[
"metallic"
] | null |
mp-171
|
[
"V",
"Ni"
] |
[
23,
23,
28,
28,
28,
28,
28,
28
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
]
] |
{
"a": 3.4895853996276855,
"b": 3.4895853996276855,
"c": 7.1286139488220215,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
VNi3
|
hard_negative
| false
| null | 0
| 0
| -0.215919
| true
|
[
"metallic"
] | null |
mp-1735
|
[
"C",
"Ba"
] |
[
56,
56,
6,
6,
6,
6
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.08700799942016602
],
[
0,
0,
0.412992000579834
],
[
0,
0,
0.587007999420166
],
[
0.5,
0.5,
0.912992000579834
]
] |
{
"a": 4.407042026519775,
"b": 4.407042026519775,
"c": 7.268986225128174,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
BaC2
|
general_inorganic
| false
| null | 1.616
| 0.159782
| 0.096189
| false
| null | null |
mp-1749
|
[
"Al",
"Ca"
] |
[
20,
20,
13,
13,
13,
13,
13,
13,
13,
13
] | 10
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0,
0.386584609746933
],
[
0.5,
0.5,
0.11341538280248642
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.8865846395492554
],
[
0,
0,
0.6134153604507446
],
[
0,
0.5,
0.75
]
] |
{
"a": 4.317925453186035,
"b": 4.317925453186035,
"c": 11.233052253723145,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
CaAl4
|
hard_negative
| false
| null | 0
| 0
| -0.220582
| true
|
[
"metallic"
] | null |
mp-1827
|
[
"Ga",
"Sr"
] |
[
38,
38,
31,
31,
31,
31,
31,
31,
31,
31
] | 10
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.6183366775512695
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.8816633224487305
],
[
0.5,
0.5,
0.11833665519952774
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.38166335225105286
]
] |
{
"a": 4.4482927322387695,
"b": 4.4482927322387695,
"c": 10.62231731414795,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
SrGa4
|
hard_negative
| false
| null | 0
| 0
| -0.472372
| true
|
[
"metallic"
] | null |
mp-1834
|
[
"Al",
"Nd"
] |
[
60,
60,
13,
13,
13,
13,
13,
13,
13,
13
] | 10
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0,
0.6113743782043457
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.8886256217956543
],
[
0.5,
0.5,
0.1113743707537651
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.3886256217956543
]
] |
{
"a": 4.242177963256836,
"b": 4.242177963256836,
"c": 11.375865936279297,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
NdAl4
|
hard_negative
| false
| null | 0
| 0.059134
| -0.335031
| true
|
[
"metallic"
] | null |
mp-1842
|
[
"Al",
"Nb"
] |
[
41,
41,
13,
13,
13,
13,
13,
13
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
]
] |
{
"a": 3.83396577835083,
"b": 3.83396577835083,
"c": 8.584900856018066,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
NbAl3
|
hard_negative
| false
| null | 0
| 0
| -0.493877
| true
|
[
"metallic"
] | null |
mp-1866
|
[
"O",
"K"
] |
[
19,
19,
8,
8,
8,
8
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.10144830495119095
],
[
0,
0,
0.39855170249938965
],
[
0,
0,
0.6014482975006104
],
[
0.5,
0.5,
0.8985517024993896
]
] |
{
"a": 3.8547799587249756,
"b": 3.8547799587249756,
"c": 6.624317646026611,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
KO2
|
hard_negative
| false
| null | 0
| 0.017247
| -0.980193
| true
|
[
"oxide",
"metallic"
] | null |
mp-1879
|
[
"S",
"Sm"
] |
[
62,
62,
62,
62,
16,
16,
16,
16
] | 8
| 2
|
[
[
0,
0,
0.30736300349235535
],
[
0.5,
0.5,
0.19263699650764465
],
[
0.5,
0.5,
0.807362973690033
],
[
0,
0,
0.692637026309967
],
[
0,
0,
0.17419900000095367
],
[
0.5,
0.5,
0.3258010149002075
],
[
0.5,
0.5,
0.6741989850997925
],
[
0,
0,
0.8258010149002075
]
] |
{
"a": 3.9188380241394043,
"b": 3.9188380241394043,
"c": 21.29949378967285,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
SmS
|
hard_negative
| false
| null | 0
| 0.231407
| -2.042444
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1891
|
[
"Al",
"Sm"
] |
[
62,
62,
13,
13,
13,
13,
13,
13,
13,
13
] | 10
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.38997799158096313
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0.11002200096845627
],
[
0.5,
0.5,
0.8899779915809631
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0,
0,
0.6100220084190369
]
] |
{
"a": 4.231046199798584,
"b": 4.231046199798584,
"c": 11.4299955368042,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
SmAl4
|
hard_negative
| false
| null | 0
| 0.069758
| -0.325794
| true
|
[
"metallic"
] | null |
mp-1903
|
[
"Al",
"Ba"
] |
[
56,
56,
13,
13,
13,
13,
13,
13,
13,
13
] | 10
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0.3800601363182068
],
[
0.5,
0.5,
0.1199398785829544
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.8800601363182068
],
[
0,
0,
0.6199398636817932
]
] |
{
"a": 4.56328821182251,
"b": 4.56328821182251,
"c": 11.355082511901855,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
BaAl4
|
hard_negative
| false
| null | 0
| 0
| -0.241182
| true
|
[
"metallic"
] | null |
mp-19275
|
[
"O",
"Co"
] |
[
27,
27,
8,
8
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 2.975335121154785,
"b": 2.975335121154785,
"c": 4.501771450042725,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
CoO
|
hard_negative
| false
| null | 0
| 0.131637
| -1.140194
| true
|
[
"oxide",
"metallic"
] | null |
mp-193
|
[
"Cu",
"Zr"
] |
[
40,
40,
40,
40,
29,
29
] | 6
| 2
|
[
[
0,
0,
0.3462749421596527
],
[
0.5,
0.5,
0.1537250578403473
],
[
0.5,
0.5,
0.8462749719619751
],
[
0,
0,
0.6537250280380249
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.2216720581054688,
"b": 3.2216720581054688,
"c": 11.178155899047852,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Zr2Cu
|
hard_negative
| false
| null | 0
| 0
| -0.134122
| true
|
[
"metallic"
] | null |
mp-1973
|
[
"Ga",
"Nb"
] |
[
41,
41,
31,
31,
31,
31,
31,
31
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
]
] |
{
"a": 3.7954304218292236,
"b": 3.7954304218292236,
"c": 8.73073959350586,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
NbGa3
|
hard_negative
| false
| null | 0
| 0
| -0.35195
| true
|
[
"metallic"
] | null |
mp-1976
|
[
"Ca",
"Ga"
] |
[
20,
20,
31,
31,
31,
31,
31,
31,
31,
31
] | 10
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.8847292065620422
],
[
0,
0,
0.6152707934379578
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0.38472917675971985
],
[
0.5,
0.5,
0.11527082324028015
]
] |
{
"a": 4.327704429626465,
"b": 4.327704429626465,
"c": 10.627240180969238,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
CaGa4
|
hard_negative
| false
| null | 0
| 0
| -0.423353
| true
|
[
"metallic"
] | null |
mp-19783
|
[
"Ag",
"Gd"
] |
[
64,
64,
47,
47,
47,
47
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.327182799577713
],
[
0.5,
0.5,
0.17281721532344818
],
[
0.5,
0.5,
0.8271827697753906
],
[
0,
0,
0.6728172302246094
]
] |
{
"a": 3.7397849559783936,
"b": 3.7397849559783936,
"c": 9.339122772216797,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
GdAg2
|
hard_negative
| false
| null | 0
| 0
| -0.250277
| true
|
[
"metallic"
] | null |
mp-1978391
|
[
"Cu",
"Te"
] |
[
29,
29,
52,
52
] | 4
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.9633450508117676,
"b": 3.9633450508117676,
"c": 5.2823100090026855,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
CuTe
|
hard_negative
| false
| null | 0
| 0.111033
| 0.026829
| true
|
[
"metallic"
] | null |
mp-1995
|
[
"C",
"Pr"
] |
[
59,
59,
6,
6,
6,
6
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.401019811630249
],
[
0.5,
0.5,
0.09898019582033157
],
[
0.5,
0.5,
0.901019811630249
],
[
0,
0,
0.598980188369751
]
] |
{
"a": 3.8815126419067383,
"b": 3.8815126419067383,
"c": 6.5088934898376465,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
PrC2
|
hard_negative
| false
| null | 0
| 0
| -0.269722
| true
|
[
"metallic"
] | null |
mp-2016733
|
[
"Fe",
"Ga"
] |
[
31,
31,
26,
26,
26,
26,
26,
26
] | 8
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
]
] |
{
"a": 4.250560760498047,
"b": 4.250560760498047,
"c": 5.36647891998291,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
GaFe3
|
hard_negative
| false
| null | 0
| 0.047989
| -0.087329
| true
|
[
"metallic"
] | null |
mp-2019746
|
[
"Mg",
"Y"
] |
[
39,
39,
39,
39,
12,
12
] | 6
| 2
|
[
[
0,
0,
0.1575428545475006
],
[
0.5,
0.5,
0.3424571454524994
],
[
0.5,
0.5,
0.657542884349823
],
[
0,
0,
0.842457115650177
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
]
] |
{
"a": 3.693791389465332,
"b": 3.693791389465332,
"c": 13.126139640808105,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Y2Mg
|
hard_negative
| false
| null | 0
| 0.017742
| -0.055189
| true
|
[
"metallic"
] | null |
mp-2021192
|
[
"Mg",
"Ag"
] |
[
12,
12,
12,
12,
47,
47
] | 6
| 2
|
[
[
0.5,
0.5,
0.1535109281539917
],
[
0,
0,
0.3464890718460083
],
[
0,
0,
0.6535109281539917
],
[
0.5,
0.5,
0.8464890718460083
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.389040946960449,
"b": 3.389040946960449,
"c": 10.037070274353027,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Mg2Ag
|
hard_negative
| false
| null | 0
| 0
| -0.142879
| true
|
[
"metallic"
] | null |
mp-2043365
|
[
"Mg",
"Y"
] |
[
39,
39,
12,
12,
12,
12
] | 6
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.3222202956676483
],
[
0,
0,
0.1777796894311905
],
[
0,
0,
0.8222203254699707
],
[
0.5,
0.5,
0.6777796745300293
]
] |
{
"a": 3.477983236312866,
"b": 3.477983236312866,
"c": 12.860557556152344,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
YMg2
|
hard_negative
| false
| null | 0
| 0.046331
| -0.056105
| true
|
[
"metallic"
] | null |
mp-20593
|
[
"O",
"V"
] |
[
23,
23,
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
|
[
[
0.7047306895256042,
0,
0
],
[
0.5,
0.20473070442676544,
0.5
],
[
0.5,
0.7952693104743958,
0.5
],
[
0.29526931047439575,
0,
0
],
[
0.20473070442676544,
0.5,
0.5
],
[
0,
0.7047306895256042,
0
],
[
0,
0.29526931047439575,
0
],
[
0.7952693104743958,
0.5,
0.5
],
[
0.34884268045425415,
0,
0.5
],
[
0.5,
0.8488426804542542,
0
],
[
0.6511573195457458,
0,
0.5
],
[
0.5,
0.15115730464458466,
0
],
[
0.657335638999939,
0.34266436100006104,
0.5
],
[
0.842664361000061,
0.15733563899993896,
0
],
[
0.842664361000061,
0.842664361000061,
0
],
[
0.657335638999939,
0.657335638999939,
0.5
],
[
0.8488426804542542,
0.5,
0
],
[
0,
0.34884268045425415,
0.5
],
[
0.15115730464458466,
0.5,
0
],
[
0,
0.6511573195457458,
0.5
],
[
0.15733563899993896,
0.842664361000061,
0
],
[
0.34266436100006104,
0.657335638999939,
0.5
],
[
0.34266436100006104,
0.34266436100006104,
0.5
],
[
0.15733563899993896,
0.15733563899993896,
0
]
] |
{
"a": 8.426724433898926,
"b": 8.426724433898926,
"c": 3.7750513553619385,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
VO2
|
hard_negative
| false
| null | 0
| 0.01683
| -2.505639
| true
|
[
"oxide",
"metallic"
] | null |
mp-20642
|
[
"Mn",
"Nd"
] |
[
60,
60,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 26
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.23312999308109283,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.3669539988040924,
0,
0
],
[
0.5,
0.8669540286064148,
0.5
],
[
0.5,
0.1330460011959076,
0.5
],
[
0.6330459713935852,
0,
0
],
[
0.7668700218200684,
0,
0.5
],
[
0.5,
0.26686999201774597,
0
],
[
0.5,
0.7331299781799316,
0
],
[
0.7331299781799316,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.8669540286064148,
0.5,
0.5
],
[
0,
0.3669539988040924,
0
],
[
0,
0.6330459713935852,
0
],
[
0.1330460011959076,
0.5,
0.5
],
[
0.26686999201774597,
0.5,
0
],
[
0,
0.7668700218200684,
0.5
],
[
0,
0.23312999308109283,
0.5
]
] |
{
"a": 8.36795425415039,
"b": 8.36795425415039,
"c": 4.723662853240967,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
NdMn12
|
hard_negative
| false
| null | 0
| 0.051653
| 0.051653
| true
|
[
"metallic"
] | null |
mp-20656
|
[
"Mn",
"Dy"
] |
[
66,
66,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 26
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.2755621671676636,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.14629411697387695,
0.5,
0.5
],
[
0,
0.35370588302612305,
0
],
[
0,
0.646294116973877,
0
],
[
0.853705883026123,
0.5,
0.5
],
[
0.7244378328323364,
0.5,
0
],
[
0,
0.7755621671676636,
0.5
],
[
0,
0.22443784773349762,
0.5
],
[
0.7755621671676636,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.646294116973877,
0,
0
],
[
0.5,
0.853705883026123,
0.5
],
[
0.5,
0.14629411697387695,
0.5
],
[
0.35370588302612305,
0,
0
],
[
0.22443784773349762,
0,
0.5
],
[
0.5,
0.2755621671676636,
0
],
[
0.5,
0.7244378328323364,
0
]
] |
{
"a": 8.947211265563965,
"b": 8.947211265563965,
"c": 5.135754585266113,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
DyMn12
|
hard_negative
| false
| null | 0
| 0
| -0.063399
| true
|
[
"metallic"
] | null |
mp-21109
|
[
"Al",
"La"
] |
[
57,
57,
13,
13,
13,
13,
13,
13,
13,
13
] | 10
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.1156584769487381
],
[
0,
0,
0.3843415379524231
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0.6156584620475769
],
[
0.5,
0.5,
0.8843415379524231
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
]
] |
{
"a": 4.3490424156188965,
"b": 4.3490424156188965,
"c": 11.18034839630127,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
LaAl4
|
hard_negative
| false
| null | 0
| 0.014524
| -0.378443
| true
|
[
"metallic"
] | null |
mp-21187
|
[
"Ca",
"In"
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
49,
49,
49,
49,
49,
49,
49,
49
] | 16
| 2
|
[
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.7067967057228088
],
[
0,
0,
0.29320332407951355
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0.20679669082164764
],
[
0.5,
0.5,
0.7932032942771912
],
[
0.2832336127758026,
0.2832336127758026,
0.5
],
[
0.7167664170265198,
0.2832336127758026,
0.5
],
[
0.7832335829734802,
0.21676640212535858,
0
],
[
0.7167664170265198,
0.7167664170265198,
0.5
],
[
0.7832335829734802,
0.7832335829734802,
0
],
[
0.21676640212535858,
0.7832335829734802,
0
],
[
0.2832336127758026,
0.7167664170265198,
0.5
],
[
0.21676640212535858,
0.21676640212535858,
0
]
] |
{
"a": 7.348337650299072,
"b": 7.348337650299072,
"c": 8.426270484924316,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
CaIn
|
hard_negative
| false
| null | 0
| 0
| -0.583089
| true
|
[
"metallic"
] | null |
mp-2119
|
[
"C",
"Tb"
] |
[
65,
65,
6,
6,
6,
6
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.6040298342704773
],
[
0.5,
0.5,
0.8959701657295227
],
[
0.5,
0.5,
0.1040298342704773
],
[
0,
0,
0.3959701657295227
]
] |
{
"a": 3.6822144985198975,
"b": 3.6822144985198975,
"c": 6.223027229309082,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
TbC2
|
hard_negative
| false
| null | 0
| 0
| -0.369078
| true
|
[
"metallic"
] | null |
mp-2120
|
[
"Ag",
"Ho"
] |
[
67,
67,
47,
47,
47,
47
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.8305602073669434
],
[
0,
0,
0.6694397926330566
],
[
0,
0,
0.33056020736694336
],
[
0.5,
0.5,
0.16943977773189545
]
] |
{
"a": 3.6966066360473633,
"b": 3.6966066360473633,
"c": 9.144649505615234,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
HoAg2
|
hard_negative
| false
| null | 0
| 0
| -0.323417
| true
|
[
"metallic"
] | null |
mp-2123
|
[
"Nb",
"Au"
] |
[
41,
41,
41,
41,
41,
41,
79,
79,
79,
79
] | 10
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.8992426991462708
],
[
0,
0,
0.6007573008537292
],
[
0,
0,
0
],
[
0,
0,
0.39924269914627075
],
[
0.5,
0.5,
0.10075729340314865
],
[
0.5,
0.5,
0.6997710466384888
],
[
0,
0,
0.8002289533615112
],
[
0,
0,
0.19977106153964996
],
[
0.5,
0.5,
0.30022895336151123
]
] |
{
"a": 3.415609836578369,
"b": 3.415609836578369,
"c": 15.32180118560791,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Nb3Au2
|
hard_negative
| false
| null | 0
| 0
| -0.185683
| true
|
[
"metallic"
] | null |
mp-21477
|
[
"Rb",
"In"
] |
[
37,
37,
49,
49,
49,
49,
49,
49,
49,
49
] | 10
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.8860407471656799
],
[
0,
0,
0.6139592528343201
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.3860407769680023
],
[
0.5,
0.5,
0.11395922303199768
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
]
] |
{
"a": 4.938460350036621,
"b": 4.938460350036621,
"c": 12.734657287597656,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
RbIn4
|
hard_negative
| false
| null | 0
| 0
| -0.106576
| true
|
[
"metallic"
] | null |
mp-21884
|
[
"Ga",
"Eu"
] |
[
63,
63,
31,
31,
31,
31,
31,
31,
31,
31
] | 10
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.11704517900943756
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.38295480608940125
],
[
0,
0,
0.6170451641082764
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.8829548358917236
]
] |
{
"a": 4.377224922180176,
"b": 4.377224922180176,
"c": 10.547574996948242,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
EuGa4
|
hard_negative
| false
| null | 0
| 0
| -0.507327
| true
|
[
"metallic"
] | null |
mp-2221
|
[
"Zr",
"Ag"
] |
[
40,
40,
40,
40,
47,
47
] | 6
| 2
|
[
[
0.5,
0.5,
0.16265617311000824
],
[
0,
0,
0.33734381198883057
],
[
0,
0,
0.6626561880111694
],
[
0.5,
0.5,
0.8373438119888306
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.2529101371765137,
"b": 3.2529101371765137,
"c": 12.07985782623291,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Zr2Ag
|
hard_negative
| false
| null | 0
| 0
| -0.109172
| true
|
[
"metallic"
] | null |
mp-22466
|
[
"Sr",
"In"
] |
[
38,
38,
49,
49,
49,
49,
49,
49,
49,
49
] | 10
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0.38488805294036865
],
[
0.5,
0.5,
0.11511193960905075
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.8848880529403687
],
[
0,
0,
0.6151119470596313
]
] |
{
"a": 4.926944732666016,
"b": 4.926944732666016,
"c": 12.07674503326416,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
SrIn4
|
hard_negative
| false
| null | 0
| 0.010115
| -0.255547
| true
|
[
"metallic"
] | null |
mp-22481
|
[
"K",
"In"
] |
[
19,
19,
49,
49,
49,
49,
49,
49,
49,
49
] | 10
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0.387671560049057
],
[
0.5,
0.5,
0.1123284325003624
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.8876715898513794
],
[
0,
0,
0.6123284101486206
]
] |
{
"a": 4.860786437988281,
"b": 4.860786437988281,
"c": 12.69837474822998,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
KIn4
|
hard_negative
| false
| null | 0
| 0
| -0.107645
| true
|
[
"metallic"
] | null |
mp-22482
|
[
"Mn",
"Er"
] |
[
68,
68,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 26
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.26975423097610474,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.12862813472747803,
0.5
],
[
0.371371865272522,
0,
0
],
[
0.628628134727478,
0,
0
],
[
0.5,
0.871371865272522,
0.5
],
[
0.5,
0.7302457690238953,
0
],
[
0.7697542309761047,
0,
0.5
],
[
0.23024576902389526,
0,
0.5
],
[
0,
0.7697542309761047,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0,
0.628628134727478,
0
],
[
0.871371865272522,
0.5,
0.5
],
[
0.12862813472747803,
0.5,
0.5
],
[
0,
0.371371865272522,
0
],
[
0,
0.23024576902389526,
0.5
],
[
0.26975423097610474,
0.5,
0
],
[
0.7302457690238953,
0.5,
0
]
] |
{
"a": 8.43570327758789,
"b": 8.43570327758789,
"c": 4.896271705627441,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
ErMn12
|
hard_negative
| false
| null | 0
| 0.092007
| 0.062168
| true
|
[
"metallic"
] | null |
mp-22508
|
[
"Mn",
"Y"
] |
[
39,
39,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 26
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.12775562703609467,
0.5
],
[
0.6277556419372559,
0,
0
],
[
0.37224435806274414,
0,
0
],
[
0.5,
0.8722443580627441,
0.5
],
[
0.5,
0.7312255501747131,
0
],
[
0.23122553527355194,
0,
0.5
],
[
0.7687744498252869,
0,
0.5
],
[
0.5,
0.26877447962760925,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0,
0.6277556419372559,
0
],
[
0.12775562703609467,
0.5,
0.5
],
[
0.8722443580627441,
0.5,
0.5
],
[
0,
0.37224435806274414,
0
],
[
0,
0.23122553527355194,
0.5
],
[
0.7312255501747131,
0.5,
0
],
[
0.26877447962760925,
0.5,
0
],
[
0,
0.7687744498252869,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 8.47592830657959,
"b": 8.47592830657959,
"c": 4.91658878326416,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
YMn12
|
hard_negative
| false
| null | 0
| 0.071023
| 0.071023
| true
|
[
"metallic"
] | null |
mp-22562
|
[
"S",
"Y"
] |
[
39,
39,
39,
39,
16,
16,
16,
16
] | 8
| 2
|
[
[
0,
0,
0.3036539852619171
],
[
0.5,
0.5,
0.1963459998369217
],
[
0.5,
0.5,
0.8036540150642395
],
[
0,
0,
0.6963459849357605
],
[
0,
0,
0.17295999825000763
],
[
0.5,
0.5,
0.3270399868488312
],
[
0.5,
0.5,
0.6729599833488464
],
[
0,
0,
0.8270400166511536
]
] |
{
"a": 3.8175060749053955,
"b": 3.8175060749053955,
"c": 21.349720001220703,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
YS
|
hard_negative
| false
| null | 0
| 0.206839
| -2.035623
| true
|
[
"sulfide",
"metallic"
] | null |
mp-22678
|
[
"Sb",
"Ce"
] |
[
58,
58,
58,
58,
58,
58,
58,
58,
51,
51,
51,
51
] | 12
| 2
|
[
[
0,
0,
0.18077760934829712
],
[
0.5,
0.5,
0.3192223906517029
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.6807776093482971
],
[
0,
0,
0.8192223906517029
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.13426071405410767
],
[
0,
0,
0.36573928594589233
],
[
0,
0,
0.6342607140541077
],
[
0.5,
0.5,
0.8657392859458923
]
] |
{
"a": 4.4996137619018555,
"b": 4.4996137619018555,
"c": 18.36028289794922,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Ce2Sb
|
hard_negative
| false
| null | 0
| 0
| -0.983218
| true
|
[
"metallic"
] | null |
mp-22687
|
[
"In",
"Ba"
] |
[
56,
56,
49,
49,
49,
49,
49,
49,
49,
49
] | 10
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0,
0.6177940964698792
],
[
0.5,
0.5,
0.8822059035301208
],
[
0,
0.5,
0.75
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0.11779408156871796
],
[
0,
0,
0.38220593333244324
],
[
0.5,
0,
0.25
]
] |
{
"a": 5.029677391052246,
"b": 5.029677391052246,
"c": 12.067675590515137,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
BaIn4
|
hard_negative
| false
| null | 0
| 0
| -0.346905
| true
|
[
"metallic"
] | null |
mp-22885
|
[
"F",
"Xe"
] |
[
54,
54,
9,
9,
9,
9
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.2096119076013565
],
[
0,
0,
0.2903880774974823
],
[
0,
0,
0.7096118927001953
],
[
0.5,
0.5,
0.7903881072998047
]
] |
{
"a": 4.246657371520996,
"b": 4.246657371520996,
"c": 7.091690540313721,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
XeF2
|
general_inorganic
| false
| null | 2.6862
| 0
| -0.781811
| false
|
[
"halide"
] | null |
mp-2289
|
[
"Al",
"Ce"
] |
[
58,
58,
13,
13,
13,
13,
13,
13,
13,
13
] | 10
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.3874223828315735
],
[
0.5,
0.5,
0.11257760971784592
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.8874223828315735
],
[
0,
0,
0.6125776171684265
]
] |
{
"a": 4.273067474365234,
"b": 4.273067474365234,
"c": 11.2343168258667,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
CeAl4
|
hard_negative
| false
| null | 0
| 0.02881
| -0.346701
| true
|
[
"metallic"
] | null |
mp-2297
|
[
"C",
"Nd"
] |
[
60,
60,
6,
6,
6,
6
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.9000998139381409
],
[
0,
0,
0.5999001860618591
],
[
0,
0,
0.40009981393814087
],
[
0.5,
0.5,
0.09990018606185913
]
] |
{
"a": 3.841411590576172,
"b": 3.841411590576172,
"c": 6.455107688903809,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
NdC2
|
hard_negative
| false
| null | 0
| 0
| -0.294596
| true
|
[
"metallic"
] | null |
mp-23177
|
[
"Br",
"Hg"
] |
[
80,
80,
80,
80,
35,
35,
35,
35
] | 8
| 2
|
[
[
0.5,
0.5,
0.3849608600139618
],
[
0,
0,
0.11503913998603821
],
[
0,
0,
0.8849608302116394
],
[
0.5,
0.5,
0.6150391697883606
],
[
0.5,
0.5,
0.1565002202987671
],
[
0,
0,
0.3434997797012329
],
[
0,
0,
0.6565002202987671
],
[
0.5,
0.5,
0.8434997797012329
]
] |
{
"a": 4.743077278137207,
"b": 4.743077278137207,
"c": 11.28635025024414,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
HgBr
|
general_inorganic
| false
| null | 2.2557
| 0
| -0.689097
| false
|
[
"halide"
] | null |
mp-23194
|
[
"I",
"La"
] |
[
57,
57,
53,
53,
53,
53
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.631313145160675
],
[
0.5,
0.5,
0.868686854839325
],
[
0.5,
0.5,
0.13131313025951385
],
[
0,
0,
0.36868685483932495
]
] |
{
"a": 3.9565060138702393,
"b": 3.9565060138702393,
"c": 14.477910041809082,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
LaI2
|
hard_negative
| false
| null | 0
| 0
| -1.678985
| true
|
[
"halide",
"metallic"
] | null |
mp-2336
|
[
"Al",
"Pr"
] |
[
59,
59,
13,
13,
13,
13,
13,
13,
13,
13
] | 10
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.6120349168777466
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.8879650831222534
],
[
0.5,
0.5,
0.11203493177890778
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.3879650831222534
]
] |
{
"a": 4.266755104064941,
"b": 4.266755104064941,
"c": 11.359702110290527,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
PrAl4
|
hard_negative
| false
| null | 0
| 0.047716
| -0.339564
| true
|
[
"metallic"
] | null |
mp-2348
|
[
"Zr",
"Au"
] |
[
40,
40,
40,
40,
79,
79
] | 6
| 2
|
[
[
0.5,
0.5,
0.15969926118850708
],
[
0,
0,
0.3403007388114929
],
[
0,
0,
0.6596992611885071
],
[
0.5,
0.5,
0.8403007388114929
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.300356388092041,
"b": 3.300356388092041,
"c": 11.650948524475098,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Zr2Au
|
hard_negative
| false
| null | 0
| 0
| -0.468447
| true
|
[
"metallic"
] | null |
mp-2352325
|
[
"H",
"Br"
] |
[
1,
1,
35,
35
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 6.177065849304199,
"b": 6.177065849304199,
"c": 3.359815835952759,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
HBr
|
general_inorganic
| false
| null | 1.5518
| 0.308914
| -0.208418
| false
|
[
"halide"
] | null |
mp-2367
|
[
"C",
"La"
] |
[
57,
57,
6,
6,
6,
6
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.9018614292144775
],
[
0,
0,
0.5981385707855225
],
[
0,
0,
0.4018614590167999
],
[
0.5,
0.5,
0.09813855588436127
]
] |
{
"a": 3.9503989219665527,
"b": 3.9503989219665527,
"c": 6.569919586181641,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
LaC2
|
hard_negative
| false
| null | 0
| 0
| -0.330962
| true
|
[
"metallic"
] | null |
mp-24286
|
[
"H",
"Zr"
] |
[
40,
40,
1,
1,
1,
1
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
]
] |
{
"a": 3.5273585319519043,
"b": 3.5273585319519043,
"c": 4.41477632522583,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
ZrH2
|
hard_negative
| false
| null | 0
| 0
| -0.636864
| true
|
[
"metallic"
] | null |
mp-24291
|
[
"H",
"Th"
] |
[
90,
90,
1,
1,
1,
1
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
]
] |
{
"a": 4.035231590270996,
"b": 4.035231590270996,
"c": 5.01531982421875,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
ThH2
|
hard_negative
| false
| null | 0
| 0
| -0.563975
| true
|
[
"metallic"
] | null |
mp-2466
|
[
"Er",
"Au"
] |
[
68,
68,
79,
79,
79,
79
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.6650345325469971
],
[
0.5,
0.5,
0.8349654674530029
],
[
0.5,
0.5,
0.16503451764583588
],
[
0,
0,
0.3349654972553253
]
] |
{
"a": 3.681258201599121,
"b": 3.681258201599121,
"c": 8.964936256408691,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
ErAu2
|
hard_negative
| false
| null | 0
| 0
| -0.964846
| true
|
[
"metallic"
] | null |
mp-24726
|
[
"H",
"Ti"
] |
[
22,
22,
1,
1,
1,
1
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
]
] |
{
"a": 3.201930046081543,
"b": 3.201930046081543,
"c": 4.167828559875488,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
TiH2
|
hard_negative
| false
| null | 0
| 0
| -0.533858
| true
|
[
"metallic"
] | null |
mp-2482
|
[
"C",
"Ca"
] |
[
20,
20,
6,
6,
6,
6
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.597892701625824
],
[
0.5,
0.5,
0.902107298374176
],
[
0.5,
0.5,
0.09789271652698517
],
[
0,
0,
0.402107298374176
]
] |
{
"a": 3.8685972690582275,
"b": 3.8685972690582275,
"c": 6.40422248840332,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
CaC2
|
general_inorganic
| false
| null | 1.3593
| 0.002929
| -0.135101
| false
| null | null |
mp-2486
|
[
"C",
"U"
] |
[
92,
92,
6,
6,
6,
6
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.6129040718078613
],
[
0.5,
0.5,
0.8870959281921387
],
[
0.5,
0.5,
0.11290404945611954
],
[
0,
0,
0.38709595799446106
]
] |
{
"a": 3.5441172122955322,
"b": 3.5441172122955322,
"c": 6.017711639404297,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
UC2
|
hard_negative
| false
| null | 0
| 0.00365
| -0.238321
| true
|
[
"metallic"
] | null |
mp-25229
|
[
"O",
"Cu"
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | 16
| 2
|
[
[
0.6673740148544312,
0.6673740148544312,
0.5
],
[
0.8326259851455688,
0.16737399995326996,
0
],
[
0.6673740148544312,
0.33262598514556885,
0.5
],
[
0.8326259851455688,
0.8326259851455688,
0
],
[
0.16737399995326996,
0.16737399995326996,
0
],
[
0.33262598514556885,
0.6673740148544312,
0.5
],
[
0.16737399995326996,
0.8326259851455688,
0
],
[
0.33262598514556885,
0.33262598514556885,
0.5
],
[
0.2734059989452362,
0,
0
],
[
0.5,
0.7734060287475586,
0.5
],
[
0.5,
0.2265940010547638,
0.5
],
[
0.7265939712524414,
0,
0
],
[
0.7734060287475586,
0.5,
0.5
],
[
0,
0.2734059989452362,
0
],
[
0,
0.7265939712524414,
0
],
[
0.2265940010547638,
0.5,
0.5
]
] |
{
"a": 8.777932167053223,
"b": 8.777932167053223,
"c": 3.67496395111084,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
CuO
|
hard_negative
| false
| null | 0
| 0.589408
| -0.353387
| true
|
[
"oxide",
"metallic"
] | null |
mp-2554
|
[
"Al",
"V"
] |
[
13,
13,
13,
13,
13,
13,
23,
23
] | 8
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.741422653198242,
"b": 3.741422653198242,
"c": 8.23797607421875,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Al3V
|
hard_negative
| false
| null | 0
| 0
| -0.343894
| true
|
[
"metallic"
] | null |
mp-2592
|
[
"Si",
"Mo"
] |
[
14,
14,
14,
14,
42,
42
] | 6
| 2
|
[
[
0,
0,
0.6645706295967102
],
[
0.5,
0.5,
0.8354293704032898
],
[
0.5,
0.5,
0.1645706295967102
],
[
0,
0,
0.3354293704032898
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.2042646408081055,
"b": 3.2042646408081055,
"c": 7.816192150115967,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Si2Mo
|
hard_negative
| false
| null | 0
| 0
| -0.466145
| true
|
[
"metallic"
] | null |
mp-2614
|
[
"Al",
"Hf"
] |
[
72,
72,
13,
13,
13,
13,
13,
13
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
]
] |
{
"a": 3.923790693283081,
"b": 3.923790693283081,
"c": 8.835323333740234,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
HfAl3
|
hard_negative
| false
| null | 0
| 0.013081
| -0.424202
| true
|
[
"metallic"
] | null |
mp-2618
|
[
"Ag",
"Dy"
] |
[
66,
66,
47,
47,
47,
47
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.16986557841300964
],
[
0,
0,
0.33013442158699036
],
[
0,
0,
0.669865608215332
],
[
0.5,
0.5,
0.830134391784668
]
] |
{
"a": 3.7115938663482666,
"b": 3.7115938663482666,
"c": 9.172204971313477,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
DyAg2
|
hard_negative
| false
| null | 0
| 0
| -0.318311
| true
|
[
"metallic"
] | null |
mp-2630
|
[
"C",
"Sr"
] |
[
38,
38,
6,
6,
6,
6
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.40792644023895264
],
[
0.5,
0.5,
0.09207355231046677
],
[
0.5,
0.5,
0.9079264402389526
],
[
0,
0,
0.5920735597610474
]
] |
{
"a": 4.097781658172607,
"b": 4.097781658172607,
"c": 6.813342094421387,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
SrC2
|
general_inorganic
| false
| null | 1.6917
| 0.003306
| -0.124016
| false
| null | null |
mp-2643
|
[
"Ti",
"Cu"
] |
[
22,
22,
22,
22,
22,
22,
29,
29,
29,
29,
29,
29,
29,
29
] | 14
| 2
|
[
[
0.5,
0.5,
0.20718085765838623
],
[
0,
0,
0.29281914234161377
],
[
0,
0,
0
],
[
0,
0,
0.7071808576583862
],
[
0.5,
0.5,
0.7928191423416138
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.07066074758768082
],
[
0,
0,
0.4293392598628998
],
[
0.5,
0.5,
0.36570629477500916
],
[
0,
0,
0.13429370522499084
],
[
0,
0,
0.5706607699394226
],
[
0.5,
0.5,
0.9293392300605774
],
[
0,
0,
0.8657062649726868
],
[
0.5,
0.5,
0.6342937350273132
]
] |
{
"a": 3.1148929595947266,
"b": 3.1148929595947266,
"c": 19.79360580444336,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Ti3Cu4
|
hard_negative
| false
| null | 0
| 0
| -0.134348
| true
|
[
"metallic"
] | null |
mp-266
|
[
"Zr",
"Pd"
] |
[
40,
40,
40,
40,
46,
46
] | 6
| 2
|
[
[
0.5,
0.5,
0.15634873509407043
],
[
0,
0,
0.34365126490592957
],
[
0,
0,
0.656348705291748
],
[
0.5,
0.5,
0.843651294708252
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.3326871395111084,
"b": 3.3326871395111084,
"c": 10.830297470092773,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Zr2Pd
|
hard_negative
| false
| null | 0
| 0
| -0.503217
| true
|
[
"metallic"
] | null |
mp-269
|
[
"C",
"Tm"
] |
[
69,
69,
6,
6,
6,
6
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.6068170070648193
],
[
0.5,
0.5,
0.8931829929351807
],
[
0.5,
0.5,
0.10681699961423874
],
[
0,
0,
0.39318299293518066
]
] |
{
"a": 3.6010560989379883,
"b": 3.6010560989379883,
"c": 6.114809989929199,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
TmC2
|
hard_negative
| false
| null | 0
| 0.089498
| -0.367531
| true
|
[
"metallic"
] | null |
mp-2697
|
[
"O",
"Sr"
] |
[
38,
38,
8,
8,
8,
8
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.8878776431083679
],
[
0,
0,
0.6121223568916321
],
[
0,
0,
0.38787761330604553
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[
0.5,
0.5,
0.11212237179279327
]
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{
"a": 3.5442402362823486,
"b": 3.5442402362823486,
"c": 6.684512138366699,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
SrO2
|
general_inorganic
| false
| null | 2.8495
| 0
| -2.204479
| false
|
[
"oxide"
] | null |
mp-2705
|
[
"V",
"Pt"
] |
[
23,
23,
78,
78,
78,
78,
78,
78
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.75
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[
0,
0.5,
0.75
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[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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[
0,
0,
0.5
]
] |
{
"a": 3.8695266246795654,
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"c": 7.8941330909729,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
VPt3
|
hard_negative
| false
| null | 0
| 0.011099
| -0.443452
| true
|
[
"metallic"
] | null |
mp-2706
|
[
"F",
"Sn"
] |
[
50,
50,
9,
9,
9,
9,
9,
9,
9,
9
] | 10
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.2556088864803314
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[
0,
0.5,
0
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0.5,
0,
0
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[
0,
0,
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0,
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0.5,
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0.5
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[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.7443910837173462
]
] |
{
"a": 4.07831335067749,
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"c": 7.769306182861328,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
SnF4
|
general_inorganic
| false
| null | 3.115
| 0
| -2.57148
| false
|
[
"halide"
] | null |
mp-27298
|
[
"Ca",
"Bi"
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
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20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
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83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | 84
| 2
|
[
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0,
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0.5,
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[
0,
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[
0.7045574188232422,
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0.2954425811767578,
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[
0.7045574188232422,
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[
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0.6728025674819946
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[
0.2954425811767578,
0.2954425811767578,
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]
] |
{
"a": 12.327856063842773,
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"c": 17.774036407470703,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Ca11Bi10
|
hard_negative
| false
| null | 0
| 0
| -0.945615
| true
|
[
"metallic"
] | null |
mp-2731
|
[
"Ti",
"Ga"
] |
[
22,
22,
31,
31,
31,
31,
31,
31
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 3.7608635425567627,
"b": 3.7608635425567627,
"c": 8.736873626708984,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
TiGa3
|
hard_negative
| false
| null | 0
| 0
| -0.374128
| true
|
[
"metallic"
] | null |
mp-27668
|
[
"Mg",
"Ga"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 28
| 2
|
[
[
0.7009435296058655,
0.7009435296058655,
0
],
[
0.2990565001964569,
0.7009435296058655,
0
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[
0.20094351470470428,
0.7990564703941345,
0.5
],
[
0.7990564703941345,
0.7990564703941345,
0.5
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[
0.20094351470470428,
0.20094351470470428,
0.5
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[
0.7990564703941345,
0.20094351470470428,
0.5
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[
0.7009435296058655,
0.2990565001964569,
0
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[
0.2990565001964569,
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0
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[
0.20240053534507751,
0.5,
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0.5,
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[
0.5,
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[
0.7975994944572449,
0.5,
0.682121992111206
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[
0.5,
0.5,
0.20578107237815857
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[
0,
0,
0.29421892762184143
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[
0,
0.7024005055427551,
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[
0.2975994646549225,
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0.817878007888794
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[
0.7024005055427551,
0,
0.817878007888794
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[
0,
0.2975994646549225,
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[
0.7024005055427551,
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[
0,
0.2975994646549225,
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[
0,
0.7024005055427551,
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[
0.2975994646549225,
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[
0,
0,
0.7057810425758362
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[
0.5,
0.5,
0.7942189574241638
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[
0.5,
0.20240053534507751,
0.31787803769111633
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[
0.7975994944572449,
0.5,
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[
0.20240053534507751,
0.5,
0.31787803769111633
],
[
0.5,
0.7975994944572449,
0.31787803769111633
]
] |
{
"a": 8.573739051818848,
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"c": 7.061705112457275,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Mg2Ga5
|
hard_negative
| false
| null | 0
| 0
| -0.115675
| true
|
[
"metallic"
] | null |
mp-2768
|
[
"As",
"Ba"
] |
[
56,
56,
56,
56,
56,
56,
56,
56,
33,
33,
33,
33
] | 12
| 2
|
[
[
0,
0,
0.3159320056438446
],
[
0.5,
0.5,
0.1840679943561554
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0.8159319758415222
],
[
0,
0,
0.6840680241584778
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0,
0.13224899768829346
],
[
0.5,
0.5,
0.36775100231170654
],
[
0.5,
0.5,
0.6322489976882935
],
[
0,
0,
0.8677510023117065
]
] |
{
"a": 5.1070380210876465,
"b": 5.1070380210876465,
"c": 18.057811737060547,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Ba2As
|
hard_negative
| false
| null | 0
| 0.069474
| -0.832399
| true
|
[
"metallic"
] | null |
mp-27731
|
[
"H",
"Hf"
] |
[
72,
72,
1,
1,
1,
1
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.75
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[
0.5,
0,
0.75
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
]
] |
{
"a": 3.461411476135254,
"b": 3.461411476135254,
"c": 4.289599418640137,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
HfH2
|
hard_negative
| false
| null | 0
| 0
| -0.54226
| true
|
[
"metallic"
] | null |
mp-2775
|
[
"Al",
"Sr"
] |
[
38,
38,
13,
13,
13,
13,
13,
13,
13,
13
] | 10
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
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[
0,
0,
0.38296014070510864
],
[
0.5,
0.5,
0.11703986674547195
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[
0,
0.5,
0.75
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[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.8829601407051086
],
[
0,
0,
0.6170398592948914
]
] |
{
"a": 4.444215774536133,
"b": 4.444215774536133,
"c": 11.210077285766602,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
SrAl4
|
hard_negative
| false
| null | 0
| 0
| -0.258511
| true
|
[
"metallic"
] | null |
mp-2839
|
[
"C",
"Ce"
] |
[
58,
58,
6,
6,
6,
6
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.6036962866783142
],
[
0.5,
0.5,
0.8963037133216858
],
[
0.5,
0.5,
0.1036963164806366
],
[
0,
0,
0.3963036835193634
]
] |
{
"a": 3.7663142681121826,
"b": 3.7663142681121826,
"c": 6.297791957855225,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
CeC2
|
hard_negative
| false
| null | 0
| 0.024669
| -0.289389
| true
|
[
"metallic"
] | null |
mp-28753
|
[
"I",
"Nd"
] |
[
60,
60,
53,
53,
53,
53
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.6295780539512634
],
[
0.5,
0.5,
0.8704219460487366
],
[
0.5,
0.5,
0.12957806885242462
],
[
0,
0,
0.3704219460487366
]
] |
{
"a": 3.8846800327301025,
"b": 3.8846800327301025,
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}
| 139
|
NdI2
|
hard_negative
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| -1.557796
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|
[
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mp-28919
|
[
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[
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| 139
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Hf3Te2
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hard_negative
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mp-29619
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| 139
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Sr2Bi
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hard_negative
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mp-29635
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PuGa
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hard_negative
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[
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mp-30009
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[
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KrF2
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mp-30064
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V16O3
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mp-30305
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0.5,
0.5,
0.6256620287895203
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
]
] |
{
"a": 12.929791450500488,
"b": 12.929791450500488,
"c": 18.519758224487305,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Sr11Bi10
|
hard_negative
| false
| null | 0
| 0
| -1.009788
| true
|
[
"metallic"
] | null |
mp-30339
|
[
"Ag",
"Er"
] |
[
68,
68,
47,
47,
47,
47
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.8309139609336853
],
[
0,
0,
0.6690860390663147
],
[
0,
0,
0.3309139311313629
],
[
0.5,
0.5,
0.1690860539674759
]
] |
{
"a": 3.6815733909606934,
"b": 3.6815733909606934,
"c": 9.110244750976562,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
ErAg2
|
hard_negative
| false
| null | 0
| 0
| -0.325917
| true
|
[
"metallic"
] | null |
mp-30358
|
[
"Ag",
"Tb"
] |
[
65,
65,
47,
47,
47,
47
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.3290960490703583
],
[
0.5,
0.5,
0.17090396583080292
],
[
0.5,
0.5,
0.8290960192680359
],
[
0,
0,
0.6709039807319641
]
] |
{
"a": 3.7223358154296875,
"b": 3.7223358154296875,
"c": 9.214227676391602,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
TbAg2
|
hard_negative
| false
| null | 0
| 0
| -0.313666
| true
|
[
"metallic"
] | null |
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