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-1096937
|
[
"Cu",
"I"
] |
[
29,
29,
29,
29,
53,
53,
53,
53
] | 8
| 2
|
[
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0,
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0
]
] |
{
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"alpha": 90,
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"gamma": 90
}
| 225
|
CuI
|
hard_negative
| false
| null | 0
| 0.238447
| -0.104971
| true
|
[
"halide",
"metallic"
] | null |
mp-1096955
|
[
"B",
"Eu"
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[
63,
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5,
5,
5,
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5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
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5
] | 52
| 2
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{
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}
| 225
|
EuB12
|
hard_negative
| false
| null | 0
| 0.102492
| -0.193095
| true
|
[
"metallic"
] | null |
mp-1097725
|
[
"Li",
"O"
] |
[
3,
3,
3,
3,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
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0,
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0
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0,
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0
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0.25
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[
0.75,
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0.75
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[
0.75,
0.75,
0.75
]
] |
{
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}
| 225
|
LiO2
|
hard_negative
| true
| 4
| 0
| 0.686007
| -0.439977
| true
|
[
"li",
"oxide",
"metallic"
] | null |
mp-1100763
|
[
"F",
"Pt"
] |
[
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
9,
9,
9,
9
] | 16
| 2
|
[
[
0.25,
0.75,
0.75
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[
0.25,
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[
0.5,
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0
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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,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
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"alpha": 90,
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}
| 225
|
Pt3F
|
hard_negative
| false
| null | 0
| 0.521366
| 0.09165
| true
|
[
"halide",
"metallic"
] | null |
mp-1101
|
[
"As",
"Tm"
] |
[
69,
69,
69,
69,
33,
33,
33,
33
] | 8
| 2
|
[
[
0.5,
0,
0
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0.5,
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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0.5
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[
0.5,
0,
0.5
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[
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0
]
] |
{
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}
| 225
|
TmAs
|
hard_negative
| false
| null | 0
| 0
| -1.775537
| true
|
[
"metallic"
] | null |
mp-1102
|
[
"N",
"Lu"
] |
[
71,
71,
71,
71,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
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0.5
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0
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0
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[
0,
0,
0.5
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[
0.5,
0.5,
0.5
],
[
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0,
0
]
] |
{
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"alpha": 90,
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}
| 225
|
LuN
|
general_inorganic
| false
| null | 0.2331
| 0
| -2.215706
| false
| null | null |
mp-1103476
|
[
"B",
"Dy"
] |
[
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5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
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] | 52
| 2
|
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| 225
|
DyB12
|
hard_negative
| false
| null | 0
| 0
| -0.265182
| true
|
[
"metallic"
] | null |
mp-1103809
|
[
"B",
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PuB12
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mp-1104905
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TmB12
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mp-1120739
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CaCl2
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mp-11247
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[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 6.21344518661499,
"b": 6.21344518661499,
"c": 6.21344518661499,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Li3Au
|
hard_negative
| true
| 12
| 0
| 0
| -0.403063
| true
|
[
"li",
"metallic"
] | null |
mp-1132
|
[
"O",
"Cd"
] |
[
48,
48,
48,
48,
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,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
]
] |
{
"a": 4.721985340118408,
"b": 4.721985340118408,
"c": 4.721985340118408,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
CdO
|
hard_negative
| false
| null | 0
| 0
| -1.346151
| true
|
[
"oxide",
"metallic"
] | null |
mp-11335
|
[
"Be",
"Se"
] |
[
4,
4,
4,
4,
34,
34,
34,
34
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 4.924116134643555,
"b": 4.924116134643555,
"c": 4.924116134643555,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
BeSe
|
hard_negative
| false
| null | 0
| 0.545039
| -0.484349
| true
|
[
"metallic"
] | null |
mp-11344
|
[
"O",
"Pr"
] |
[
59,
59,
59,
59,
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,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
]
] |
{
"a": 5.078732967376709,
"b": 5.078732967376709,
"c": 5.078732967376709,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
PrO
|
hard_negative
| false
| null | 0
| 0.068711
| -3.039014
| true
|
[
"oxide",
"metallic"
] | null |
mp-1138
|
[
"Li",
"F"
] |
[
3,
3,
3,
3,
9,
9,
9,
9
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
]
] |
{
"a": 4.0834269523620605,
"b": 4.0834269523620605,
"c": 4.0834269523620605,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
LiF
|
electrolyte_relevant
| true
| 4
| 8.7161
| 0
| -3.188945
| false
|
[
"li",
"halide",
"electrolyte_candidate"
] | null |
mp-1144
|
[
"P",
"Er"
] |
[
68,
68,
68,
68,
15,
15,
15,
15
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
]
] |
{
"a": 5.602059841156006,
"b": 5.602059841156006,
"c": 5.602059841156006,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
ErP
|
hard_negative
| false
| null | 0
| 0
| -1.842191
| true
|
[
"metallic"
] | null |
mp-1147673
|
[
"O",
"Cu"
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
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,
8,
8,
8,
8
] | 56
| 2
|
[
[
0.25,
0,
0.75
],
[
0,
0.75,
0.75
],
[
0.25,
0.25,
0
],
[
0.75,
0,
0.75
],
[
0,
0.25,
0.75
],
[
0.25,
0.75,
0
],
[
0.25,
0.5,
0.25
],
[
0,
0.25,
0.25
],
[
0.25,
0.75,
0.5
],
[
0.75,
0.5,
0.25
],
[
0,
0.75,
0.25
],
[
0.25,
0.25,
0.5
],
[
0.75,
0,
0.25
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[
0.5,
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0.25
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[
0.75,
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0.5
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[
0.25,
0,
0.25
],
[
0.5,
0.25,
0.25
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[
0.75,
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0.5
],
[
0.75,
0.5,
0.75
],
[
0.5,
0.25,
0.75
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[
0.75,
0.75,
0
],
[
0.25,
0.5,
0.75
],
[
0.5,
0.75,
0.75
],
[
0.75,
0.25,
0
],
[
0.14243100583553314,
0.35756900906562805,
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[
0.14243100583553314,
0.6424310207366943,
0.6424310207366943
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[
0.35756900906562805,
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[
0.14243100583553314,
0.8575689792633057,
0.8575689792633057
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[
0.14243100583553314,
0.14243100583553314,
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[
0.35756900906562805,
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0.6424310207366943
],
[
0.35756900906562805,
0.8575689792633057,
0.6424310207366943
],
[
0.35756900906562805,
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[
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[
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0.14243100583553314
],
[
0.35756900906562805,
0.8575689792633057,
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[
0.14243100583553314,
0.35756900906562805,
0.35756900906562805
],
[
0.14243100583553314,
0.6424310207366943,
0.35756900906562805
],
[
0.35756900906562805,
0.6424310207366943,
0.14243100583553314
],
[
0.35756900906562805,
0.35756900906562805,
0.14243100583553314
],
[
0.35756900906562805,
0.14243100583553314,
0.35756900906562805
],
[
0.6424310207366943,
0.35756900906562805,
0.14243100583553314
],
[
0.6424310207366943,
0.6424310207366943,
0.14243100583553314
],
[
0.8575689792633057,
0.35756900906562805,
0.35756900906562805
],
[
0.6424310207366943,
0.8575689792633057,
0.35756900906562805
],
[
0.6424310207366943,
0.14243100583553314,
0.35756900906562805
],
[
0.8575689792633057,
0.14243100583553314,
0.14243100583553314
],
[
0.8575689792633057,
0.8575689792633057,
0.14243100583553314
],
[
0.8575689792633057,
0.6424310207366943,
0.35756900906562805
],
[
0.6424310207366943,
0.8575689792633057,
0.6424310207366943
],
[
0.6424310207366943,
0.14243100583553314,
0.6424310207366943
],
[
0.8575689792633057,
0.8575689792633057,
0.8575689792633057
],
[
0.6424310207366943,
0.35756900906562805,
0.8575689792633057
],
[
0.6424310207366943,
0.6424310207366943,
0.8575689792633057
],
[
0.8575689792633057,
0.6424310207366943,
0.6424310207366943
],
[
0.8575689792633057,
0.35756900906562805,
0.6424310207366943
],
[
0.8575689792633057,
0.14243100583553314,
0.8575689792633057
]
] |
{
"a": 9.019133567810059,
"b": 9.019133567810059,
"c": 9.019133567810059,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Cu3O4
|
hard_negative
| false
| null | 0
| 0.07972
| -0.798134
| true
|
[
"oxide",
"metallic"
] | null |
mp-1147761
|
[
"O",
"Cu"
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
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
] | 60
| 2
|
[
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0.7575539946556091
],
[
0.7424460053443909,
0,
0
],
[
0.25755399465560913,
0,
0
],
[
0.5,
0.7575539946556091,
0
],
[
0.5,
0.24244600534439087,
0
],
[
0.25,
0.75,
0.75
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[
0,
0,
0.7424460053443909
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[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.25755399465560913
],
[
0.7424460053443909,
0.5,
0.5
],
[
0.25755399465560913,
0.5,
0.5
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[
0.5,
0.25755399465560913,
0.5
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[
0.5,
0.7424460053443909,
0.5
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[
0.25,
0.25,
0.25
],
[
0,
0.5,
0.24244600534439087
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[
0.75,
0.25,
0.25
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[
0,
0,
0.25755399465560913
],
[
0.24244600534439087,
0,
0.5
],
[
0.7575539946556091,
0,
0.5
],
[
0,
0.7575539946556091,
0.5
],
[
0,
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0.5
],
[
0.75,
0.75,
0.25
],
[
0.5,
0,
0.24244600534439087
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0.7575539946556091
],
[
0.24244600534439087,
0.5,
0
],
[
0.7575539946556091,
0.5,
0
],
[
0,
0.25755399465560913,
0
],
[
0,
0.7424460053443909,
0
],
[
0.75,
0.25,
0.75
],
[
0.5,
0.5,
0.7424460053443909
],
[
0.75,
0,
0.75
],
[
0.25,
0.75,
0
],
[
0,
0.25,
0.75
],
[
0.25,
0,
0.75
],
[
0.25,
0.25,
0
],
[
0,
0.75,
0.75
],
[
0,
0,
0
],
[
0.75,
0.5,
0.25
],
[
0.25,
0.25,
0.5
],
[
0,
0.75,
0.25
],
[
0.25,
0.5,
0.25
],
[
0.25,
0.75,
0.5
],
[
0,
0.25,
0.25
],
[
0,
0.5,
0.5
],
[
0.25,
0,
0.25
],
[
0.75,
0.75,
0.5
],
[
0.5,
0.25,
0.25
],
[
0.75,
0,
0.25
],
[
0.75,
0.25,
0.5
],
[
0.5,
0.75,
0.25
],
[
0.5,
0,
0.5
],
[
0.25,
0.5,
0.75
],
[
0.75,
0.25,
0
],
[
0.5,
0.75,
0.75
],
[
0.75,
0.5,
0.75
],
[
0.75,
0.75,
0
],
[
0.5,
0.25,
0.75
],
[
0.5,
0.5,
0
]
] |
{
"a": 8.39463996887207,
"b": 8.39463996887207,
"c": 8.39463996887207,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Cu8O7
|
hard_negative
| false
| null | 0
| 0.212412
| -0.670725
| true
|
[
"oxide",
"metallic"
] | null |
mp-11489
|
[
"Li",
"Pd"
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
46,
46,
46,
46
] | 16
| 2
|
[
[
0,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
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": 6.130218505859375,
"b": 6.130218505859375,
"c": 6.130218505859375,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Li3Pd
|
hard_negative
| true
| 12
| 0
| 0.007513
| -0.270817
| true
|
[
"li",
"metallic"
] | null |
mp-11523
|
[
"Ni",
"Sn"
] |
[
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
50,
50,
50,
50
] | 16
| 2
|
[
[
0.5,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.864660263061523,
"b": 5.864660263061523,
"c": 5.864660263061523,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Ni3Sn
|
hard_negative
| false
| null | 0
| 0.049267
| -0.136596
| true
|
[
"metallic"
] | null |
mp-1153
|
[
"Li",
"S"
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
16,
16,
16,
16
] | 12
| 2
|
[
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
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": 5.67033576965332,
"b": 5.67033576965332,
"c": 5.67033576965332,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Li2S
|
electrolyte_relevant
| true
| 8
| 3.3862
| 0
| -1.503453
| false
|
[
"li",
"sulfide",
"electrolyte_candidate"
] | null |
mp-11540
|
[
"O",
"Pt"
] |
[
78,
78,
78,
78,
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": 4.625736236572266,
"b": 4.625736236572266,
"c": 4.625736236572266,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
PtO
|
hard_negative
| false
| null | 0
| 0.929424
| 0.205989
| true
|
[
"oxide",
"metallic"
] | null |
mp-11577
|
[
"Zn",
"Yb"
] |
[
70,
70,
70,
70,
30,
30,
30,
30
] | 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": 5.744450092315674,
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"c": 5.744450092315674,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
YbZn
|
hard_negative
| false
| null | 0
| 0.266932
| -0.069173
| true
|
[
"metallic"
] | null |
mp-1161
|
[
"Se",
"La"
] |
[
57,
57,
57,
57,
34,
34,
34,
34
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 6.1028900146484375,
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"c": 6.1028900146484375,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
LaSe
|
hard_negative
| false
| null | 0
| 0
| -2.263983
| true
|
[
"metallic"
] | null |
mp-1164
|
[
"C",
"Th"
] |
[
90,
90,
90,
90,
6,
6,
6,
6
] | 8
| 2
|
[
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.363386154174805,
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"c": 5.363386154174805,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
ThC
|
hard_negative
| false
| null | 0
| 0
| -0.430738
| true
|
[
"metallic"
] | null |
mp-11718
|
[
"F",
"Rb"
] |
[
37,
37,
37,
37,
9,
9,
9,
9
] | 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": 5.632283687591553,
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"c": 5.632283687591553,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
RbF
|
general_inorganic
| false
| null | 5.5244
| 0
| -2.873352
| false
|
[
"halide"
] | null |
mp-1176
|
[
"Te",
"Tb"
] |
[
65,
65,
65,
65,
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,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
]
] |
{
"a": 6.165810585021973,
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"c": 6.165810585021973,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
TbTe
|
hard_negative
| false
| null | 0
| 0.013751
| -1.536102
| true
|
[
"metallic"
] | null |
mp-1178936
|
[
"O",
"Te"
] |
[
52,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.7380719780921936
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[
0.5,
0.7619280219078064,
0
],
[
0.261927992105484,
0,
0
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[
0.5,
0,
0.7619280219078064
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[
0.5,
0.2380719929933548,
0
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[
0.7380719780921936,
0,
0
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[
0,
0.5,
0.2380719929933548
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[
0.5,
0.261927992105484,
0.5
],
[
0.261927992105484,
0.5,
0.5
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[
0.5,
0.5,
0.261927992105484
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[
0.5,
0.7380719780921936,
0.5
],
[
0.7380719780921936,
0.5,
0.5
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[
0.5,
0,
0.2380719929933548
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[
0,
0.7619280219078064,
0.5
],
[
0.7619280219078064,
0,
0.5
],
[
0,
0,
0.261927992105484
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[
0,
0.2380719929933548,
0.5
],
[
0.2380719929933548,
0,
0.5
],
[
0.5,
0.5,
0.7380719780921936
],
[
0,
0.261927992105484,
0
],
[
0.7619280219078064,
0.5,
0
],
[
0,
0.5,
0.7619280219078064
],
[
0,
0.7380719780921936,
0
],
[
0.2380719929933548,
0.5,
0
]
] |
{
"a": 7.5060858726501465,
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"c": 7.5060858726501465,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
TeO6
|
hard_negative
| false
| null | 0
| 0.895867
| 0.129193
| true
|
[
"oxide",
"metallic"
] | null |
mp-1179679
|
[
"P",
"Rb"
] |
[
37,
37,
37,
37,
15,
15,
15,
15
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
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[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 7.059385776519775,
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"c": 7.059385776519775,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
RbP
|
hard_negative
| false
| null | 0
| 0.987788
| 0.62839
| true
|
[
"metallic"
] | null |
mp-1180622
|
[
"P",
"K"
] |
[
19,
19,
19,
19,
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": 6.732100009918213,
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"c": 6.732100009918213,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
KP
|
hard_negative
| false
| null | 0
| 1.008723
| 0.472135
| true
|
[
"metallic"
] | null |
mp-1183138
|
[
"H",
"Al"
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
1,
1,
1,
1
] | 16
| 2
|
[
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.25
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[
0.25,
0.25,
0.25
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[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
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[
0.75,
0.75,
0.25
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[
0,
0,
0.5
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[
0.75,
0.75,
0.75
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[
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": 6.169549942016602,
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"c": 6.169549942016602,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Al3H
|
hard_negative
| false
| null | 0
| 0.413076
| 0.388532
| true
|
[
"metallic"
] | null |
mp-1183146
|
[
"B",
"Au"
] |
[
5,
5,
5,
5,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
]
] |
{
"a": 6.390575885772705,
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"c": 6.390575885772705,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
BAu3
|
hard_negative
| false
| null | 0
| 0.876944
| 0.876944
| true
|
[
"metallic"
] | null |
mp-1183156
|
[
"Rh",
"Ag"
] |
[
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
45,
45,
45,
45
] | 16
| 2
|
[
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 6.4958062171936035,
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"c": 6.4958062171936035,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Ag3Rh
|
hard_negative
| false
| null | 0
| 0.228925
| 0.228925
| true
|
[
"metallic"
] | null |
mp-1183177
|
[
"Ag",
"W"
] |
[
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
74,
74,
74,
74
] | 16
| 2
|
[
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 6.511072158813477,
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"c": 6.511072158813477,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Ag3W
|
hard_negative
| false
| null | 0
| 0.86766
| 0.86766
| true
|
[
"metallic"
] | null |
mp-1183184
|
[
"As",
"W"
] |
[
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
74,
74,
74,
74
] | 16
| 2
|
[
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 6.463347911834717,
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"c": 6.463347911834717,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
As3W
|
hard_negative
| false
| null | 0
| 0.664556
| 0.606575
| true
|
[
"metallic"
] | null |
mp-1183236
|
[
"Yb",
"Ac"
] |
[
89,
89,
89,
89,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70
] | 16
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
]
] |
{
"a": 8.100647926330566,
"b": 8.100647926330566,
"c": 8.100647926330566,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
AcYb3
|
hard_negative
| false
| null | 0
| 0.097318
| 0.097318
| true
|
[
"metallic"
] | null |
mp-1183255
|
[
"Nb",
"Ac"
] |
[
89,
89,
89,
89,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
]
] |
{
"a": 7.061920166015625,
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"c": 7.061920166015625,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
AcNb3
|
hard_negative
| false
| null | 0
| 0.585144
| 0.585144
| true
|
[
"metallic"
] | null |
mp-1183316
|
[
"Mo",
"Ba"
] |
[
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
42,
42,
42,
42
] | 16
| 2
|
[
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 8.79514217376709,
"b": 8.79514217376709,
"c": 8.79514217376709,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Ba3Mo
|
hard_negative
| false
| null | 0
| 0.890393
| 0.890393
| true
|
[
"metallic"
] | null |
mp-1183322
|
[
"Nb",
"Ba"
] |
[
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
41,
41,
41,
41
] | 16
| 2
|
[
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 8.911955833435059,
"b": 8.911955833435059,
"c": 8.911955833435059,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Ba3Nb
|
hard_negative
| false
| null | 0
| 0.78575
| 0.78575
| true
|
[
"metallic"
] | null |
mp-1183323
|
[
"Mn",
"Ba"
] |
[
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
25,
25,
25,
25
] | 16
| 2
|
[
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 8.910134315490723,
"b": 8.910134315490723,
"c": 8.910134315490723,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Ba3Mn
|
hard_negative
| false
| null | 0
| 0.468342
| 0.468342
| true
|
[
"metallic"
] | null |
mp-1183324
|
[
"Sr",
"Ba"
] |
[
56,
56,
56,
56,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38
] | 16
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
]
] |
{
"a": 9.750057220458984,
"b": 9.750057220458984,
"c": 9.750057220458984,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
BaSr3
|
hard_negative
| false
| null | 0
| 0.015435
| 0.011972
| true
|
[
"metallic"
] | null |
mp-1183328
|
[
"Mg",
"Ba"
] |
[
56,
56,
56,
56,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
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
],
[
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
]
] |
{
"a": 7.830891132354736,
"b": 7.830891132354736,
"c": 7.830891132354736,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
BaMg3
|
hard_negative
| false
| null | 0
| 0.069116
| 0.018292
| true
|
[
"metallic"
] | null |
mp-1183330
|
[
"Sr",
"Ba"
] |
[
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
38,
38,
38,
38
] | 16
| 2
|
[
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 10.025642395019531,
"b": 10.025642395019531,
"c": 10.025642395019531,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Ba3Sr
|
hard_negative
| false
| null | 0
| 0.003519
| 0.002364
| true
|
[
"metallic"
] | null |
mp-1183350
|
[
"Ba",
"Eu"
] |
[
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
63,
63,
63,
63
] | 16
| 2
|
[
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 9.889041900634766,
"b": 9.889041900634766,
"c": 9.889041900634766,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Ba3Eu
|
hard_negative
| false
| null | 0
| 0.034674
| 0.034674
| true
|
[
"metallic"
] | null |
mp-1183358
|
[
"Ba",
"Re"
] |
[
56,
56,
56,
56,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] | 16
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
]
] |
{
"a": 6.66837215423584,
"b": 6.66837215423584,
"c": 6.66837215423584,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
BaRe3
|
hard_negative
| false
| null | 0
| 1.477451
| 1.477451
| true
|
[
"metallic"
] | null |
mp-1183367
|
[
"Ba",
"Eu"
] |
[
56,
56,
56,
56,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63
] | 16
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
]
] |
{
"a": 9.191264152526855,
"b": 9.191264152526855,
"c": 9.191264152526855,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
BaEu3
|
hard_negative
| false
| null | 0
| 0.071018
| 0.071018
| true
|
[
"metallic"
] | null |
mp-1183399
|
[
"Ba",
"Yb"
] |
[
56,
56,
56,
56,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70
] | 16
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 8.223788261413574,
"b": 8.223788261413574,
"c": 8.223788261413574,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
BaYb3
|
hard_negative
| false
| null | 0
| 0.335711
| 0.335711
| true
|
[
"metallic"
] | null |
mp-1183404
|
[
"Be",
"Cu"
] |
[
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
29,
29,
29,
29
] | 16
| 2
|
[
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.195405006408691,
"b": 5.195405006408691,
"c": 5.195405006408691,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Be3Cu
|
hard_negative
| false
| null | 0
| 0.06307
| -0.042211
| true
|
[
"metallic"
] | null |
mp-1183462
|
[
"Ca",
"Au"
] |
[
20,
20,
20,
20,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
]
] |
{
"a": 6.863663673400879,
"b": 6.863663673400879,
"c": 6.863663673400879,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
CaAu3
|
hard_negative
| false
| null | 0
| 0.062354
| -0.551222
| true
|
[
"metallic"
] | null |
mp-1183465
|
[
"Pb",
"Bi"
] |
[
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
82,
82,
82,
82
] | 16
| 2
|
[
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 7.957522869110107,
"b": 7.957522869110107,
"c": 7.957522869110107,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Bi3Pb
|
hard_negative
| false
| null | 0
| 0.094249
| 0.094249
| true
|
[
"metallic"
] | null |
mp-1183471
|
[
"Ca",
"Ag"
] |
[
20,
20,
20,
20,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47
] | 16
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
]
] |
{
"a": 6.9031081199646,
"b": 6.9031081199646,
"c": 6.9031081199646,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
CaAg3
|
hard_negative
| false
| null | 0
| 0.079728
| -0.156123
| true
|
[
"metallic"
] | null |
mp-1183485
|
[
"Ca",
"Mn"
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
25,
25,
25,
25
] | 16
| 2
|
[
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0.75,
0.75
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[
0.25,
0.25,
0.75
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[
0.5,
0,
0
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[
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0.25,
0.25
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[
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0.25
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[
0.5,
0.5,
0.5
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[
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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,
0.5
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[
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0.75
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[
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0.75,
0.75
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[
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0.5,
0
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[
0,
0,
0
],
[
0,
0.5,
0.5
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[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
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"alpha": 90,
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}
| 225
|
Ca3Mn
|
hard_negative
| false
| null | 0
| 0.368257
| 0.368257
| true
|
[
"metallic"
] | null |
mp-1183486
|
[
"Ca",
"Ac"
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
89,
89,
89,
89
] | 16
| 2
|
[
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0.75
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[
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0.75
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[
0.5,
0,
0
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0.25
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[
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[
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0.5
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[
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[
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0.25
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[
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0.5
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[
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[
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0.75
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[
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0.5,
0
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[
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0,
0
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[
0,
0.5,
0.5
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[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
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"alpha": 90,
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"gamma": 90
}
| 225
|
Ca3Ac
|
hard_negative
| false
| null | 0
| 0.051938
| 0.051938
| true
|
[
"metallic"
] | null |
mp-1183487
|
[
"Ca",
"Y"
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
39,
39,
39,
39
] | 16
| 2
|
[
[
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[
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0.75
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[
0.5,
0,
0
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0.25
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[
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[
0.5,
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0.5
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[
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[
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0.25
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[
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0.5
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[
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[
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0.75
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[
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0.5,
0
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[
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0,
0
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[
0,
0.5,
0.5
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[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
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"alpha": 90,
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"gamma": 90
}
| 225
|
Ca3Y
|
hard_negative
| false
| null | 0
| 0.122563
| 0.122563
| true
|
[
"metallic"
] | null |
mp-1183491
|
[
"Ca",
"Nd"
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
60,
60,
60,
60
] | 16
| 2
|
[
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[
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0.75
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[
0.5,
0,
0
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0.25
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[
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0.5
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[
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[
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0.25
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[
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0.5
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[
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[
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[
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0.5,
0
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[
0,
0,
0
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[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 8.546154022216797,
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"alpha": 90,
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"gamma": 90
}
| 225
|
Ca3Nd
|
hard_negative
| false
| null | 0
| 0.088627
| 0.088627
| true
|
[
"metallic"
] | null |
mp-1183492
|
[
"Au",
"Bi"
] |
[
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
79,
79,
79,
79
] | 16
| 2
|
[
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[
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[
0.5,
0,
0
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0.25
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[
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[
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0.5
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[
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[
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0.25
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[
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0.5
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[
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[
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[
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0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 7.697259902954102,
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"alpha": 90,
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}
| 225
|
Bi3Au
|
hard_negative
| false
| null | 0
| 0.165809
| 0.165809
| true
|
[
"metallic"
] | null |
mp-1183494
|
[
"Ca",
"Sm"
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
62,
62,
62,
62
] | 16
| 2
|
[
[
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0.75
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[
0.25,
0.25,
0.75
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[
0.5,
0,
0
],
[
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0.25
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[
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[
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0.5
],
[
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[
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0.25,
0.25
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[
0,
0,
0.5
],
[
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0.25,
0.75
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[
0.75,
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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": 8.510680198669434,
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"alpha": 90,
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"gamma": 90
}
| 225
|
Ca3Sm
|
hard_negative
| false
| null | 0
| 0.103896
| 0.103896
| true
|
[
"metallic"
] | null |
mp-1183509
|
[
"Ca",
"Pm"
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
61,
61,
61,
61
] | 16
| 2
|
[
[
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0.75,
0.75
],
[
0.25,
0.25,
0.75
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[
0.5,
0,
0
],
[
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0.25
],
[
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0.25
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[
0.5,
0.5,
0.5
],
[
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0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
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0.25,
0.75
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[
0.75,
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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": 8.540504455566406,
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"alpha": 90,
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"gamma": 90
}
| 225
|
Ca3Pm
|
hard_negative
| false
| null | 0
| 0.097182
| 0.097182
| true
|
[
"metallic"
] | null |
mp-1183510
|
[
"Ca",
"Os"
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
76,
76,
76,
76
] | 16
| 2
|
[
[
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0.75,
0.75
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[
0.25,
0.25,
0.75
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[
0.5,
0,
0
],
[
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0.25,
0.25
],
[
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0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.75
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[
0.75,
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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": 7.377091884613037,
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"c": 7.377091884613037,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Ca3Os
|
hard_negative
| false
| null | 0
| 0.415914
| 0.415914
| true
|
[
"metallic"
] | null |
mp-1183533
|
[
"Ca",
"U"
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
92,
92,
92,
92
] | 16
| 2
|
[
[
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0.75,
0.75
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[
0.25,
0.25,
0.75
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[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
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0.25,
0.75
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[
0.75,
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0.75
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[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
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"alpha": 90,
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"gamma": 90
}
| 225
|
Ca3U
|
hard_negative
| false
| null | 0
| 0.674264
| 0.674264
| true
|
[
"metallic"
] | null |
mp-1183578
|
[
"H",
"Ca"
] |
[
20,
20,
20,
20,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16
| 2
|
[
[
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0,
0
],
[
0.5,
0.5,
0.5
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[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
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0.75
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[
0.25,
0.25,
0.75
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[
0,
0,
0
],
[
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0.25
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[
0.25,
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0.25
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[
0,
0.5,
0.5
],
[
0.75,
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0.25
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[
0.75,
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0.25
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[
0.5,
0,
0.5
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[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0
]
] |
{
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"c": 5.276247978210449,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
CaH3
|
hard_negative
| false
| null | 0
| 0.304695
| -0.195466
| true
|
[
"metallic"
] | null |
mp-1183594
|
[
"Ca",
"Yb"
] |
[
20,
20,
20,
20,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70
] | 16
| 2
|
[
[
0,
0,
0
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[
0,
0.5,
0.5
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[
0.5,
0,
0.5
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[
0.5,
0.5,
0
],
[
0.25,
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0.75
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[
0.25,
0.25,
0.75
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[
0.5,
0,
0
],
[
0.25,
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0.25
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[
0.25,
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0.25
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[
0.5,
0.5,
0.5
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[
0.75,
0.75,
0.25
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[
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0.25
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[
0,
0,
0.5
],
[
0.75,
0.25,
0.75
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[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
]
] |
{
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"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
CaYb3
|
hard_negative
| false
| null | 0
| 0.189356
| 0.189356
| true
|
[
"metallic"
] | null |
mp-1183630
|
[
"Fe",
"Cd"
] |
[
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
26,
26,
26,
26
] | 16
| 2
|
[
[
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0.75
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[
0.25,
0.25,
0.75
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[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
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0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
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[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
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"c": 6.732016086578369,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Cd3Fe
|
hard_negative
| false
| null | 0
| 0.359889
| 0.359889
| true
|
[
"metallic"
] | null |
mp-1183639
|
[
"Cd",
"Hg"
] |
[
48,
48,
48,
48,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80
] | 16
| 2
|
[
[
0,
0,
0
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[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
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[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
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[
0.25,
0.25,
0.75
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[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
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[
0.25,
0.75,
0.25
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[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
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[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
]
] |
{
"a": 7.34575080871582,
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"c": 7.34575080871582,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
CdHg3
|
hard_negative
| false
| null | 0
| 0.036664
| 0.036664
| true
|
[
"metallic"
] | null |
mp-1183671
|
[
"Ca",
"Eu"
] |
[
20,
20,
20,
20,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63
] | 16
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
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[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
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[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
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[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
]
] |
{
"a": 8.929981231689453,
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"c": 8.929981231689453,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
CaEu3
|
hard_negative
| false
| null | 0
| 0.036653
| 0.036653
| true
|
[
"metallic"
] | null |
mp-1183674
|
[
"Cd",
"In"
] |
[
48,
48,
48,
48,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49
] | 16
| 2
|
[
[
0,
0,
0
],
[
0,
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0.5
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[
0.5,
0,
0.5
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[
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0
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[
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0.5,
0,
0
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[
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0.25
],
[
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0.25
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[
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0.5,
0.5
],
[
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0.25
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[
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0.25
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[
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0,
0.5
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[
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0.25,
0.75
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[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
]
] |
{
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"alpha": 90,
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"gamma": 90
}
| 225
|
CdIn3
|
hard_negative
| false
| null | 0
| 0.06416
| 0.06416
| true
|
[
"metallic"
] | null |
mp-1183682
|
[
"Cr",
"As"
] |
[
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
33,
33,
33,
33
] | 16
| 2
|
[
[
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0.75
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[
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[
0.5,
0,
0
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0.25
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[
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0.5
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[
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[
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0.25
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[
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[
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0
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[
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0
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[
0,
0.5,
0.5
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[
0.5,
0,
0.5
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[
0.5,
0.5,
0
]
] |
{
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"alpha": 90,
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"gamma": 90
}
| 225
|
Cr3As
|
hard_negative
| false
| null | 0
| 0.235912
| 0.143106
| true
|
[
"metallic"
] | null |
mp-1183683
|
[
"H",
"Co"
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
1,
1,
1,
1
] | 16
| 2
|
[
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[
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[
0.5,
0,
0
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0.25
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0.5
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[
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[
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0.25
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[
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0.5
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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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[
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0
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[
0,
0.5,
0.5
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[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
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"alpha": 90,
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"gamma": 90
}
| 225
|
Co3H
|
hard_negative
| false
| null | 0
| 0.552222
| 0.526251
| true
|
[
"metallic"
] | null |
mp-1183689
|
[
"Cl",
"Co"
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
17,
17,
17,
17
] | 16
| 2
|
[
[
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0.75
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[
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0.75
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[
0.5,
0,
0
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0.25
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[
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0.5
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[
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[
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0.25
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[
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[
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[
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0
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[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
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"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Co3Cl
|
hard_negative
| false
| null | 0
| 0.941123
| 0.587585
| true
|
[
"halide",
"metallic"
] | null |
mp-1183707
|
[
"Co",
"Mo"
] |
[
27,
27,
27,
27,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 16
| 2
|
[
[
0,
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0
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[
0,
0.5,
0.5
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[
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0,
0.5
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0
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[
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[
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0.75
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[
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0
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[
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0.25
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[
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0.25
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[
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0.5
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[
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[
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0.25
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[
0,
0,
0.5
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[
0.75,
0.25,
0.75
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[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
]
] |
{
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"alpha": 90,
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"gamma": 90
}
| 225
|
CoMo3
|
hard_negative
| false
| null | 0
| 0.218594
| 0.218594
| true
|
[
"metallic"
] | null |
mp-1183881
|
[
"Cr",
"Eu"
] |
[
63,
63,
63,
63,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24
] | 16
| 2
|
[
[
0,
0,
0
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[
0,
0.5,
0.5
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[
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0,
0.5
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0
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[
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[
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[
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0
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[
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0.25
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[
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[
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0.5
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[
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[
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0.25
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[
0,
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0.5
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[
0.75,
0.25,
0.75
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[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
]
] |
{
"a": 6.981773853302002,
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"alpha": 90,
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}
| 225
|
EuCr3
|
hard_negative
| false
| null | 0
| 1.249976
| 1.249976
| true
|
[
"metallic"
] | null |
mp-1183900
|
[
"Co",
"Pb"
] |
[
27,
27,
27,
27,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16
| 2
|
[
[
0,
0,
0
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[
0,
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[
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0.5
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0
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[
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0.75
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[
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0
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[
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[
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[
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0.5
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[
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0.25
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[
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0.5
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[
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0.25,
0.75
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[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
]
] |
{
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"alpha": 90,
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}
| 225
|
CoPb3
|
hard_negative
| false
| null | 0
| 0.574858
| 0.574858
| true
|
[
"metallic"
] | null |
mp-1183935
|
[
"Ca",
"Cs"
] |
[
55,
55,
55,
55,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20
] | 16
| 2
|
[
[
0,
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0
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[
0,
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0.5
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[
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0,
0.5
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[
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0
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[
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[
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0.75
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[
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0,
0
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[
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0.25
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[
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[
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0.5
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[
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[
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[
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[
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0.25,
0.75
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[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
]
] |
{
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"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
CsCa3
|
hard_negative
| false
| null | 0
| 0.260059
| 0.260059
| true
|
[
"metallic"
] | null |
mp-1183948
|
[
"Cs",
"Ba"
] |
[
55,
55,
55,
55,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56
] | 16
| 2
|
[
[
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0
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[
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[
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0.5
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[
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0
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[
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[
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0.75
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[
0.5,
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0
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[
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0.25
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[
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[
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0.5
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[
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0.25
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[
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0.25
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[
0,
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0.5
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[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
]
] |
{
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"alpha": 90,
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}
| 225
|
CsBa3
|
hard_negative
| false
| null | 0
| 0.165976
| 0.165976
| true
|
[
"metallic"
] | null |
mp-1183970
|
[
"Cu",
"W"
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
74,
74,
74,
74
] | 16
| 2
|
[
[
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0.75
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[
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0.75
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[
0.5,
0,
0
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[
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0.25
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[
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[
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0.5
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[
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[
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0.25
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[
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0.5
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[
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[
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0.75
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[
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0.5,
0
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[
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0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
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"alpha": 90,
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"gamma": 90
}
| 225
|
Cu3W
|
hard_negative
| false
| null | 0
| 0.440532
| 0.440532
| true
|
[
"metallic"
] | null |
mp-1183979
|
[
"Ga",
"As"
] |
[
31,
31,
31,
31,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 16
| 2
|
[
[
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0
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[
0,
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[
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0.5
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[
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0
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[
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[
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[
0.5,
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0
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[
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0.25
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[
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[
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0.5
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[
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[
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0.25
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[
0,
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0.5
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[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
]
] |
{
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"alpha": 90,
"beta": 90,
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}
| 225
|
GaAs3
|
hard_negative
| false
| null | 0
| 0.506055
| 0.282917
| true
|
[
"metallic"
] | null |
mp-1183982
|
[
"Si",
"Ga"
] |
[
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
14,
14,
14,
14
] | 16
| 2
|
[
[
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0.75,
0.75
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[
0.25,
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0.75
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[
0.5,
0,
0
],
[
0.25,
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0.25
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[
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0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
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[
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0.25
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[
0,
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0.5
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[
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0.75
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[
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0.75
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[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
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"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Ga3Si
|
hard_negative
| false
| null | 0
| 0.21038
| 0.21038
| true
|
[
"metallic"
] | null |
mp-1183985
|
[
"Ga",
"Ge"
] |
[
31,
31,
31,
31,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 16
| 2
|
[
[
0,
0,
0
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[
0,
0.5,
0.5
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[
0.5,
0,
0.5
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[
0.5,
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0
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[
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[
0.25,
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0.75
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[
0.5,
0,
0
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[
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0.25
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[
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0.25
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[
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0.5
],
[
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0.75,
0.25
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[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
]
] |
{
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"alpha": 90,
"beta": 90,
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}
| 225
|
GaGe3
|
hard_negative
| false
| null | 0
| 0.259439
| 0.259439
| true
|
[
"metallic"
] | null |
mp-1183986
|
[
"Ga",
"Sn"
] |
[
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
50,
50,
50,
50
] | 16
| 2
|
[
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
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0.25
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[
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[
0.5,
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0.5
],
[
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[
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0.25
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[
0,
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0.5
],
[
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0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 6.933259010314941,
"b": 6.933259010314941,
"c": 6.933259010314941,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Ga3Sn
|
hard_negative
| false
| null | 0
| 0.226534
| 0.226534
| true
|
[
"metallic"
] | null |
mp-1183987
|
[
"Ga",
"Hg"
] |
[
31,
31,
31,
31,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80
] | 16
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
]
] |
{
"a": 7.380646228790283,
"b": 7.380646228790283,
"c": 7.380646228790283,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
GaHg3
|
hard_negative
| false
| null | 0
| 0.069224
| 0.069224
| true
|
[
"metallic"
] | null |
mp-1184002
|
[
"Sr",
"Cs"
] |
[
55,
55,
55,
55,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38
] | 16
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
]
] |
{
"a": 9.996795654296875,
"b": 9.996795654296875,
"c": 9.996795654296875,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
CsSr3
|
hard_negative
| false
| null | 0
| 0.175546
| 0.175546
| true
|
[
"metallic"
] | null |
mp-1184012
|
[
"Cs",
"Yb"
] |
[
55,
55,
55,
55,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70
] | 16
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
]
] |
{
"a": 8.307093620300293,
"b": 8.307093620300293,
"c": 8.307093620300293,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
CsYb3
|
hard_negative
| false
| null | 0
| 0.783201
| 0.783201
| true
|
[
"metallic"
] | null |
mp-1184047
|
[
"Cs",
"Np"
] |
[
55,
55,
55,
55,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93
] | 16
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
]
] |
{
"a": 6.988530158996582,
"b": 6.988530158996582,
"c": 6.988530158996582,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
CsNp3
|
hard_negative
| false
| null | 0
| 1.917267
| 1.917267
| true
|
[
"metallic"
] | null |
mp-1184071
|
[
"Dy",
"Ta"
] |
[
66,
66,
66,
66,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73
] | 16
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
]
] |
{
"a": 6.874929904937744,
"b": 6.874929904937744,
"c": 6.874929904937744,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
DyTa3
|
hard_negative
| false
| null | 0
| 0.395683
| 0.395683
| true
|
[
"metallic"
] | null |
mp-1184098
|
[
"V",
"Dy"
] |
[
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
23,
23,
23,
23
] | 16
| 2
|
[
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 7.5775980949401855,
"b": 7.5775980949401855,
"c": 7.5775980949401855,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Dy3V
|
hard_negative
| false
| null | 0
| 0.321589
| 0.321589
| true
|
[
"metallic"
] | null |
mp-1184218
|
[
"Ga",
"Pt"
] |
[
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
78,
78,
78,
78
] | 16
| 2
|
[
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 6.475245952606201,
"b": 6.475245952606201,
"c": 6.475245952606201,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Ga3Pt
|
hard_negative
| false
| null | 0
| 0.285959
| -0.164991
| true
|
[
"metallic"
] | null |
mp-1184224
|
[
"Ga",
"Sb"
] |
[
31,
31,
31,
31,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 16
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
]
] |
{
"a": 7.461190223693848,
"b": 7.461190223693848,
"c": 7.461190223693848,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
GaSb3
|
hard_negative
| false
| null | 0
| 0.189582
| 0.074946
| true
|
[
"metallic"
] | null |
mp-1184226
|
[
"Ga",
"Ag"
] |
[
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
47,
47,
47,
47
] | 16
| 2
|
[
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 6.708826065063477,
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"c": 6.708826065063477,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Ga3Ag
|
hard_negative
| false
| null | 0
| 0.072945
| 0.065323
| true
|
[
"metallic"
] | null |
mp-1184236
|
[
"Ga",
"Sn"
] |
[
31,
31,
31,
31,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 16
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
]
] |
{
"a": 7.411913871765137,
"b": 7.411913871765137,
"c": 7.411913871765137,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
GaSn3
|
hard_negative
| false
| null | 0
| 0.078919
| 0.078919
| true
|
[
"metallic"
] | null |
mp-1184254
|
[
"Ga",
"Pd"
] |
[
31,
31,
31,
31,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 16
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
]
] |
{
"a": 6.178705215454102,
"b": 6.178705215454102,
"c": 6.178705215454102,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
GaPd3
|
hard_negative
| false
| null | 0
| 0.063439
| -0.435699
| true
|
[
"metallic"
] | null |
mp-1184260
|
[
"Fe",
"Cu"
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
29,
29,
29,
29
] | 16
| 2
|
[
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.616037845611572,
"b": 5.616037845611572,
"c": 5.616037845611572,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Fe3Cu
|
hard_negative
| false
| null | 0
| 0.180964
| 0.180964
| true
|
[
"metallic"
] | null |
mp-1184300
|
[
"Mg",
"Eu"
] |
[
63,
63,
63,
63,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 7.492099285125732,
"b": 7.492099285125732,
"c": 7.492099285125732,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
EuMg3
|
hard_negative
| false
| null | 0
| 0.022487
| -0.041933
| true
|
[
"metallic"
] | null |
mp-1184307
|
[
"Fe",
"Te"
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
52,
52,
52,
52
] | 16
| 2
|
[
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.5,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 6.024730205535889,
"b": 6.024730205535889,
"c": 6.024730205535889,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Fe3Te
|
hard_negative
| false
| null | 0
| 0.305301
| 0.132053
| true
|
[
"metallic"
] | null |
mp-1184312
|
[
"Mg",
"Eu"
] |
[
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
12,
12,
12,
12
] | 16
| 2
|
[
[
0.25,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0,
0.5,
0
],
[
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": 8.410690307617188,
"b": 8.410690307617188,
"c": 8.410690307617188,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Eu3Mg
|
hard_negative
| false
| null | 0
| 0.063797
| 0.031587
| true
|
[
"metallic"
] | null |
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