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-673247
|
[
"O",
"Y"
] |
[
39,
39,
39,
39,
8,
8,
8,
8,
8,
8
] | 10
| 2
|
[
[
0.25,
0.25,
0.75
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[
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0.25
],
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[
0.5,
0,
0.5
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[
0.5,
0.5,
0
],
[
0,
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0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0.5
]
] |
{
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"c": 5.292715072631836,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 224
|
Y2O3
|
hard_negative
| false
| null | 0
| 0.492874
| -3.460998
| true
|
[
"oxide",
"metallic"
] | null |
mp-684585
|
[
"O",
"Gd"
] |
[
64,
64,
64,
64,
8,
8,
8,
8,
8,
8
] | 10
| 2
|
[
[
0.25,
0.25,
0.75
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[
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0.25,
0.25
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[
0.25,
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0.75
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0.5,
0,
0.5
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[
0,
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0
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[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0,
0.5,
0.5
],
[
0,
0,
0.5
]
] |
{
"a": 5.357724189758301,
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"alpha": 90,
"beta": 90,
"gamma": 90
}
| 224
|
Gd2O3
|
hard_negative
| false
| null | 0
| 0.437647
| -3.457765
| true
|
[
"oxide",
"metallic"
] | null |
mp-684768
|
[
"O",
"Sm"
] |
[
62,
62,
62,
62,
8,
8,
8,
8,
8,
8
] | 10
| 2
|
[
[
0.75,
0.75,
0.25
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[
0.25,
0.75,
0.75
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[
0.75,
0.25,
0.75
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[
0.25,
0.25,
0.25
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[
0.5,
0,
0
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[
0,
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0.5
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[
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0,
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[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0,
0.5,
0.5
]
] |
{
"a": 5.457019805908203,
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"c": 5.457019805908203,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 224
|
Sm2O3
|
hard_negative
| false
| null | 0
| 0.449239
| -3.412714
| true
|
[
"oxide",
"metallic"
] | null |
mp-685148
|
[
"O",
"Ho"
] |
[
67,
67,
67,
67,
8,
8,
8,
8,
8,
8
] | 10
| 2
|
[
[
0.75,
0.75,
0.25
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[
0.25,
0.75,
0.75
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[
0.75,
0.25,
0.75
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[
0.25,
0.25,
0.25
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[
0,
0,
0.5
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[
0,
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0.5
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[
0.5,
0,
0
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[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
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"c": 4.795950889587402,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 224
|
Ho2O3
|
hard_negative
| false
| null | 0
| 1.308044
| -2.719515
| true
|
[
"oxide",
"metallic"
] | null |
mp-7844
|
[
"Mg",
"As"
] |
[
12,
12,
12,
12,
12,
12,
33,
33,
33,
33
] | 10
| 2
|
[
[
0,
0.5,
0.5
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[
0.5,
0,
0
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[
0,
0,
0.5
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[
0,
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0
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[
0.5,
0,
0.5
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[
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0.5,
0
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0.25
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0.75
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[
0.75,
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0.25
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[
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0.75
]
] |
{
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"alpha": 90,
"beta": 90,
"gamma": 90
}
| 224
|
Mg3As2
|
general_inorganic
| false
| null | 0.5454
| 0.165744
| -0.621811
| false
| null | null |
mp-7845
|
[
"Zn",
"As"
] |
[
30,
30,
30,
30,
30,
30,
33,
33,
33,
33
] | 10
| 2
|
[
[
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0.5
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[
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0
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[
0,
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[
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0
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0
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0.75
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[
0.75,
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0.25
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[
0.25,
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0.75
]
] |
{
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"c": 5.955995082855225,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 224
|
Zn3As2
|
hard_negative
| false
| null | 0
| 0.159226
| 0.015604
| true
|
[
"metallic"
] | null |
mp-7846
|
[
"P",
"Zn"
] |
[
30,
30,
30,
30,
30,
30,
15,
15,
15,
15
] | 10
| 2
|
[
[
0.5,
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0.5
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0
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[
0,
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0
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0
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[
0,
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0.5
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0.75,
0.25
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[
0.75,
0.25,
0.75
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[
0.25,
0.25,
0.25
]
] |
{
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"alpha": 90,
"beta": 90,
"gamma": 90
}
| 224
|
Zn3P2
|
hard_negative
| false
| null | 0
| 0.18294
| -0.073687
| true
|
[
"metallic"
] | null |
mp-8085
|
[
"Mg",
"P"
] |
[
12,
12,
12,
12,
12,
12,
15,
15,
15,
15
] | 10
| 2
|
[
[
0.5,
0,
0
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[
0,
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0.5
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[
0.5,
0.5,
0
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0,
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0
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0.25
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[
0.25,
0.25,
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[
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0.25
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] |
{
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}
| 224
|
Mg3P2
|
general_inorganic
| false
| null | 1.1058
| 0.186816
| -0.46089
| false
| null | null |
mp-947
|
[
"S",
"Au"
] |
[
79,
79,
79,
79,
16,
16
] | 6
| 2
|
[
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0.25,
0.75
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[
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0.75
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[
0,
0,
0
],
[
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0.5
]
] |
{
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}
| 224
|
Au2S
|
general_inorganic
| false
| null | 1.9091
| 0
| -0.118342
| false
|
[
"sulfide"
] | null |
mp-10008
|
[
"Ca",
"Ge"
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[
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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,
20,
32,
32,
32,
32
] | 32
| 2
|
[
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] |
{
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}
| 225
|
Ca7Ge
|
hard_negative
| false
| null | 0
| 0.223535
| -0.044571
| true
|
[
"metallic"
] | null |
mp-1001600
|
[
"B",
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[
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5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 52
| 2
|
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{
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| 225
|
HfB12
|
hard_negative
| false
| null | 0
| 0.056438
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| true
|
[
"metallic"
] | null |
mp-1001602
|
[
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| 225
|
B12W
|
hard_negative
| false
| null | 0
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| 0.208347
| true
|
[
"metallic"
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mp-1001785
|
[
"P",
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[
42,
42,
42,
42,
15,
15,
15,
15
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|
[
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| 225
|
MoP
|
hard_negative
| false
| null | 0
| 0.674294
| -0.021708
| true
|
[
"metallic"
] | null |
mp-1001824
|
[
"C",
"Ir"
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[
77,
77,
77,
77,
6,
6,
6,
6
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|
[
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| 225
|
IrC
|
hard_negative
| false
| null | 0
| 1.424505
| 1.424505
| true
|
[
"metallic"
] | null |
mp-10020
|
[
"C",
"Sc"
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[
21,
21,
21,
21,
6,
6,
6,
6
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|
[
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0
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| 225
|
ScC
|
hard_negative
| false
| null | 0
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| true
|
[
"metallic"
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mp-1002114
|
[
"H",
"V"
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[
23,
23,
23,
23,
1,
1,
1,
1
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|
[
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| 225
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VH
|
hard_negative
| false
| null | 0
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| -0.185466
| true
|
[
"metallic"
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mp-1002165
|
[
"C",
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[
32,
32,
32,
32,
6,
6,
6,
6
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|
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| 225
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GeC
|
hard_negative
| false
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| 1.271791
| 1.271791
| true
|
[
"metallic"
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mp-1002182
|
[
"N",
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[
43,
43,
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43,
7,
7,
7,
7
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|
[
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| 225
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TcN
|
hard_negative
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| true
|
[
"metallic"
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mp-1002187
|
[
"B",
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[
43,
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5,
5,
5,
5
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| 225
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TcB
|
hard_negative
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|
[
"metallic"
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mp-1002206
|
[
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[
14,
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6,
6,
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| 225
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SiC
|
hard_negative
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| true
|
[
"metallic"
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mp-1002221
|
[
"H",
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[
68,
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1,
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1,
1
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|
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| 225
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ErH
|
hard_negative
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| 0.190554
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| true
|
[
"metallic"
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mp-1002222
|
[
"N",
"Tl"
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[
81,
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81,
7,
7,
7,
7
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| 225
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TlN
|
hard_negative
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| 0.971187
| true
|
[
"metallic"
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mp-1002227
|
[
"Rb",
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[
37,
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51,
51,
51
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| 225
|
RbSb
|
hard_negative
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| true
|
[
"metallic"
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mp-1004525
|
[
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5,
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5,
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| 225
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SmB12
|
hard_negative
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[
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mp-1004753
|
[
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| 225
|
PrB12
|
hard_negative
| false
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|
[
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mp-1004756
|
[
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NdB12
|
hard_negative
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[
"metallic"
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mp-10051
|
[
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[
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| 225
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TeAs
|
hard_negative
| false
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|
[
"metallic"
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mp-10054
|
[
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[
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33,
33
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| 225
|
ZrAs
|
hard_negative
| false
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[
"metallic"
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mp-1005850
|
[
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| 225
|
Yb3U
|
hard_negative
| false
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| 0.338528
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[
"metallic"
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mp-1006112
|
[
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[
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11,
11,
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11,
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11,
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27,
27,
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| 225
|
Na3Co
|
hard_negative
| false
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| 0.661498
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[
"metallic"
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mp-1006150
|
[
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| 225
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Eu3Re
|
hard_negative
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| 0.596698
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[
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mp-1006151
|
[
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| 225
|
Na3Pu
|
hard_negative
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| 0.539131
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| true
|
[
"metallic"
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mp-1006223
|
[
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0.3312166631221771
],
[
0.6687833666801453,
0.6687833666801453,
0.5
],
[
0.8312166333198547,
0.8312166333198547,
0.5
],
[
0.6687833666801453,
0.5,
0.6687833666801453
],
[
0.6687833666801453,
0.5,
0.3312166631221771
],
[
0.5,
0.6687833666801453,
0.6687833666801453
],
[
0.3312166631221771,
0.5,
0.3312166631221771
],
[
0.3312166631221771,
0.5,
0.6687833666801453
],
[
0.5,
0.6687833666801453,
0.3312166631221771
]
] |
{
"a": 7.510927677154541,
"b": 7.510927677154541,
"c": 7.510927677154541,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
GdB12
|
hard_negative
| false
| null | 0
| 0.017602
| -0.246215
| true
|
[
"metallic"
] | null |
mp-10064
|
[
"O",
"Si"
] |
[
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 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
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 4.582831859588623,
"b": 4.582831859588623,
"c": 4.582831859588623,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
SiO2
|
general_inorganic
| false
| null | 1.7396
| 1.277943
| -1.994888
| false
|
[
"oxide",
"silicate"
] | null |
mp-1006887
|
[
"C",
"Cd"
] |
[
48,
48,
48,
48,
6,
6,
6,
6
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 4.856234073638916,
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"c": 4.856234073638916,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
CdC
|
hard_negative
| false
| null | 0
| 1.990108
| 1.990108
| true
|
[
"metallic"
] | null |
mp-1007
|
[
"Sb",
"Dy"
] |
[
66,
66,
66,
66,
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": 6.190473556518555,
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"c": 6.190473556518555,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
DySb
|
hard_negative
| false
| null | 0
| 0
| -1.214562
| true
|
[
"metallic"
] | null |
mp-1007853
|
[
"Fe",
"Ni"
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
28,
28,
28,
28
] | 16
| 2
|
[
[
0.25,
0.25,
0.75
],
[
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
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
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": 5.705418109893799,
"b": 5.705418109893799,
"c": 5.705418109893799,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Fe3Ni
|
hard_negative
| false
| null | 0
| 0.059105
| 0.025493
| true
|
[
"metallic"
] | null |
mp-1007854
|
[
"Fe",
"Ni"
] |
[
26,
26,
26,
26,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 16
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
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
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0,
0.5,
0
]
] |
{
"a": 5.580739974975586,
"b": 5.580739974975586,
"c": 5.580739974975586,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
FeNi3
|
hard_negative
| false
| null | 0
| 0.139507
| 0.049748
| true
|
[
"metallic"
] | null |
mp-1007975
|
[
"Cr",
"Ni"
] |
[
24,
24,
24,
24,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 16
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
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
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0,
0.5,
0
]
] |
{
"a": 5.636223793029785,
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"c": 5.636223793029785,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
CrNi3
|
hard_negative
| false
| null | 0
| 0.124804
| 0.124804
| true
|
[
"metallic"
] | null |
mp-1008275
|
[
"Cr",
"Ni"
] |
[
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
28,
28,
28,
28
] | 16
| 2
|
[
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.759866237640381,
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"c": 5.759866237640381,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Cr3Ni
|
hard_negative
| false
| null | 0
| 0.176167
| 0.176167
| true
|
[
"metallic"
] | null |
mp-1008282
|
[
"Cr",
"Fe"
] |
[
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
26,
26,
26,
26
] | 16
| 2
|
[
[
0.25,
0.25,
0.75
],
[
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
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
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": 5.705512046813965,
"b": 5.705512046813965,
"c": 5.705512046813965,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Cr3Fe
|
hard_negative
| false
| null | 0
| 0.126792
| 0.126792
| true
|
[
"metallic"
] | null |
mp-1008376
|
[
"H",
"Ce"
] |
[
58,
58,
58,
58,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
]
] |
{
"a": 5.446173667907715,
"b": 5.446173667907715,
"c": 5.446173667907715,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
CeH3
|
hard_negative
| false
| null | 0
| 0.049831
| -0.574762
| true
|
[
"metallic"
] | null |
mp-1008490
|
[
"I",
"Bi"
] |
[
83,
83,
83,
83,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 8.1322603225708,
"b": 8.1322603225708,
"c": 8.1322603225708,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
BiI3
|
hard_negative
| false
| null | 0
| 0.59942
| -0.166967
| true
|
[
"halide",
"metallic"
] | null |
mp-1008610
|
[
"N",
"Au"
] |
[
79,
79,
79,
79,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 4.6698079109191895,
"b": 4.6698079109191895,
"c": 4.6698079109191895,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
AuN
|
hard_negative
| false
| null | 0
| 1.510257
| 1.510257
| true
|
[
"metallic"
] | null |
mp-1008653
|
[
"C",
"Ag"
] |
[
47,
47,
47,
47,
6,
6,
6,
6
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 4.667757987976074,
"b": 4.667757987976074,
"c": 4.667757987976074,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
AgC
|
hard_negative
| false
| null | 0
| 2.236465
| 2.236465
| true
|
[
"metallic"
] | null |
mp-1008677
|
[
"O",
"Ti"
] |
[
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 4.840000152587891,
"b": 4.840000152587891,
"c": 4.840000152587891,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
TiO2
|
general_inorganic
| false
| null | 1.0565
| 0.308325
| -3.199731
| false
|
[
"oxide"
] | null |
mp-1008734
|
[
"H",
"Th"
] |
[
90,
90,
90,
90,
1,
1,
1,
1,
1,
1,
1,
1
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 5.488667964935303,
"b": 5.488667964935303,
"c": 5.488667964935303,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
ThH2
|
hard_negative
| false
| null | 0
| 0.00947
| -0.554506
| true
|
[
"metallic"
] | null |
mp-1008786
|
[
"Mg",
"Te"
] |
[
12,
12,
12,
12,
52,
52,
52,
52
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.944790363311768,
"b": 5.944790363311768,
"c": 5.944790363311768,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
MgTe
|
general_inorganic
| false
| null | 0.4271
| 0.068602
| -1.002967
| false
| null | null |
mp-1008820
|
[
"N",
"Pd"
] |
[
46,
46,
46,
46,
7,
7,
7,
7,
7,
7,
7,
7
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 4.97303581237793,
"b": 4.97303581237793,
"c": 4.97303581237793,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
PdN2
|
hard_negative
| false
| null | 0
| 1.41724
| 1.41724
| true
|
[
"metallic"
] | null |
mp-1008833
|
[
"N",
"Np"
] |
[
93,
93,
93,
93,
7,
7,
7,
7,
7,
7,
7,
7
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
]
] |
{
"a": 5.224008083343506,
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"c": 5.224008083343506,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
NpN2
|
hard_negative
| false
| null | 0
| 0.126084
| -1.241231
| true
|
[
"metallic"
] | null |
mp-1008918
|
[
"N",
"Cd"
] |
[
48,
48,
48,
48,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 4.762639999389648,
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"c": 4.762639999389648,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
CdN
|
hard_negative
| false
| null | 0
| 0.86033
| 0.86033
| true
|
[
"metallic"
] | null |
mp-1008922
|
[
"N",
"Cu"
] |
[
29,
29,
29,
29,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 4.165532112121582,
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"c": 4.165532112121582,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
CuN
|
hard_negative
| false
| null | 0
| 0.841968
| 0.841968
| true
|
[
"metallic"
] | null |
mp-1008929
|
[
"N",
"Fe"
] |
[
26,
26,
26,
26,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 4.0801777839660645,
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"c": 4.0801777839660645,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
FeN
|
hard_negative
| false
| null | 0
| 0.391796
| 0.078051
| true
|
[
"metallic"
] | null |
mp-1008986
|
[
"N",
"Ir"
] |
[
77,
77,
77,
77,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 4.405176162719727,
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"c": 4.405176162719727,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
IrN
|
hard_negative
| false
| null | 0
| 1.28532
| 1.28532
| true
|
[
"metallic"
] | null |
mp-1009077
|
[
"H",
"Fe"
] |
[
26,
26,
26,
26,
1,
1,
1,
1
] | 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": 3.7931439876556396,
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"c": 3.7931439876556396,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
FeH
|
hard_negative
| false
| null | 0
| 0
| -0.067255
| true
|
[
"metallic"
] | null |
mp-1009078
|
[
"N",
"Co"
] |
[
27,
27,
27,
27,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 4.00740385055542,
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"c": 4.00740385055542,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
CoN
|
hard_negative
| false
| null | 0
| 0.37416
| 0.37416
| true
|
[
"metallic"
] | null |
mp-1009079
|
[
"Cr",
"Te"
] |
[
24,
24,
24,
24,
52,
52,
52,
52
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 5.720930099487305,
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"c": 5.720930099487305,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
CrTe
|
hard_negative
| false
| null | 0
| 0.17748
| -0.210438
| true
|
[
"metallic"
] | null |
mp-1009217
|
[
"Mn",
"Sb"
] |
[
25,
25,
25,
25,
51,
51,
51,
51
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 5.59003210067749,
"b": 5.59003210067749,
"c": 5.59003210067749,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
MnSb
|
hard_negative
| false
| null | 0
| 0.1676
| -0.135988
| true
|
[
"metallic"
] | null |
mp-1009221
|
[
"N",
"Na"
] |
[
11,
11,
11,
11,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 4.999839782714844,
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"c": 4.999839782714844,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
NaN
|
hard_negative
| false
| null | 0
| 1.16913
| 1.057822
| true
|
[
"metallic"
] | null |
mp-1009488
|
[
"N",
"Ni"
] |
[
28,
28,
28,
28,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 4.061004161834717,
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"c": 4.061004161834717,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
NiN
|
hard_negative
| false
| null | 0
| 0.472471
| 0.472471
| true
|
[
"metallic"
] | null |
mp-1009489
|
[
"Rb",
"Te"
] |
[
37,
37,
37,
37,
52,
52,
52,
52
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 7.475949764251709,
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"c": 7.475949764251709,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
RbTe
|
hard_negative
| false
| null | 0
| 0.445187
| -0.603537
| true
|
[
"metallic"
] | null |
mp-1009495
|
[
"N",
"Os"
] |
[
76,
76,
76,
76,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 4.3669562339782715,
"b": 4.3669562339782715,
"c": 4.3669562339782715,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
OsN
|
hard_negative
| false
| null | 0
| 1.378462
| 1.378462
| true
|
[
"metallic"
] | null |
mp-1009533
|
[
"C",
"Pd"
] |
[
46,
46,
46,
46,
6,
6,
6,
6
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 4.440000057220459,
"b": 4.440000057220459,
"c": 4.440000057220459,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
PdC
|
hard_negative
| false
| null | 0
| 1.487263
| 1.487263
| true
|
[
"metallic"
] | null |
mp-1009539
|
[
"C",
"Os"
] |
[
76,
76,
76,
76,
6,
6,
6,
6
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 4.362113952636719,
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"c": 4.362113952636719,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
OsC
|
hard_negative
| false
| null | 0
| 1.391819
| 1.391819
| true
|
[
"metallic"
] | null |
mp-1009545
|
[
"N",
"Pa"
] |
[
91,
91,
91,
91,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.945892810821533,
"b": 4.945892810821533,
"c": 4.945892810821533,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
PaN
|
hard_negative
| false
| null | 0
| 0
| -1.827745
| true
|
[
"metallic"
] | null |
mp-1009548
|
[
"N",
"Pd"
] |
[
46,
46,
46,
46,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 4.4425859451293945,
"b": 4.4425859451293945,
"c": 4.4425859451293945,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
PdN
|
hard_negative
| false
| null | 0
| 0.952429
| 0.952429
| true
|
[
"metallic"
] | null |
mp-1009555
|
[
"O",
"Cr"
] |
[
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 4.766129970550537,
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"c": 4.766129970550537,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
CrO2
|
hard_negative
| false
| null | 0
| 0.192758
| -1.854943
| true
|
[
"oxide",
"metallic"
] | null |
mp-1009582
|
[
"C",
"Ni"
] |
[
28,
28,
28,
28,
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": 4.066926002502441,
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"c": 4.066926002502441,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
NiC
|
hard_negative
| false
| null | 0
| 1.090464
| 1.090464
| true
|
[
"metallic"
] | null |
mp-1009652
|
[
"C",
"Rh"
] |
[
45,
45,
45,
45,
6,
6,
6,
6
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 4.355788230895996,
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"c": 4.355788230895996,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
RhC
|
hard_negative
| false
| null | 0
| 1.10171
| 1.10171
| true
|
[
"metallic"
] | null |
mp-1009694
|
[
"N",
"Re"
] |
[
75,
75,
75,
75,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 4.358066082000732,
"b": 4.358066082000732,
"c": 4.358066082000732,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
ReN
|
hard_negative
| false
| null | 0
| 1.005794
| 0.946479
| true
|
[
"metallic"
] | null |
mp-1009720
|
[
"N",
"Rh"
] |
[
45,
45,
45,
45,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 4.353405952453613,
"b": 4.353405952453613,
"c": 4.353405952453613,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
RhN
|
hard_negative
| false
| null | 0
| 0.780882
| 0.780882
| true
|
[
"metallic"
] | null |
mp-1009730
|
[
"Ca",
"Sn"
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
50,
50,
50,
50
] | 12
| 2
|
[
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
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,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 7.561061859130859,
"b": 7.561061859130859,
"c": 7.561061859130859,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Ca2Sn
|
general_inorganic
| false
| null | 0.4354
| 0.010972
| -0.636316
| false
| null | null |
mp-1009733
|
[
"Si",
"Ca"
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
14,
14,
14,
14
] | 12
| 2
|
[
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
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,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 7.170465469360352,
"b": 7.170465469360352,
"c": 7.170465469360352,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Ca2Si
|
general_inorganic
| false
| null | 0.321
| 0
| -0.534258
| false
| null | null |
mp-1009755
|
[
"Ca",
"Ge"
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
32,
32,
32,
32
] | 12
| 2
|
[
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
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,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 7.187410831451416,
"b": 7.187410831451416,
"c": 7.187410831451416,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Ca2Ge
|
general_inorganic
| false
| null | 0.5756
| 0
| -0.714947
| false
| null | null |
mp-1009756
|
[
"Ca",
"Pb"
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
82,
82,
82,
82
] | 12
| 2
|
[
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
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,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 7.603147029876709,
"b": 7.603147029876709,
"c": 7.603147029876709,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Ca2Pb
|
general_inorganic
| false
| null | 0.6495
| 0.014138
| -0.536801
| false
| null | null |
mp-1009769
|
[
"N",
"Ru"
] |
[
44,
44,
44,
44,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 4.334889888763428,
"b": 4.334889888763428,
"c": 4.334889888763428,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
RuN
|
hard_negative
| false
| null | 0
| 0.743833
| 0.743833
| true
|
[
"metallic"
] | null |
mp-1009787
|
[
"C",
"Ru"
] |
[
44,
44,
44,
44,
6,
6,
6,
6
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 4.321919918060303,
"b": 4.321919918060303,
"c": 4.321919918060303,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
RuC
|
hard_negative
| false
| null | 0
| 0.909672
| 0.909672
| true
|
[
"metallic"
] | null |
mp-1009822
|
[
"C",
"Sn"
] |
[
50,
50,
50,
50,
6,
6,
6,
6
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 4.7901082038879395,
"b": 4.7901082038879395,
"c": 4.7901082038879395,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
SnC
|
hard_negative
| false
| null | 0
| 1.295525
| 1.295525
| true
|
[
"metallic"
] | null |
mp-1009829
|
[
"Be",
"Si"
] |
[
4,
4,
4,
4,
4,
4,
4,
4,
14,
14,
14,
14
] | 12
| 2
|
[
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
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,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.28000020980835,
"b": 5.28000020980835,
"c": 5.28000020980835,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Be2Si
|
hard_negative
| false
| null | 0
| 0.258825
| 0.258825
| true
|
[
"metallic"
] | null |
mp-1009837
|
[
"C",
"Tc"
] |
[
43,
43,
43,
43,
6,
6,
6,
6
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 4.340000152587891,
"b": 4.340000152587891,
"c": 4.340000152587891,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
TcC
|
hard_negative
| false
| null | 0
| 0.650622
| 0.650622
| true
|
[
"metallic"
] | null |
mp-10108
|
[
"P",
"Np"
] |
[
93,
93,
93,
93,
15,
15,
15,
15
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 5.685915946960449,
"b": 5.685915946960449,
"c": 5.685915946960449,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
NpP
|
hard_negative
| false
| null | 0
| 0
| -1.429589
| true
|
[
"metallic"
] | null |
mp-10109
|
[
"S",
"Np"
] |
[
93,
93,
93,
93,
16,
16,
16,
16
] | 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": 5.588124752044678,
"b": 5.588124752044678,
"c": 5.588124752044678,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
NpS
|
hard_negative
| false
| null | 0
| 0
| -1.909519
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1011695
|
[
"Se",
"Cs"
] |
[
55,
55,
55,
55,
55,
55,
55,
55,
34,
34,
34,
34
] | 12
| 2
|
[
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 8.448519706726074,
"b": 8.448519706726074,
"c": 8.448519706726074,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Cs2Se
|
general_inorganic
| false
| null | 1.7952
| 0
| -1.26503
| false
| null | null |
mp-1014264
|
[
"N",
"Cr"
] |
[
24,
24,
24,
24,
7,
7,
7,
7,
7,
7,
7,
7
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 4.716832160949707,
"b": 4.716832160949707,
"c": 4.716832160949707,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
CrN2
|
hard_negative
| false
| null | 0
| 0.923565
| 0.424107
| true
|
[
"metallic"
] | null |
mp-1014311
|
[
"C",
"N"
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7
] | 16
| 2
|
[
[
0.5,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
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": 4.780638217926025,
"b": 4.780638217926025,
"c": 4.780638217926025,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
C3N
|
hard_negative
| false
| null | 0
| 4.211795
| 4.211795
| true
|
[
"metallic"
] | null |
mp-10149
|
[
"In",
"Sb"
] |
[
49,
49,
49,
49,
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,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 6.147026062011719,
"b": 6.147026062011719,
"c": 6.147026062011719,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
InSb
|
hard_negative
| false
| null | 0
| 0.13799
| -0.100031
| true
|
[
"metallic"
] | null |
mp-1018023
|
[
"Mn",
"Sn"
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
50,
50,
50,
50
] | 16
| 2
|
[
[
0.25,
0.25,
0.75
],
[
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
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
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": 6.120992183685303,
"b": 6.120992183685303,
"c": 6.120992183685303,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Mn3Sn
|
hard_negative
| false
| null | 0
| 0.223076
| 0.223076
| true
|
[
"metallic"
] | null |
mp-1018063
|
[
"H",
"Er"
] |
[
68,
68,
68,
68,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
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
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0,
0.5,
0
]
] |
{
"a": 5.09250020980835,
"b": 5.09250020980835,
"c": 5.09250020980835,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
ErH3
|
hard_negative
| false
| null | 0
| 0.077274
| -0.643457
| true
|
[
"metallic"
] | null |
mp-1018067
|
[
"Cr",
"Fe"
] |
[
24,
24,
24,
24,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.755058765411377,
"b": 5.755058765411377,
"c": 5.755058765411377,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
CrFe3
|
hard_negative
| false
| null | 0
| 0.063674
| 0.063674
| true
|
[
"metallic"
] | null |
mp-1018144
|
[
"H",
"La"
] |
[
57,
57,
57,
57,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
]
] |
{
"a": 5.572958946228027,
"b": 5.572958946228027,
"c": 5.572958946228027,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
LaH3
|
hard_negative
| false
| null | 0
| 0
| -0.685342
| true
|
[
"metallic"
] | null |
mp-1018145
|
[
"Mn",
"Sn"
] |
[
25,
25,
25,
25,
50,
50,
50,
50
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 5.495595932006836,
"b": 5.495595932006836,
"c": 5.495595932006836,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
MnSn
|
hard_negative
| false
| null | 0
| 0.325535
| 0.325535
| true
|
[
"metallic"
] | null |
mp-1018160
|
[
"N",
"Pm"
] |
[
61,
61,
61,
61,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.098121643066406,
"b": 5.098121643066406,
"c": 5.098121643066406,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
PmN
|
hard_negative
| false
| null | 0
| 0
| -1.727229
| true
|
[
"metallic"
] | null |
mp-1018165
|
[
"C",
"Pt"
] |
[
78,
78,
78,
78,
6,
6,
6,
6
] | 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": 4.479115962982178,
"b": 4.479115962982178,
"c": 4.479115962982178,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
PtC
|
hard_negative
| false
| null | 0
| 1.48228
| 1.48228
| true
|
[
"metallic"
] | null |
mp-10192
|
[
"P",
"Lu"
] |
[
71,
71,
71,
71,
15,
15,
15,
15
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 5.523715019226074,
"b": 5.523715019226074,
"c": 5.523715019226074,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
LuP
|
hard_negative
| false
| null | 0
| 0
| -1.818098
| true
|
[
"metallic"
] | null |
mp-10197
|
[
"O",
"Zr"
] |
[
40,
40,
40,
40,
8,
8,
8,
8
] | 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": 4.6253838539123535,
"b": 4.6253838539123535,
"c": 4.6253838539123535,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
ZrO
|
hard_negative
| false
| null | 0
| 0.34673
| -2.559905
| true
|
[
"oxide",
"metallic"
] | null |
mp-1021516
|
[
"K",
"Sn"
] |
[
19,
19,
19,
19,
19,
19,
19,
19,
50,
50,
50,
50
] | 12
| 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
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 8.645988464355469,
"b": 8.645988464355469,
"c": 8.645988464355469,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
K2Sn
|
hard_negative
| false
| null | 0
| 0.277354
| 0.090022
| true
|
[
"metallic"
] | null |
mp-1021674
|
[
"Cl",
"Ni"
] |
[
28,
28,
28,
28,
17,
17,
17,
17
] | 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": 4.957667827606201,
"b": 4.957667827606201,
"c": 4.957667827606201,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
NiCl
|
hard_negative
| false
| null | 0
| 0.552251
| -0.185374
| true
|
[
"halide",
"metallic"
] | null |
mp-1023128
|
[
"S",
"Cu"
] |
[
29,
29,
29,
29,
16,
16,
16,
16
] | 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": 4.879806041717529,
"b": 4.879806041717529,
"c": 4.879806041717529,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
CuS
|
hard_negative
| false
| null | 0
| 0.124906
| -0.152879
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1025415
|
[
"Pd",
"Ce"
] |
[
58,
58,
58,
58,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 32
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.75,
0.75
],
[
0,
0.25,
0.75
],
[
0.25,
0,
0.25
],
[
0.25,
0,
0.75
],
[
0.25,
0.25,
0
],
[
0.25,
0.75,
0
],
[
0,
0,
0.5
],
[
0,
0.25,
0.25
],
[
0,
0.75,
0.25
],
[
0.25,
0.5,
0.75
],
[
0.25,
0.5,
0.25
],
[
0.25,
0.75,
0.5
],
[
0.25,
0.25,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0.75,
0.25
],
[
0.5,
0.25,
0.25
],
[
0.75,
0,
0.75
],
[
0.75,
0,
0.25
],
[
0.75,
0.25,
0.5
],
[
0.75,
0.75,
0.5
],
[
0.5,
0,
0
],
[
0.5,
0.25,
0.75
],
[
0.5,
0.75,
0.75
],
[
0.75,
0.5,
0.25
],
[
0.75,
0.5,
0.75
],
[
0.75,
0.75,
0
],
[
0.75,
0.25,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 8.033105850219727,
"b": 8.033105850219727,
"c": 8.033105850219727,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
CePd7
|
hard_negative
| false
| null | 0
| 0
| -0.484818
| true
|
[
"metallic"
] | null |
mp-10260
|
[
"Ni",
"Sb"
] |
[
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
51,
51,
51,
51
] | 16
| 2
|
[
[
0,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.86410665512085,
"b": 5.86410665512085,
"c": 5.86410665512085,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Ni3Sb
|
hard_negative
| false
| null | 0
| 0.069726
| -0.057387
| true
|
[
"metallic"
] | null |
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