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-567903
|
[
"Ni",
"Zn"
] |
[
30,
30,
30,
30,
28,
28,
28,
28
] | 8
| 2
|
[
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
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0.25
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.346129894256592,
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"c": 5.346129894256592,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
ZnNi
|
hard_negative
| false
| null | 0
| 1.082767
| 0.827797
| true
|
[
"metallic"
] | null |
mp-568920
|
[
"Ca",
"Au"
] |
[
20,
20,
20,
20,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 24
| 2
|
[
[
0,
0,
0
],
[
0,
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0.5
],
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0,
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0
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]
] |
{
"a": 7.799683094024658,
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"alpha": 90,
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"gamma": 90
}
| 216
|
CaAu5
|
hard_negative
| false
| null | 0
| 0
| -0.45244
| true
|
[
"metallic"
] | null |
mp-569516
|
[
"Ni",
"Hf"
] |
[
72,
72,
72,
72,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 24
| 2
|
[
[
0.5,
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0.5
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0,
0
],
[
0,
0.5,
0
],
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[
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]
] |
{
"a": 6.5960516929626465,
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"alpha": 90,
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"gamma": 90
}
| 216
|
HfNi5
|
hard_negative
| false
| null | 0
| 0.027678
| -0.317401
| true
|
[
"metallic"
] | null |
mp-569673
|
[
"I",
"Pr"
] |
[
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
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53,
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53,
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53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 48
| 2
|
[
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] |
{
"a": 12.577916145324707,
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"alpha": 90,
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"gamma": 90
}
| 216
|
PrI2
|
hard_negative
| false
| null | 0
| 0
| -1.567806
| true
|
[
"halide",
"metallic"
] | null |
mp-580136
|
[
"Cu",
"Lu"
] |
[
71,
71,
71,
71,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 24
| 2
|
[
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
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0.5
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] |
{
"a": 6.890781879425049,
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"alpha": 90,
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}
| 216
|
LuCu5
|
hard_negative
| false
| null | 0
| 0
| -0.202219
| true
|
[
"metallic"
] | null |
mp-580364
|
[
"Cu",
"Ho"
] |
[
67,
67,
67,
67,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 24
| 2
|
[
[
0,
0,
0
],
[
0,
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0.5,
0,
0.5
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0
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] |
{
"a": 6.9377360343933105,
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"alpha": 90,
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}
| 216
|
HoCu5
|
hard_negative
| false
| null | 0
| 0.015988
| -0.188252
| true
|
[
"metallic"
] | null |
mp-611817
|
[
"O",
"Fe"
] |
[
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 56
| 2
|
[
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{
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}
| 216
|
In2Te3
|
hard_negative
| false
| null | 0
| 0.04192
| -0.404679
| true
|
[
"metallic"
] | null |
mp-650
|
[
"Be",
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[
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4,
4,
4,
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4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
46,
46,
46,
46
] | 24
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|
[
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[
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[
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] |
{
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}
| 216
|
Be5Pd
|
hard_negative
| false
| null | 0
| 0
| -0.315342
| true
|
[
"metallic"
] | null |
mp-6988
|
[
"N",
"Fe"
] |
[
26,
26,
26,
26,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
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0
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[
0,
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[
0.5,
0,
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[
0.25,
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[
0.25,
0.75,
0.25
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] |
{
"a": 4.198296070098877,
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}
| 216
|
FeN
|
hard_negative
| false
| null | 0
| 0
| -0.313745
| true
|
[
"metallic"
] | null |
mp-760381
|
[
"S",
"Cu"
] |
[
29,
29,
29,
29,
16,
16,
16,
16
] | 8
| 2
|
[
[
0.25,
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[
0.75,
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[
0.5,
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0.5
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]
] |
{
"a": 5.160060405731201,
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"alpha": 90,
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"gamma": 90
}
| 216
|
CuS
|
hard_negative
| false
| null | 0
| 0.009944
| -0.267841
| true
|
[
"sulfide",
"metallic"
] | null |
mp-761471
|
[
"O",
"Co"
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[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
8,
8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 52
| 2
|
[
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[
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[
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[
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[
0.8598269820213318,
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] |
{
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"alpha": 90,
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"gamma": 90
}
| 216
|
Co5O8
|
hard_negative
| false
| null | 0
| 0.023987
| -1.169615
| true
|
[
"oxide",
"metallic"
] | null |
mp-7870
|
[
"O",
"Gd"
] |
[
64,
64,
64,
64,
8,
8,
8,
8
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 5.392268180847168,
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"c": 5.392268180847168,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
GdO
|
hard_negative
| false
| null | 0
| 0.198592
| -3.047585
| true
|
[
"oxide",
"metallic"
] | null |
mp-8062
|
[
"C",
"Si"
] |
[
14,
14,
14,
14,
6,
6,
6,
6
] | 8
| 2
|
[
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.3539934158325195,
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"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
SiC
|
general_inorganic
| false
| null | 1.3669
| 0.000169
| -0.305778
| false
| null | null |
mp-8097
|
[
"Si",
"P"
] |
[
14,
14,
14,
14,
15,
15,
15,
15
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
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0.25
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[
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0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
]
] |
{
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"c": 5.344128131866455,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
SiP
|
hard_negative
| false
| null | 0
| 0.366301
| 0.196339
| true
|
[
"metallic"
] | null |
mp-820
|
[
"Se",
"Hg"
] |
[
80,
80,
80,
80,
34,
34,
34,
34
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.25
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[
0.25,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.25
]
] |
{
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"c": 6.192652225494385,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
HgSe
|
hard_negative
| false
| null | 0
| 0.001414
| -0.235506
| true
|
[
"metallic"
] | null |
mp-8222
|
[
"O",
"Ag"
] |
[
47,
47,
47,
47,
8,
8,
8,
8
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 5.067039966583252,
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"c": 5.067039966583252,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
AgO
|
hard_negative
| false
| null | 0
| 0.308693
| -0.133878
| true
|
[
"oxide",
"metallic"
] | null |
mp-830
|
[
"N",
"Ga"
] |
[
31,
31,
31,
31,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 4.5070013999938965,
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"c": 4.5070013999938965,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
GaN
|
general_inorganic
| false
| null | 1.5701
| 0.006731
| -0.663318
| false
| null | null |
mp-8373
|
[
"P",
"Ge"
] |
[
32,
32,
32,
32,
15,
15,
15,
15
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
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0.5,
0
],
[
0.25,
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0.75
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0.25
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[
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0.25,
0.25
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[
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0.75,
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}
| 216
|
GeP
|
hard_negative
| false
| null | 0
| 0.265862
| 0.256152
| true
|
[
"metallic"
] | null |
mp-866291
|
[
"Br",
"Ag"
] |
[
47,
47,
47,
47,
35,
35,
35,
35
] | 8
| 2
|
[
[
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0
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0.5
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[
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0.25
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[
0.75,
0.25,
0.25
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[
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0.75,
0.75
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"alpha": 90,
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}
| 216
|
AgBr
|
general_inorganic
| false
| null | 1.1708
| 0.030505
| -0.629116
| false
|
[
"halide"
] | null |
mp-973835
|
[
"N",
"Pd"
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[
46,
46,
46,
46,
7,
7,
7,
7
] | 8
| 2
|
[
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0
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}
| 216
|
PdN
|
hard_negative
| false
| null | 0
| 0.872456
| 0.872456
| true
|
[
"metallic"
] | null |
mp-997618
|
[
"B",
"Sb"
] |
[
5,
5,
5,
5,
51,
51,
51,
51
] | 8
| 2
|
[
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0
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[
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| 216
|
BSb
|
general_inorganic
| false
| null | 0.7506
| 0.273973
| 0.273973
| false
| null | null |
mp-998894
|
[
"C",
"Y"
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[
39,
39,
39,
39,
6,
6,
6,
6
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|
[
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0
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}
| 216
|
YC
|
hard_negative
| false
| null | 0
| 0.810584
| 0.516873
| true
|
[
"metallic"
] | null |
mp-998908
|
[
"N",
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[
22,
22,
22,
22,
7,
7,
7,
7
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|
[
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0
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| 216
|
TiN
|
hard_negative
| false
| null | 0
| 0.301875
| -1.640793
| true
|
[
"metallic"
] | null |
mp-999485
|
[
"N",
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[
30,
30,
30,
30,
7,
7,
7,
7
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|
[
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0
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| 216
|
ZnN
|
hard_negative
| false
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| 0.539008
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| true
|
[
"metallic"
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mp-1094683
|
[
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{
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| 217
|
Mg16Al13
|
hard_negative
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| 0.010447
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| true
|
[
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mp-11532
|
[
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| 217
|
Zn11Ni2
|
hard_negative
| false
| null | 0
| 0
| -0.162327
| true
|
[
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mp-11558
|
[
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YFe2
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mp-1188220
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mp-1192361
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mp-1192487
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| 217
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Ho5Mg24
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mp-1192763
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[
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| 217
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Tb5Mg24
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mp-1192842
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| 217
|
Lu5Mg24
|
hard_negative
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[
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mp-1192984
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mp-1194089
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mp-1988
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| 217
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Y5Mg24
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mp-1993
|
[
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| 217
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Tm5Mg24
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hard_negative
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mp-20276
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| 217
|
U2F9
|
hard_negative
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[
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mp-2151
|
[
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| 217
|
Mg17Al12
|
hard_negative
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| 0
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|
[
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mp-21613
|
[
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mp-2218
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mp-27873
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mp-30361
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| 217
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Zn8Ag5
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mp-30747
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| 217
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Zn11Ir2
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mp-393
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Pd16S7
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mp-518
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| 217
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Ti5Re24
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mp-561543
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| 217
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GaSe2
|
hard_negative
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[
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mp-9816
|
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| 217
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GeF4
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[
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mp-1074
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| 218
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RbSi
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mp-1210452
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{
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| 218
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[
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mp-1217
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{
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| 218
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[
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mp-27189
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Ge3Cl8
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mp-1218088
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Mn4B
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hard_negative
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mp-1226275
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| 22
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Cr4B
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hard_negative
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mp-1014347
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| 220
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Cr3N4
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hard_negative
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mp-1103738
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Eu3S4
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hard_negative
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mp-1104641
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Eu4Bi3
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mp-1105918
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Cs4O3
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mp-11607
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}
| 220
|
Si3N4
|
general_inorganic
| false
| null | 4.0267
| 0.099498
| -1.221446
| false
| null | null |
mp-11660
|
[
"N",
"Hf"
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[
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|
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| 220
|
Hf3N4
|
general_inorganic
| false
| null | 1.0259
| 0.069184
| -1.904763
| false
| null | null |
mp-11661
|
[
"N",
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| 220
|
Zr3N4
|
general_inorganic
| false
| null | 0.6862
| 0.060711
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| false
| null | null |
mp-1184
|
[
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| 2
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{
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| 220
|
La2C3
|
hard_negative
| false
| null | 0
| 0.007001
| -0.313214
| true
|
[
"metallic"
] | null |
mp-1188514
|
[
"C",
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[
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|
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| 220
|
Th2C3
|
hard_negative
| false
| null | 0
| 0.023885
| -0.384808
| true
|
[
"metallic"
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mp-1188564
|
[
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{
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| 220
|
Np2C3
|
hard_negative
| false
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| 0.042244
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| true
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[
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mp-1189998
|
[
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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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],
[
0.5,
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[
0,
0.25,
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],
[
0.25,
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0
],
[
0.25,
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],
[
0.25,
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0.5
],
[
0.25,
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0
]
] |
{
"a": 8.337726593017578,
"b": 8.337726593017578,
"c": 8.337726593017578,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 220
|
Gd2C3
|
hard_negative
| false
| null | 0
| 0
| -0.325798
| true
|
[
"metallic"
] | null |
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