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-1077241
|
[
"Cu",
"Y"
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 24
| 2
|
[
[
0.5,
0,
0.5
],
[
0.25,
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0.25
],
[
0.5,
0.5,
0
],
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0.75
],
[
0,
0,
0
],
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[
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0.5
],
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0.25
],
[
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0.375
],
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0.375
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[
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[
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0.125
],
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0.875
],
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0.875
],
[
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0.375,
0.625
],
[
0.125,
0.125,
0.625
],
[
0.625,
0.875,
0.875
],
[
0.875,
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0.875
],
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0.875,
0.875,
0.625
],
[
0.625,
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0.625
],
[
0.625,
0.375,
0.375
],
[
0.875,
0.125,
0.375
],
[
0.875,
0.375,
0.125
],
[
0.625,
0.125,
0.125
]
] |
{
"a": 7.461190223693848,
"b": 7.461190223693848,
"c": 7.461190223693848,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
YCu2
|
hard_negative
| false
| null | 0
| 0.106105
| -0.140405
| true
|
[
"metallic"
] | null |
mp-1077252
|
[
"Cr",
"Ni"
] |
[
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
28,
28,
28,
28,
28,
28,
28,
28
] | 24
| 2
|
[
[
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
],
[
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0.875
],
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0.625,
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0.875
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0.875
],
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0.625,
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0.625
],
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0.375,
0.375,
0.125
],
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0.625,
0.375
],
[
0.125,
0.375,
0.375
],
[
0.625,
0.625,
0.125
],
[
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
]
] |
{
"a": 6.563015937805176,
"b": 6.563015937805176,
"c": 6.563015937805176,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Cr2Ni
|
hard_negative
| false
| null | 0
| 0.278758
| 0.278758
| true
|
[
"metallic"
] | null |
mp-1077258
|
[
"Cr",
"Nb"
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
24,
24,
24,
24,
24,
24,
24,
24
] | 24
| 2
|
[
[
0.875,
0.875,
0.125
],
[
0.375,
0.125,
0.375
],
[
0.625,
0.875,
0.375
],
[
0.125,
0.125,
0.125
],
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0.625
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],
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0.625
],
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0.875
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0.875
],
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0.625
],
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0.125
],
[
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0.375
],
[
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0.375
],
[
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0.125
],
[
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0.25
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[
0,
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0,
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0
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[
0.75,
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0.75
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 7.634702205657959,
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"c": 7.634702205657959,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Nb2Cr
|
hard_negative
| false
| null | 0
| 0.6661
| 0.6661
| true
|
[
"metallic"
] | null |
mp-1077346
|
[
"N",
"Hg"
] |
[
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
7,
7,
7,
7,
7,
7,
7,
7
] | 24
| 2
|
[
[
0.375,
0.875,
0.125
],
[
0.375,
0.625,
0.375
],
[
0.125,
0.875,
0.375
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0.125
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0.625
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0.875
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0.625
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0.625
],
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0.875
],
[
0.625,
0.875,
0.875
],
[
0.625,
0.625,
0.625
],
[
0.875,
0.375,
0.125
],
[
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0.125,
0.375
],
[
0.625,
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0.375
],
[
0.625,
0.125,
0.125
],
[
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
]
] |
{
"a": 10.293521881103516,
"b": 10.293521881103516,
"c": 10.293521881103516,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Hg2N
|
hard_negative
| false
| null | 0
| 0.723519
| 0.723519
| true
|
[
"metallic"
] | null |
mp-1077399
|
[
"Na",
"As"
] |
[
11,
11,
11,
11,
11,
11,
11,
11,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 24
| 2
|
[
[
0.5,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0.75,
0.25,
0.75
],
[
0,
0.5,
0.5
],
[
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0.25
],
[
0.125,
0.875,
0.375
],
[
0.375,
0.625,
0.375
],
[
0.375,
0.875,
0.125
],
[
0.125,
0.625,
0.125
],
[
0.125,
0.375,
0.875
],
[
0.375,
0.125,
0.875
],
[
0.375,
0.375,
0.625
],
[
0.125,
0.125,
0.625
],
[
0.625,
0.875,
0.875
],
[
0.875,
0.625,
0.875
],
[
0.875,
0.875,
0.625
],
[
0.625,
0.625,
0.625
],
[
0.625,
0.375,
0.375
],
[
0.875,
0.125,
0.375
],
[
0.875,
0.375,
0.125
],
[
0.625,
0.125,
0.125
]
] |
{
"a": 8.154084205627441,
"b": 8.154084205627441,
"c": 8.154084205627441,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
NaAs2
|
hard_negative
| false
| null | 0
| 0.225902
| -0.158377
| true
|
[
"metallic"
] | null |
mp-1077429
|
[
"Ni",
"Nb"
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
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,
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0.125
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[
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0.375
],
[
0.625,
0.875,
0.375
],
[
0.125,
0.125,
0.125
],
[
0.875,
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0.625
],
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0.875
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[
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[
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0.625
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[
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0.875
],
[
0.625,
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0.625
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[
0.375,
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0.125
],
[
0.875,
0.625,
0.375
],
[
0.125,
0.375,
0.375
],
[
0.625,
0.625,
0.125
]
] |
{
"a": 6.7779459953308105,
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"c": 6.7779459953308105,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
NbNi2
|
hard_negative
| false
| null | 0
| 0.087642
| -0.180007
| true
|
[
"metallic"
] | null |
mp-1077706
|
[
"Cr",
"Co"
] |
[
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27
] | 24
| 2
|
[
[
0.875,
0.875,
0.125
],
[
0.375,
0.125,
0.375
],
[
0.625,
0.875,
0.375
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[
0.125,
0.125,
0.125
],
[
0.875,
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0.625
],
[
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0.875
],
[
0.625,
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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
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[
0.375,
0.375,
0.125
],
[
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0.375
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[
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0.375
],
[
0.625,
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0.125
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[
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
]
] |
{
"a": 6.5381760597229,
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"c": 6.5381760597229,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Cr2Co
|
hard_negative
| false
| null | 0
| 0.287943
| 0.287943
| true
|
[
"metallic"
] | null |
mp-1077708
|
[
"Cr",
"Fe"
] |
[
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
26,
26,
26,
26,
26,
26,
26,
26
] | 24
| 2
|
[
[
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,
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0.875
],
[
0.125,
0.625,
0.625
],
[
0.375,
0.875,
0.625
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[
0.875,
0.125,
0.875
],
[
0.125,
0.875,
0.875
],
[
0.625,
0.125,
0.625
],
[
0.375,
0.375,
0.125
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[
0.875,
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0.375
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[
0.125,
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0.375
],
[
0.625,
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0.125
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[
0.25,
0.75,
0.25
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[
0,
0,
0.5
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[
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
]
] |
{
"a": 6.585475921630859,
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"c": 6.585475921630859,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Cr2Fe
|
hard_negative
| false
| null | 0
| 0.289243
| 0.289243
| true
|
[
"metallic"
] | null |
mp-1077745
|
[
"Fe",
"Ni"
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
28,
28,
28,
28,
28,
28,
28,
28
] | 24
| 2
|
[
[
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0.125
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[
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0.125,
0.375
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[
0.625,
0.875,
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[
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0.125
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0.625
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[
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[
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0.875
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[
0.125,
0.625,
0.625
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[
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0.625
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[
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0.875
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[
0.125,
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0.875
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[
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[
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[
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[
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0.75
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[
0,
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0
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[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 6.528285980224609,
"b": 6.528285980224609,
"c": 6.528285980224609,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Fe2Ni
|
hard_negative
| false
| null | 0
| 0.223376
| 0.17856
| true
|
[
"metallic"
] | null |
mp-1077790
|
[
"Fe",
"Nb"
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 24
| 2
|
[
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0.75,
0.75,
0.25
],
[
0,
0,
0
],
[
0.75,
0.25,
0.75
],
[
0,
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0.5
],
[
0.25,
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0.75
],
[
0.5,
0,
0.5
],
[
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0.25,
0.25
],
[
0.5,
0.5,
0
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[
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0.125
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0.875
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[
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[
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mp-1106356
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| 227
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AlH3
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mp-1112
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CeCo2
|
hard_negative
| false
| null | 0
| 0
| -0.234195
| true
|
[
"metallic"
] | null |
mp-1120781
|
[
"Ni",
"Se"
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[
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|
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{
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| 227
|
Ni3Se4
|
hard_negative
| false
| null | 0
| 0
| -0.359328
| true
|
[
"metallic"
] | null |
mp-1127
|
[
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78,
78,
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78,
78,
78,
78,
78,
78,
78,
78
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|
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{
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}
| 227
|
SmPt2
|
hard_negative
| false
| null | 0
| 0
| -1.066644
| true
|
[
"metallic"
] | null |
mp-11310
|
[
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28
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| 2
|
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[
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[
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] |
{
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"alpha": 90,
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}
| 227
|
CdNi
|
hard_negative
| false
| null | 0
| 0.396051
| 0.395943
| true
|
[
"metallic"
] | null |
mp-11383
|
[
"Fe",
"Np"
] |
[
93,
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93,
93,
93,
93,
93,
93,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 24
| 2
|
[
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0.25
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[
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[
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[
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] |
{
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"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
NpFe2
|
hard_negative
| false
| null | 0
| 0.121982
| 0.121982
| true
|
[
"metallic"
] | null |
mp-1147622
|
[
"S",
"In"
] |
[
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49,
49,
49,
49,
49,
49,
49,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24
| 2
|
[
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] |
{
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InS2
|
hard_negative
| false
| null | 0
| 0.868656
| 0.24903
| true
|
[
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mp-11535
|
[
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| 227
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NpOs2
|
hard_negative
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[
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mp-11556
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PuRu2
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hard_negative
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mp-11644
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Li2Ca
|
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mp-1178760
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W2O7
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[
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mp-1180295
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{
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}
| 227
|
Na3Si17
|
hard_negative
| false
| null | 0
| 0.022249
| 0.00144
| true
|
[
"metallic"
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mp-1181903
|
[
"O",
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[
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8,
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8,
8,
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{
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}
| 227
|
CaO
|
hard_negative
| false
| null | 0
| 2.728132
| -0.577887
| true
|
[
"oxide",
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] | null |
mp-1183430
|
[
"Mg",
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[
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12,
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| 2
|
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[
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{
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}
| 227
|
CaMg2
|
hard_negative
| false
| null | 0
| 0
| -0.117498
| true
|
[
"metallic"
] | null |
mp-1183802
|
[
"Mg",
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[
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
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] | 24
| 2
|
[
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[
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] |
{
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}
| 227
|
DyMg2
|
hard_negative
| false
| null | 0
| 0.013089
| -0.039202
| true
|
[
"metallic"
] | null |
mp-1184269
|
[
"Mg",
"Er"
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[
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 24
| 2
|
[
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[
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{
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}
| 227
|
ErMg2
|
hard_negative
| false
| null | 0
| 0.004528
| -0.034803
| true
|
[
"metallic"
] | null |
mp-1184321
|
[
"Mg",
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[
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
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] | 24
| 2
|
[
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[
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{
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}
| 227
|
EuMg2
|
hard_negative
| false
| null | 0
| 0.00159
| -0.084303
| true
|
[
"metallic"
] | null |
mp-1184860
|
[
"Mg",
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[
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 24
| 2
|
[
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| 227
|
HoMg2
|
hard_negative
| false
| null | 0
| 0.009147
| -0.033608
| true
|
[
"metallic"
] | null |
mp-1185705
|
[
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| 227
|
MgNi2
|
hard_negative
| false
| null | 0
| 0.00417
| -0.206313
| true
|
[
"metallic"
] | null |
mp-1186620
|
[
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| 227
|
PmMg2
|
hard_negative
| false
| null | 0
| 0.020011
| -0.074099
| true
|
[
"metallic"
] | null |
mp-1187
|
[
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[
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| 227
|
ThIr2
|
hard_negative
| false
| null | 0
| 0
| -0.890238
| true
|
[
"metallic"
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mp-1187198
|
[
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| 227
|
SrMg2
|
hard_negative
| false
| null | 0
| 0.006025
| -0.084136
| true
|
[
"metallic"
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mp-1187676
|
[
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|
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| 227
|
TmMg2
|
hard_negative
| false
| null | 0
| 0
| -0.063339
| true
|
[
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mp-1187860
|
[
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| 227
|
YMg2
|
hard_negative
| false
| null | 0
| 0.008699
| -0.054425
| true
|
[
"metallic"
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mp-1188267
|
[
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|
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mp-1191960
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| 227
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mp-1192157
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Hf2Mn
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hard_negative
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mp-1192216
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mp-1207489
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mp-1207597
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mp-1207604
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| 227
|
Yb4Pt
|
hard_negative
| false
| null | 0
| 0.525532
| -0.105737
| true
|
[
"metallic"
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mp-1207616
|
[
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| 227
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Yb4Rh
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hard_negative
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mp-1207631
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| 227
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Yb4Co
|
hard_negative
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mp-1207762
|
[
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| 227
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Y4Pt
|
hard_negative
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[
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mp-1207772
|
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| 227
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Yb4Ni
|
hard_negative
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[
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mp-1207778
|
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| 227
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Tm4Ir
|
hard_negative
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mp-1208015
|
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| 227
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Tm4Al
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hard_negative
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mp-1208017
|
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| 227
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Tm4Pt
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hard_negative
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mp-1208068
|
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mp-1208113
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TiCo4
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mp-1208233
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U4Al
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mp-1208254
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Ti4Co
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mp-1208262
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Th4Ru
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mp-1208281
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0.6076520085334778,
0.3923479914665222,
0.6076520085334778
],
[
0.6423479914665222,
0.6423479914665222,
0.8576520085334778
],
[
0.8576520085334778,
0.8576520085334778,
0.8576520085334778
],
[
0.8923479914665222,
0.6076520085334778,
0.10765200108289719
],
[
0.6423479914665222,
0.8576520085334778,
0.6423479914665222
],
[
0.8576520085334778,
0.6423479914665222,
0.6423479914665222
],
[
0,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 8.867387771606445,
"b": 8.867387771606445,
"c": 8.867387771606445,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Ti4Be
|
hard_negative
| false
| null | 0
| 0.738192
| 0.680057
| true
|
[
"metallic"
] | null |
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