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-983388
|
[
"K",
"Hg"
] |
[
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
80,
80,
80,
80
] | 16
| 2
|
[
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 9.154376983642578,
"b": 9.154376983642578,
"c": 9.154376983642578,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
K3Hg
|
hard_negative
| false
| null | 0
| 0.111822
| -0.018773
| true
|
[
"metallic"
] | null |
mp-983412
|
[
"Ga",
"Au"
] |
[
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
79,
79,
79,
79
] | 16
| 2
|
[
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 6.672085762023926,
"b": 6.672085762023926,
"c": 6.672085762023926,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Ga3Au
|
hard_negative
| false
| null | 0
| 0.145581
| -0.029266
| true
|
[
"metallic"
] | null |
mp-983446
|
[
"Rb",
"Pm"
] |
[
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
61,
61,
61,
61
] | 16
| 2
|
[
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 10.269548416137695,
"b": 10.269548416137695,
"c": 10.269548416137695,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Rb3Pm
|
hard_negative
| false
| null | 0
| 0.623757
| 0.623757
| true
|
[
"metallic"
] | null |
mp-984707
|
[
"Er",
"Ta"
] |
[
68,
68,
68,
68,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73
] | 16
| 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,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
]
] |
{
"a": 6.859054088592529,
"b": 6.859054088592529,
"c": 6.859054088592529,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
ErTa3
|
hard_negative
| false
| null | 0
| 0.363167
| 0.363167
| true
|
[
"metallic"
] | null |
mp-984785
|
[
"Mg",
"Ac"
] |
[
89,
89,
89,
89,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
]
] |
{
"a": 7.699301242828369,
"b": 7.699301242828369,
"c": 7.699301242828369,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
AcMg3
|
hard_negative
| false
| null | 0
| 0.010295
| -0.031548
| true
|
[
"metallic"
] | null |
mp-985283
|
[
"Ge",
"Ag"
] |
[
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
32,
32,
32,
32
] | 16
| 2
|
[
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 6.633584022521973,
"b": 6.633584022521973,
"c": 6.633584022521973,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Ag3Ge
|
hard_negative
| false
| null | 0
| 0.100198
| 0.100198
| true
|
[
"metallic"
] | null |
mp-985806
|
[
"Al",
"Cu"
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
29,
29,
29,
29
] | 12
| 2
|
[
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.729170322418213,
"b": 5.729170322418213,
"c": 5.729170322418213,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Al2Cu
|
hard_negative
| false
| null | 0
| 0
| -0.212657
| true
|
[
"metallic"
] | null |
mp-988940
|
[
"Al",
"As"
] |
[
13,
13,
13,
13,
33,
33,
33,
33
] | 8
| 2
|
[
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.29691219329834,
"b": 5.29691219329834,
"c": 5.29691219329834,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
AlAs
|
hard_negative
| false
| null | 0
| 0.276414
| -0.350629
| true
|
[
"metallic"
] | null |
mp-9935
|
[
"Ge",
"Sb"
] |
[
32,
32,
32,
32,
51,
51,
51,
51
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 5.826968193054199,
"b": 5.826968193054199,
"c": 5.826968193054199,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
GeSb
|
hard_negative
| false
| null | 0
| 0.049425
| 0.049425
| true
|
[
"metallic"
] | null |
mp-994
|
[
"P",
"Y"
] |
[
39,
39,
39,
39,
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,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.681413173675537,
"b": 5.681413173675537,
"c": 5.681413173675537,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
YP
|
hard_negative
| false
| null | 0
| 0
| -1.857153
| true
|
[
"metallic"
] | null |
mp-997616
|
[
"C",
"Ba"
] |
[
56,
56,
56,
56,
6,
6,
6,
6
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 6.017233848571777,
"b": 6.017233848571777,
"c": 6.017233848571777,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
BaC
|
hard_negative
| false
| null | 0
| 1.442161
| 1.394466
| true
|
[
"metallic"
] | null |
mp-998893
|
[
"C",
"Y"
] |
[
39,
39,
39,
39,
6,
6,
6,
6
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 5.09375,
"b": 5.09375,
"c": 5.09375,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
YC
|
hard_negative
| false
| null | 0
| 0.360595
| 0.066884
| true
|
[
"metallic"
] | null |
mp-998979
|
[
"Ti",
"In"
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
49,
49,
49,
49
] | 16
| 2
|
[
[
0.25,
0.25,
0.75
],
[
0,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 6.642116069793701,
"b": 6.642116069793701,
"c": 6.642116069793701,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Ti3In
|
hard_negative
| false
| null | 0
| 0.095227
| -0.029838
| true
|
[
"metallic"
] | null |
mp-998982
|
[
"Ti",
"Sn"
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
50,
50,
50,
50
] | 16
| 2
|
[
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.5,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 6.610400199890137,
"b": 6.610400199890137,
"c": 6.610400199890137,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Ti3Sn
|
hard_negative
| false
| null | 0
| 0.105507
| -0.213547
| true
|
[
"metallic"
] | null |
mp-998986
|
[
"Si",
"Ti"
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
14,
14,
14,
14
] | 16
| 2
|
[
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.5,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 6.288712024688721,
"b": 6.288712024688721,
"c": 6.288712024688721,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Ti3Si
|
hard_negative
| false
| null | 0
| 0.193993
| -0.33236
| true
|
[
"metallic"
] | null |
mp-998987
|
[
"Ti",
"Ge"
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
32,
32,
32,
32
] | 16
| 2
|
[
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.5,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 6.353126049041748,
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"c": 6.353126049041748,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Ti3Ge
|
hard_negative
| false
| null | 0
| 0.192273
| -0.302297
| true
|
[
"metallic"
] | null |
mp-998988
|
[
"Ti",
"Ga"
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
31,
31,
31,
31
] | 16
| 2
|
[
[
0.25,
0.25,
0.75
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[
0,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.75,
0.25
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[
0,
0.5,
0.5
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[
0.25,
0.25,
0.25
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[
0.75,
0.25,
0.25
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[
0.5,
0,
0.5
],
[
0.75,
0.75,
0.25
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[
0.75,
0.75,
0.75
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[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 6.39548397064209,
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"c": 6.39548397064209,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Ti3Ga
|
hard_negative
| false
| null | 0
| 0.129259
| -0.192126
| true
|
[
"metallic"
] | null |
mp-999027
|
[
"Al",
"Ti"
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
13,
13,
13,
13
] | 16
| 2
|
[
[
0.25,
0.25,
0.75
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[
0.25,
0.75,
0.75
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[
0,
0,
0
],
[
0.25,
0.75,
0.25
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[
0.25,
0.25,
0.25
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[
0,
0.5,
0.5
],
[
0.75,
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0.25
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[
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0.25
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[
0.5,
0,
0.5
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[
0.75,
0.75,
0.75
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[
0.75,
0.25,
0.75
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[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 6.46356201171875,
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"c": 6.46356201171875,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Ti3Al
|
hard_negative
| false
| null | 0
| 0.118683
| -0.178537
| true
|
[
"metallic"
] | null |
mp-999123
|
[
"H",
"Tb"
] |
[
65,
65,
65,
65,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16
| 2
|
[
[
0,
0,
0
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[
0,
0.5,
0.5
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[
0.5,
0,
0.5
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[
0.5,
0.5,
0
],
[
0,
0,
0.5
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[
0.75,
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0.75
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[
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[
0,
0.5,
0
],
[
0.75,
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0.25
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[
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0.75,
0.25
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[
0.5,
0,
0
],
[
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0.75,
0.25
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[
0.25,
0.25,
0.25
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[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
]
] |
{
"a": 5.174681663513184,
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"c": 5.174681663513184,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
TbH3
|
hard_negative
| false
| null | 0
| 0.077877
| -0.644355
| true
|
[
"metallic"
] | null |
mp-999296
|
[
"N",
"Pd"
] |
[
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
7,
7,
7,
7
] | 16
| 2
|
[
[
0.5,
0,
0
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[
0.25,
0.25,
0.75
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[
0.25,
0.75,
0.75
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[
0.5,
0.5,
0.5
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[
0.25,
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0.25
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[
0.25,
0.25,
0.25
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[
0,
0,
0.5
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[
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0.25
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[
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0.25
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[
0,
0.5,
0
],
[
0.75,
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0.75
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[
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0.25,
0.75
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[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 6.042774200439453,
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"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Pd3N
|
hard_negative
| false
| null | 0
| 1.022488
| 1.022488
| true
|
[
"metallic"
] | null |
mp-999378
|
[
"Ni",
"Nb"
] |
[
41,
41,
41,
41,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 16
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
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[
0.5,
0,
0.5
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[
0.5,
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0
],
[
0.5,
0,
0
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[
0.25,
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0.75
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[
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0.75
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[
0.5,
0.5,
0.5
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[
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0.25
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[
0.25,
0.25,
0.25
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[
0,
0,
0.5
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[
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0.25
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[
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0.25
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[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 5.858796119689941,
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"c": 5.858796119689941,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
NbNi3
|
hard_negative
| false
| null | 0
| 0.171761
| -0.120857
| true
|
[
"metallic"
] | null |
mp-999389
|
[
"Fe",
"Nb"
] |
[
41,
41,
41,
41,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
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[
0.5,
0,
0.5
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[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.75
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[
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0.75
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[
0,
0,
0.5
],
[
0.75,
0.25,
0.25
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[
0.75,
0.75,
0.25
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[
0,
0.5,
0
],
[
0.25,
0.75,
0.25
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[
0.25,
0.25,
0.25
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[
0.5,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.952245712280273,
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"c": 5.952245712280273,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
NbFe3
|
hard_negative
| false
| null | 0
| 0.052543
| -0.048552
| true
|
[
"metallic"
] | null |
mp-999390
|
[
"Cr",
"Nb"
] |
[
41,
41,
41,
41,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24
] | 16
| 2
|
[
[
0,
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0
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[
0,
0.5,
0.5
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[
0.5,
0,
0.5
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[
0.5,
0.5,
0
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[
0.25,
0.25,
0.75
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[
0.25,
0.75,
0.75
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[
0.5,
0,
0
],
[
0.25,
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0.25
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[
0.25,
0.25,
0.25
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[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
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[
0.75,
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0.25
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[
0,
0,
0.5
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[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0,
0.5,
0
]
] |
{
"a": 5.964293956756592,
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"c": 5.964293956756592,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
NbCr3
|
hard_negative
| false
| null | 0
| 0.122229
| 0.122229
| true
|
[
"metallic"
] | null |
mp-999395
|
[
"Fe",
"Nb"
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
26,
26,
26,
26
] | 16
| 2
|
[
[
0.5,
0,
0
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[
0.25,
0.25,
0.75
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[
0.25,
0.75,
0.75
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[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.25
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[
0.25,
0.25,
0.25
],
[
0,
0,
0.5
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[
0.75,
0.25,
0.25
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[
0.75,
0.75,
0.25
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[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
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[
0.75,
0.25,
0.75
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[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 6.379342079162598,
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"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Nb3Fe
|
hard_negative
| false
| null | 0
| 0.084837
| 0.030735
| true
|
[
"metallic"
] | null |
mp-999396
|
[
"Ni",
"Nb"
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
28,
28,
28,
28
] | 16
| 2
|
[
[
0.5,
0,
0
],
[
0.25,
0.25,
0.75
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[
0.25,
0.75,
0.75
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[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.25
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[
0.25,
0.25,
0.25
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[
0,
0,
0.5
],
[
0.75,
0.25,
0.25
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[
0.75,
0.75,
0.25
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[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
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[
0.75,
0.25,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 6.410783767700195,
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"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Nb3Ni
|
hard_negative
| false
| null | 0
| 0.144458
| 0.032776
| true
|
[
"metallic"
] | null |
mp-999439
|
[
"Cr",
"Nb"
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
24,
24,
24,
24
] | 16
| 2
|
[
[
0.25,
0.25,
0.75
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[
0.25,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
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[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
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[
0.75,
0.25,
0.75
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[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
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"alpha": 90,
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}
| 225
|
Nb3Cr
|
hard_negative
| false
| null | 0
| 0.109811
| 0.109811
| true
|
[
"metallic"
] | null |
mp-999473
|
[
"N",
"Zn"
] |
[
30,
30,
30,
30,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
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[
0.5,
0,
0.5
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[
0.5,
0.5,
0
],
[
0,
0,
0.5
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[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.2604451179504395,
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"c": 4.2604451179504395,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
ZnN
|
hard_negative
| false
| null | 0
| 0.588697
| 0.552928
| true
|
[
"metallic"
] | null |
mp-999495
|
[
"N",
"Na"
] |
[
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
7,
7,
7,
7
] | 16
| 2
|
[
[
0,
0,
0.5
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[
0.25,
0.25,
0.75
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[
0.25,
0.75,
0.75
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[
0,
0.5,
0
],
[
0.25,
0.75,
0.25
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[
0.25,
0.25,
0.25
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[
0.5,
0,
0
],
[
0.75,
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0.25
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[
0.75,
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0.25
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[
0.5,
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0.5
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[
0.75,
0.75,
0.75
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[
0.75,
0.25,
0.75
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[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 6.2931599617004395,
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"c": 6.2931599617004395,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Na3N
|
hard_negative
| false
| null | 0
| 0.418723
| 0.363068
| true
|
[
"metallic"
] | null |
mp-999550
|
[
"Mn",
"Ga"
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
31,
31,
31,
31
] | 16
| 2
|
[
[
0.25,
0.25,
0.75
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[
0.25,
0.75,
0.75
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[
0.5,
0,
0
],
[
0.25,
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0.25
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[
0.25,
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0.25
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[
0.5,
0.5,
0.5
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[
0.75,
0.25,
0.25
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[
0.75,
0.75,
0.25
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[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
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[
0.75,
0.25,
0.75
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[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.75995397567749,
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"c": 5.75995397567749,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Mn3Ga
|
hard_negative
| false
| null | 0
| 0.086223
| -0.050097
| true
|
[
"metallic"
] | null |
mp-1040
|
[
"Rb",
"Cd"
] |
[
37,
37,
37,
37,
37,
37,
37,
37,
48,
48,
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| 226
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UBe13
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hard_negative
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mp-1193090
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LiZn13
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| 226
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| 226
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ThBe13
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hard_negative
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[
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mp-1713
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[
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| 226
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BaCu13
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hard_negative
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mp-669703
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InI4
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mp-779582
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| 226
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Rb19O3
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hard_negative
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mp-784
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| 226
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KZn13
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hard_negative
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mp-855
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| 226
|
MgBe13
|
hard_negative
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| 0.000521
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mp-950
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[
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ScBe13
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mp-973809
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| 226
|
LuBe13
|
hard_negative
| false
| null | 0
| 0
| -0.18111
| true
|
[
"metallic"
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mp-1001831
|
[
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| 227
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LiB
|
general_inorganic
| true
| 8
| 1.7265
| 0.379533
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[
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mp-1014373
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[
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| 227
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CrN2
|
hard_negative
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[
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mp-1014379
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| 227
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Cr3N4
|
hard_negative
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mp-1016076
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| 227
|
CrN2
|
general_inorganic
| false
| null | 0.3743
| 0.540525
| 0.041067
| false
| null | null |
mp-1019
|
[
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0.375
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[
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0.125
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[
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0.625,
0.375
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[
0.625,
0.625,
0.125
],
[
0.125,
0.875,
0.875
]
] |
{
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"alpha": 90,
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"gamma": 90
}
| 227
|
YNi2
|
hard_negative
| false
| null | 0
| 0.005394
| -0.403159
| true
|
[
"metallic"
] | null |
mp-10195
|
[
"S",
"Lu"
] |
[
71,
71,
71,
71,
71,
71,
71,
71,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24
| 2
|
[
[
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0.25
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[
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0.5
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[
0.25,
0.25,
0.75
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[
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[
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[
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[
0.625,
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[
0.125,
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0.375
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] |
{
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"alpha": 90,
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"gamma": 90
}
| 227
|
LuS2
|
hard_negative
| false
| null | 0
| 1.692875
| -0.268828
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1036
|
[
"Ru",
"Np"
] |
[
93,
93,
93,
93,
93,
93,
93,
93,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44
] | 24
| 2
|
[
[
0.5,
0,
0.5
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[
0.25,
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0.25
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[
0.5,
0.5,
0
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0.75
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[
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0
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[
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0.75
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[
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0.5,
0.5
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[
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0.25
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[
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0.125
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[
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[
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0.375
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[
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0.125
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[
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0.625
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[
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0.875
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[
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[
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[
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0.625
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[
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0.875
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[
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[
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0.125
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[
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0.375
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[
0.875,
0.125,
0.375
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[
0.875,
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0.125
]
] |
{
"a": 7.397255897521973,
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"alpha": 90,
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}
| 227
|
NpRu2
|
hard_negative
| false
| null | 0
| 0.161579
| 0.161579
| true
|
[
"metallic"
] | null |
mp-1038
|
[
"Mg",
"Cu"
] |
[
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12,
12,
12,
12,
12,
12,
12,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 24
| 2
|
[
[
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0,
0.5
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[
0.25,
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0.75
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[
0.5,
0.5,
0
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[
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0.25
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[
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0
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[
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[
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0.5
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[
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[
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[
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[
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[
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[
0.625,
0.375,
0.375
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[
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{
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}
| 227
|
MgCu2
|
hard_negative
| false
| null | 0
| 0
| -0.124089
| true
|
[
"metallic"
] | null |
mp-1043
|
[
"V",
"Hf"
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[
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72,
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72,
72,
72,
72,
72,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23
] | 24
| 2
|
[
[
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0
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[
0.75,
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0.75
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[
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0,
0.5
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[
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[
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[
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[
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[
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[
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[
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[
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0.875
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[
0.375,
0.625,
0.875
],
[
0.875,
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{
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"alpha": 90,
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}
| 227
|
HfV2
|
hard_negative
| false
| null | 0
| 0.063837
| 0.063837
| true
|
[
"metallic"
] | null |
mp-1050
|
[
"S",
"Ni"
] |
[
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28,
28,
28,
28,
28,
28,
28,
28,
28,
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28,
28,
28,
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28,
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28,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 56
| 2
|
[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
0.8667736053466797,
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] |
{
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"alpha": 90,
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}
| 227
|
Ni3S4
|
hard_negative
| false
| null | 0
| 0
| -0.658521
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1052
|
[
"Na",
"Au"
] |
[
11,
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11,
11,
11,
11,
11,
11,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 24
| 2
|
[
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[
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0
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[
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[
0.625,
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[
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] |
{
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"alpha": 90,
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}
| 227
|
NaAu2
|
hard_negative
| false
| null | 0
| 0
| -0.405351
| true
|
[
"metallic"
] | null |
mp-1061
|
[
"Pr",
"Pt"
] |
[
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59,
59,
59,
59,
59,
59,
59,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 24
| 2
|
[
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0.75
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[
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0
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[
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[
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[
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0
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
0.625,
0.375,
0.875
],
[
0.125,
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]
] |
{
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"alpha": 90,
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"gamma": 90
}
| 227
|
PrPt2
|
hard_negative
| false
| null | 0
| 0
| -1.017724
| true
|
[
"metallic"
] | null |
mp-10629
|
[
"S",
"Tb"
] |
[
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65,
65,
65,
65,
65,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24
| 2
|
[
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0.25
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[
0.5,
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0.5
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[
0.25,
0.75,
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[
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[
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0
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[
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[
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[
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[
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[
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[
0.625,
0.125,
0.125
],
[
0.625,
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0.375
]
] |
{
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}
| 227
|
TbS2
|
hard_negative
| false
| null | 0
| 1.653758
| -0.34314
| true
|
[
"sulfide",
"metallic"
] | null |
mp-10633
|
[
"S",
"Tm"
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[
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24
| 2
|
[
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| 227
|
TmS2
|
hard_negative
| false
| null | 0
| 1.706532
| -0.277682
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1063660
|
[
"Al",
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[
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55,
55,
55,
55,
55,
13,
13,
13,
13,
13,
13,
13,
13
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|
[
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}
| 227
|
CsAl
|
hard_negative
| false
| null | 0
| 0.508565
| 0.508565
| true
|
[
"metallic"
] | null |
mp-1067
|
[
"Li",
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[
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13,
13,
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13,
13,
13,
13,
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|
[
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| 227
|
LiAl
|
hard_negative
| true
| 8
| 0
| 0
| -0.208479
| true
|
[
"li",
"metallic"
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mp-1067260
|
[
"Ca",
"W"
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[
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20,
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20,
74,
74,
74,
74,
74,
74,
74,
74
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|
[
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}
| 227
|
CaW
|
hard_negative
| false
| null | 0
| 0.947781
| 0.947781
| true
|
[
"metallic"
] | null |
mp-1071283
|
[
"Fe",
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[
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26,
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26,
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26
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|
[
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| 227
|
Nb2Fe
|
hard_negative
| false
| null | 0
| 0.681493
| 0.609357
| true
|
[
"metallic"
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mp-1072076
|
[
"Fe",
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[
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28,
28,
28,
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28,
28,
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28,
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28,
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28
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|
[
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{
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| 227
|
FeNi2
|
hard_negative
| false
| null | 0
| 0.185844
| 0.103597
| true
|
[
"metallic"
] | null |
mp-10721
|
[
"C",
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[
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6,
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| 2
|
[
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| 227
|
Ti2C
|
hard_negative
| false
| null | 0
| 0
| -0.726292
| true
|
[
"metallic"
] | null |
mp-1072382
|
[
"Zn",
"Y"
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| 2
|
[
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[
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] |
{
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}
| 227
|
YZn2
|
hard_negative
| false
| null | 0
| 0.022645
| -0.373658
| true
|
[
"metallic"
] | null |
mp-1076939
|
[
"Mn",
"Gd"
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25,
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25,
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25,
25,
25
] | 24
| 2
|
[
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[
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] |
{
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}
| 227
|
GdMn2
|
hard_negative
| false
| null | 0
| 0.218314
| 0.218314
| true
|
[
"metallic"
] | null |
mp-1077016
|
[
"Mg",
"In"
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[
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49,
49,
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49,
49,
49,
49,
49,
49
] | 24
| 2
|
[
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0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.625,
0.875,
0.375
],
[
0.375,
0.125,
0.375
],
[
0.875,
0.875,
0.125
],
[
0.125,
0.125,
0.125
],
[
0.625,
0.375,
0.875
],
[
0.375,
0.625,
0.875
],
[
0.875,
0.375,
0.625
],
[
0.125,
0.625,
0.625
],
[
0.125,
0.875,
0.875
],
[
0.875,
0.125,
0.875
],
[
0.375,
0.875,
0.625
],
[
0.625,
0.125,
0.625
],
[
0.125,
0.375,
0.375
],
[
0.875,
0.625,
0.375
],
[
0.375,
0.375,
0.125
],
[
0.625,
0.625,
0.125
]
] |
{
"a": 8.673735618591309,
"b": 8.673735618591309,
"c": 8.673735618591309,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
MgIn2
|
hard_negative
| false
| null | 0
| 0.189787
| 0.139112
| true
|
[
"metallic"
] | null |
mp-1077072
|
[
"S",
"Gd"
] |
[
64,
64,
64,
64,
64,
64,
64,
64,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24
| 2
|
[
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.875,
0.875,
0.125
],
[
0.375,
0.125,
0.375
],
[
0.625,
0.875,
0.375
],
[
0.125,
0.125,
0.125
],
[
0.875,
0.375,
0.625
],
[
0.375,
0.625,
0.875
],
[
0.625,
0.375,
0.875
],
[
0.125,
0.625,
0.625
],
[
0.375,
0.875,
0.625
],
[
0.875,
0.125,
0.875
],
[
0.125,
0.875,
0.875
],
[
0.625,
0.125,
0.625
],
[
0.375,
0.375,
0.125
],
[
0.875,
0.625,
0.375
],
[
0.125,
0.375,
0.375
],
[
0.625,
0.625,
0.125
]
] |
{
"a": 7.81088399887085,
"b": 7.81088399887085,
"c": 7.81088399887085,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
GdS2
|
hard_negative
| false
| null | 0
| 1.542419
| -0.424984
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1077077
|
[
"Cr",
"Ni"
] |
[
24,
24,
24,
24,
24,
24,
24,
24,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 24
| 2
|
[
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.875,
0.875,
0.125
],
[
0.375,
0.125,
0.375
],
[
0.625,
0.875,
0.375
],
[
0.125,
0.125,
0.125
],
[
0.875,
0.375,
0.625
],
[
0.375,
0.625,
0.875
],
[
0.625,
0.375,
0.875
],
[
0.125,
0.625,
0.625
],
[
0.375,
0.875,
0.625
],
[
0.875,
0.125,
0.875
],
[
0.125,
0.875,
0.875
],
[
0.625,
0.125,
0.625
],
[
0.375,
0.375,
0.125
],
[
0.875,
0.625,
0.375
],
[
0.125,
0.375,
0.375
],
[
0.625,
0.625,
0.125
]
] |
{
"a": 6.631418228149414,
"b": 6.631418228149414,
"c": 6.631418228149414,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
CrNi2
|
hard_negative
| false
| null | 0
| 0.208677
| 0.208677
| true
|
[
"metallic"
] | null |
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