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-1105551
|
[
"Rh",
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|
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}
| 193
|
Tb5Rh3
|
hard_negative
| false
| null | 0
| 0.014365
| -0.693206
| true
|
[
"metallic"
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mp-1105552
|
[
"Ga",
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] |
{
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}
| 193
|
Nb5Ga3
|
hard_negative
| false
| null | 0
| 0.095998
| -0.327316
| true
|
[
"metallic"
] | null |
mp-1105600
|
[
"Lu",
"Ir"
] |
[
71,
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71,
71,
71,
71,
71,
71,
71,
71,
77,
77,
77,
77,
77,
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| 2
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] |
{
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"alpha": 90,
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"gamma": 120
}
| 193
|
Lu5Ir3
|
hard_negative
| false
| null | 0
| 0
| -0.88448
| true
|
[
"metallic"
] | null |
mp-1105737
|
[
"Ge",
"Dy"
] |
[
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66,
66,
66,
66,
66,
66,
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32,
32,
32,
32,
32,
32
] | 16
| 2
|
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{
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"alpha": 90,
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"gamma": 120
}
| 193
|
Dy5Ge3
|
hard_negative
| false
| null | 0
| 0
| -0.920331
| true
|
[
"metallic"
] | null |
mp-1105825
|
[
"Tb",
"Pb"
] |
[
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65,
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65,
65,
65,
65,
65,
65,
65,
82,
82,
82,
82,
82,
82
] | 16
| 2
|
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] |
{
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"gamma": 120
}
| 193
|
Tb5Pb3
|
hard_negative
| false
| null | 0
| 0
| -0.540934
| true
|
[
"metallic"
] | null |
mp-1105838
|
[
"Nd",
"Bi"
] |
[
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
83,
83,
83,
83,
83,
83
] | 16
| 2
|
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0,
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] |
{
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"alpha": 90,
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}
| 193
|
Nd5Bi3
|
hard_negative
| false
| null | 0
| 0
| -0.771224
| true
|
[
"metallic"
] | null |
mp-1105843
|
[
"Sn",
"Ce"
] |
[
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
50,
50,
50,
50,
50,
50
] | 16
| 2
|
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] |
{
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}
| 193
|
Ce5Sn3
|
hard_negative
| false
| null | 0
| 0.048611
| -0.481256
| true
|
[
"metallic"
] | null |
mp-1105869
|
[
"Tm",
"Pt"
] |
[
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
78,
78,
78,
78,
78,
78
] | 16
| 2
|
[
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] |
{
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}
| 193
|
Tm5Pt3
|
hard_negative
| false
| null | 0
| 0.032597
| -1.156017
| true
|
[
"metallic"
] | null |
mp-1105871
|
[
"Lu",
"Pb"
] |
[
71,
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71,
71,
71,
71,
71,
71,
71,
71,
82,
82,
82,
82,
82,
82
] | 16
| 2
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] |
{
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}
| 193
|
Lu5Pb3
|
hard_negative
| false
| null | 0
| 0
| -0.463796
| true
|
[
"metallic"
] | null |
mp-1105896
|
[
"La",
"Pb"
] |
[
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57,
57,
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57,
57,
57,
57,
82,
82,
82,
82,
82,
82
] | 16
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] |
{
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}
| 193
|
La5Pb3
|
hard_negative
| false
| null | 0
| 0
| -0.552161
| true
|
[
"metallic"
] | null |
mp-1105908
|
[
"Sn",
"La"
] |
[
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] | 16
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La5Sn3
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hard_negative
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mp-1105949
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Eu5Sb3
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hard_negative
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mp-1105962
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[
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La5Bi3
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hard_negative
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mp-1105965
|
[
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Er5Tl3
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hard_negative
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mp-1105989
|
[
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Lu5Ge3
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hard_negative
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[
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mp-1106024
|
[
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Eu5As3
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hard_negative
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mp-1106032
|
[
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Ho5Ge3
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hard_negative
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mp-1106084
|
[
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| 193
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La5Sb3
|
hard_negative
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[
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mp-1106145
|
[
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Ce5Si3
|
hard_negative
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[
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mp-1106152
|
[
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| 193
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Nd5Pb3
|
hard_negative
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[
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mp-1106169
|
[
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| 193
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Zr5Ga3
|
hard_negative
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[
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mp-1106250
|
[
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{
"a": 9.190631866455078,
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"c": 6.648385047912598,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Gd5Pb3
|
hard_negative
| false
| null | 0
| 0
| -0.647988
| true
|
[
"metallic"
] | null |
mp-1106258
|
[
"Sn",
"Lu"
] |
[
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
50,
50,
50,
50,
50,
50
] | 16
| 2
|
[
[
0.6666666865348816,
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0.5
],
[
0.3333333432674408,
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[
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0
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0.6666666865348816,
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0
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[
0.7627267241477966,
0.7627267241477966,
0.25
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[
0.23727329075336456,
0,
0.25
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[
0,
0.23727329075336456,
0.25
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[
0.23727329075336456,
0.23727329075336456,
0.75
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[
0.7627267241477966,
0,
0.75
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[
0,
0.7627267241477966,
0.75
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[
0.3945804238319397,
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0.25
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[
0.6054195761680603,
0,
0.25
],
[
0,
0.6054195761680603,
0.25
],
[
0.6054195761680603,
0.6054195761680603,
0.75
],
[
0.3945804238319397,
0,
0.75
],
[
0,
0.3945804238319397,
0.75
]
] |
{
"a": 8.708436965942383,
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"c": 6.368307590484619,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Lu5Sn3
|
hard_negative
| false
| null | 0
| 0
| -0.775601
| true
|
[
"metallic"
] | null |
mp-1106281
|
[
"Pb",
"Th"
] |
[
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
82,
82,
82,
82,
82,
82
] | 16
| 2
|
[
[
0.6666666865348816,
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0
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0
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0.3333333432674408,
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0.6666666865348816,
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[
0.7475904822349548,
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0.75
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[
0.2524094879627228,
0,
0.75
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[
0,
0.2524094879627228,
0.75
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[
0.2524094879627228,
0.2524094879627228,
0.25
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[
0.7475904822349548,
0,
0.25
],
[
0,
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0.25
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[
0.3878364861011505,
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0.75
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0.6121634840965271,
0,
0.75
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[
0,
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[
0.6121634840965271,
0.6121634840965271,
0.25
],
[
0.3878364861011505,
0,
0.25
],
[
0,
0.3878364861011505,
0.25
]
] |
{
"a": 9.536977767944336,
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"c": 6.578667163848877,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Th5Pb3
|
hard_negative
| false
| null | 0
| 0.045182
| -0.37739
| true
|
[
"metallic"
] | null |
mp-1106314
|
[
"Bi",
"Th"
] |
[
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
83,
83,
83,
83,
83,
83
] | 16
| 2
|
[
[
0.6666666865348816,
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0.5
],
[
0.3333333432674408,
0.6666666865348816,
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[
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0
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[
0.6666666865348816,
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0
],
[
0.7474780082702637,
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0.25
],
[
0.25252199172973633,
0,
0.25
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[
0,
0.25252199172973633,
0.25
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[
0.25252199172973633,
0.25252199172973633,
0.75
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[
0.7474780082702637,
0,
0.75
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[
0,
0.7474780082702637,
0.75
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[
0.3889780044555664,
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0.25
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[
0.6110219955444336,
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0.25
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[
0,
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0.25
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[
0.6110219955444336,
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0.75
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[
0.3889780044555664,
0,
0.75
],
[
0,
0.3889780044555664,
0.75
]
] |
{
"a": 9.539268493652344,
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"c": 6.561079025268555,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Th5Bi3
|
hard_negative
| false
| null | 0
| 0
| -0.413399
| true
|
[
"metallic"
] | null |
mp-1106322
|
[
"Lu",
"Tl"
] |
[
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
81,
81,
81,
81,
81,
81
] | 16
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.5
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[
0.6666666865348816,
0.3333333432674408,
0.5
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[
0.6666666865348816,
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0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0,
0.7522600293159485,
0.25
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[
0.2477400004863739,
0.2477400004863739,
0.25
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[
0.7522600293159485,
0,
0.25
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[
0,
0.2477400004863739,
0.75
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[
0.7522600293159485,
0.7522600293159485,
0.75
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[
0.2477400004863739,
0,
0.75
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[
0,
0.392194002866745,
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],
[
0.6078060269355774,
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0.392194002866745,
0,
0.25
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[
0,
0.6078060269355774,
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[
0.392194002866745,
0.392194002866745,
0.75
],
[
0.6078060269355774,
0,
0.75
]
] |
{
"a": 8.822110176086426,
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"c": 6.547407150268555,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Lu5Tl3
|
hard_negative
| false
| null | 0
| 0
| -0.258851
| true
|
[
"metallic"
] | null |
mp-1106357
|
[
"Sn",
"Tb"
] |
[
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
50,
50,
50,
50,
50,
50
] | 16
| 2
|
[
[
0.6666666865348816,
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0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
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[
0.6666666865348816,
0.3333333432674408,
0.5
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[
0.7607414126396179,
0.7607414126396179,
0.75
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[
0.23925858736038208,
0,
0.75
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[
0,
0.23925858736038208,
0.75
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[
0.23925858736038208,
0.23925858736038208,
0.25
],
[
0.7607414126396179,
0,
0.25
],
[
0,
0.7607414126396179,
0.25
],
[
0.3941861391067505,
0.3941861391067505,
0.75
],
[
0.6058138608932495,
0,
0.75
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[
0,
0.6058138608932495,
0.75
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[
0.6058138608932495,
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0.25
],
[
0.3941861391067505,
0,
0.25
],
[
0,
0.3941861391067505,
0.25
]
] |
{
"a": 8.972654342651367,
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"c": 6.606072425842285,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Tb5Sn3
|
hard_negative
| false
| null | 0
| 0
| -0.719874
| true
|
[
"metallic"
] | null |
mp-1106365
|
[
"Pb",
"Th"
] |
[
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
82,
82,
82,
82,
82,
82,
82,
82
] | 18
| 2
|
[
[
0.6666666865348816,
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0.5
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[
0.3333333432674408,
0.6666666865348816,
0.5
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[
0.3333333432674408,
0.6666666865348816,
0
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[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.7191411256790161,
0.7191411256790161,
0.25
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[
0.2808589041233063,
0,
0.25
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[
0,
0.2808589041233063,
0.25
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[
0.2808589041233063,
0.2808589041233063,
0.75
],
[
0.7191411256790161,
0,
0.75
],
[
0,
0.7191411256790161,
0.75
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[
0,
0,
0.5
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[
0,
0,
0
],
[
0.38034385442733765,
0.38034385442733765,
0.25
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[
0.6196561455726624,
0,
0.25
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[
0,
0.6196561455726624,
0.25
],
[
0.6196561455726624,
0.6196561455726624,
0.75
],
[
0.38034385442733765,
0,
0.75
],
[
0,
0.38034385442733765,
0.75
]
] |
{
"a": 9.841325759887695,
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"c": 6.6207356452941895,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Th5Pb4
|
hard_negative
| false
| null | 0
| 0
| -0.500826
| true
|
[
"metallic"
] | null |
mp-1106373
|
[
"Si",
"Sm"
] |
[
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
14,
14,
14,
14,
14,
14
] | 16
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
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[
0.3333333432674408,
0.6666666865348816,
0.5
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[
0.3333333432674408,
0.6666666865348816,
0
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[
0.6666666865348816,
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0
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[
0.755374014377594,
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0.25
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[
0.2446260154247284,
0,
0.25
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[
0,
0.2446260154247284,
0.25
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[
0.2446260154247284,
0.2446260154247284,
0.75
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[
0.755374014377594,
0,
0.75
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[
0,
0.755374014377594,
0.75
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[
0.39314207434654236,
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0.25
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[
0.60685795545578,
0,
0.25
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[
0,
0.60685795545578,
0.25
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[
0.60685795545578,
0.60685795545578,
0.75
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[
0.39314207434654236,
0,
0.75
],
[
0,
0.39314207434654236,
0.75
]
] |
{
"a": 8.654736518859863,
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"c": 6.583124160766602,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Sm5Si3
|
hard_negative
| false
| null | 0
| 0
| -0.699754
| true
|
[
"metallic"
] | null |
mp-1111
|
[
"Si",
"Mn"
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
14,
14,
14,
14,
14,
14
] | 16
| 2
|
[
[
0,
0.7574474215507507,
0.75
],
[
0,
0.24255259335041046,
0.25
],
[
0.7574474215507507,
0.7574474215507507,
0.25
],
[
0.7574474215507507,
0,
0.75
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[
0.24255259335041046,
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0.75
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0.24255259335041046,
0,
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0.5
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0.6666666865348816,
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0
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[
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[
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0
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[
0.40021294355392456,
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0.75
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[
0.40021294355392456,
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0.25
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[
0,
0.5997870564460754,
0.25
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[
0,
0.40021294355392456,
0.75
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[
0.5997870564460754,
0.5997870564460754,
0.75
],
[
0.5997870564460754,
0,
0.25
]
] |
{
"a": 6.95918607711792,
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"c": 4.821022033691406,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Mn5Si3
|
hard_negative
| false
| null | 0
| 0
| -0.462209
| true
|
[
"metallic"
] | null |
mp-11368
|
[
"Ga",
"Er"
] |
[
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
31,
31,
31,
31,
31,
31
] | 16
| 2
|
[
[
0,
0.7474043965339661,
0.75
],
[
0,
0.25259560346603394,
0.25
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[
0.7474043965339661,
0.7474043965339661,
0.25
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[
0.7474043965339661,
0,
0.75
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[
0.25259560346603394,
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0.75
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0.25259560346603394,
0,
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[
0.3945629596710205,
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[
0.3945629596710205,
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[
0,
0.6054370403289795,
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[
0,
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[
0.6054370403289795,
0.6054370403289795,
0.75
],
[
0.6054370403289795,
0,
0.25
]
] |
{
"a": 8.482254028320312,
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"c": 6.46238374710083,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Er5Ga3
|
hard_negative
| false
| null | 0
| 0.031721
| -0.569938
| true
|
[
"metallic"
] | null |
mp-11465
|
[
"Mg",
"Hg"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
80,
80,
80,
80,
80,
80
] | 16
| 2
|
[
[
0.7429088950157166,
0,
0.75
],
[
0.7429088950157166,
0.7429088950157166,
0.25
],
[
0,
0.25709107518196106,
0.25
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[
0,
0.7429088950157166,
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0.25709107518196106,
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0.75
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[
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0.25
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0
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[
0.3860449194908142,
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0.75
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[
0.3860449194908142,
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0.25
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[
0,
0.6139550805091858,
0.25
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[
0,
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0.75
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[
0.6139550805091858,
0.6139550805091858,
0.75
],
[
0.6139550805091858,
0,
0.25
]
] |
{
"a": 8.226675033569336,
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"c": 5.869256496429443,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Mg5Hg3
|
hard_negative
| false
| null | 0
| 0
| -0.197144
| true
|
[
"metallic"
] | null |
mp-1178742
|
[
"Al",
"Y"
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
13,
13,
13,
13,
13,
13
] | 16
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
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[
0.3333333432674408,
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0
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[
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0.3333333432674408,
0
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[
0.7537260055541992,
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[
0.24627399444580078,
0,
0.25
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[
0,
0.24627399444580078,
0.25
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[
0.24627399444580078,
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[
0.7537260055541992,
0,
0.75
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[
0,
0.7537260055541992,
0.75
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[
0.3965820074081421,
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0.25
],
[
0.6034179925918579,
0,
0.25
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[
0,
0.6034179925918579,
0.25
],
[
0.6034179925918579,
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0.75
],
[
0.3965820074081421,
0,
0.75
],
[
0,
0.3965820074081421,
0.75
]
] |
{
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"c": 6.48061990737915,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Y5Al3
|
hard_negative
| false
| null | 0
| 0.046139
| -0.323168
| true
|
[
"metallic"
] | null |
mp-1178745
|
[
"Y",
"Pt"
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[
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
78,
78,
78,
78,
78,
78
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|
[
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| 193
|
Y5Pt3
|
hard_negative
| false
| null | 0
| 0.039184
| -1.059425
| true
|
[
"metallic"
] | null |
mp-1178983
|
[
"Al",
"Ta"
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[
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73,
73,
73,
73,
73,
73,
73,
73,
13,
13,
13,
13,
13,
13
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[
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| 193
|
Ta5Al3
|
hard_negative
| false
| null | 0
| 0.122231
| -0.181263
| true
|
[
"metallic"
] | null |
mp-1179514
|
[
"Sm",
"Pb"
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[
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62,
62,
62,
62,
62,
62,
62,
82,
82,
82,
82,
82,
82
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|
[
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{
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}
| 193
|
Sm5Pb3
|
hard_negative
| false
| null | 0
| 0
| -0.726937
| true
|
[
"metallic"
] | null |
mp-11801
|
[
"N",
"K"
] |
[
19,
19,
19,
19,
19,
19,
7,
7
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| 2
|
[
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[
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{
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| 193
|
K3N
|
hard_negative
| false
| null | 0
| 0.443867
| 0.370163
| true
|
[
"metallic"
] | null |
mp-1181055
|
[
"Ho",
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[
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67,
67,
67,
67,
67,
67,
67,
81,
81,
81,
81,
81,
81
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{
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| 193
|
Ho5Tl3
|
hard_negative
| false
| null | 0
| 0
| -0.435838
| true
|
[
"metallic"
] | null |
mp-1181553
|
[
"Dy",
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[
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66,
66,
66,
66,
66,
66,
66,
81,
81,
81,
81,
81,
81
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[
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{
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| 193
|
Dy5Tl3
|
hard_negative
| false
| null | 0
| 0
| -0.441944
| true
|
[
"metallic"
] | null |
mp-1182146
|
[
"Ca",
"Pb"
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[
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20,
20,
20,
20,
20,
20,
20,
82,
82,
82,
82,
82,
82
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{
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| 193
|
Ca5Pb3
|
hard_negative
| false
| null | 0
| 0.021904
| -0.52152
| true
|
[
"metallic"
] | null |
mp-11854
|
[
"Ge",
"Er"
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[
68,
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68,
68,
68,
68,
68,
68,
68,
32,
32,
32,
32,
32,
32
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| 2
|
[
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{
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| 193
|
Er5Ge3
|
hard_negative
| false
| null | 0
| 0
| -0.802457
| true
|
[
"metallic"
] | null |
mp-1188086
|
[
"Ho",
"Ir"
] |
[
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
77,
77,
77,
77,
77,
77
] | 16
| 2
|
[
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[
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] |
{
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| 193
|
Ho5Ir3
|
hard_negative
| false
| null | 0
| 0.037872
| -0.789537
| true
|
[
"metallic"
] | null |
mp-1188160
|
[
"Dy",
"Ir"
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[
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
77,
77,
77,
77,
77,
77
] | 16
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| 193
|
Dy5Ir3
|
hard_negative
| false
| null | 0
| 0.038783
| -0.768077
| true
|
[
"metallic"
] | null |
mp-1188257
|
[
"Si",
"Yb"
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[
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70,
70,
70,
70,
70,
70,
70,
14,
14,
14,
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{
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| 193
|
Yb5Si3
|
hard_negative
| false
| null | 0
| 0
| -0.80181
| true
|
[
"metallic"
] | null |
mp-1188292
|
[
"Y",
"Pb"
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[
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39,
39,
39,
39,
39,
39,
39,
82,
82,
82,
82,
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Y5Pb3
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hard_negative
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mp-1188302
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[
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Pr5Pb3
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hard_negative
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mp-1188310
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[
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Tm5Ge3
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mp-1188336
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Zr5Ga4
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mp-1188373
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Si3Mo5
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hard_negative
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mp-1188417
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Ho5In3
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mp-1188434
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Y5Tl3
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hard_negative
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mp-1188469
|
[
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La5Ge3
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hard_negative
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mp-1188498
|
[
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Nd5Si3
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hard_negative
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mp-1188517
|
[
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Eu5Bi3
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mp-1188575
|
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Sm5Bi3
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mp-1188605
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| 193
|
V5P3
|
hard_negative
| false
| null | 0
| 0.066383
| -0.826155
| true
|
[
"metallic"
] | null |
mp-1188632
|
[
"In",
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[
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69,
69,
69,
69,
69,
69,
69,
49,
49,
49,
49,
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| 193
|
Tm5In3
|
hard_negative
| false
| null | 0
| 0.014081
| -0.47356
| true
|
[
"metallic"
] | null |
mp-1188644
|
[
"In",
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[
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71,
71,
71,
71,
71,
71,
49,
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49,
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}
| 193
|
Lu5In3
|
hard_negative
| false
| null | 0
| 0.012234
| -0.454571
| true
|
[
"metallic"
] | null |
mp-1188649
|
[
"Tb",
"Ir"
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[
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65,
65,
65,
65,
65,
65,
77,
77,
77,
77,
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| 193
|
Tb5Ir3
|
hard_negative
| false
| null | 0
| 0.050276
| -0.737084
| true
|
[
"metallic"
] | null |
mp-1188653
|
[
"Rh",
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[
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66,
66,
66,
66,
66,
66,
66,
45,
45,
45,
45,
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| 193
|
Dy5Rh3
|
hard_negative
| false
| null | 0
| 0.011884
| -0.71003
| true
|
[
"metallic"
] | null |
mp-1188658
|
[
"Ga",
"Tm"
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[
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69,
69,
69,
69,
69,
69,
69,
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31,
31,
31,
31,
31
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| 193
|
Tm5Ga3
|
hard_negative
| false
| null | 0
| 0.027854
| -0.577866
| true
|
[
"metallic"
] | null |
mp-1188697
|
[
"Zr",
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[
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40,
40,
40,
40,
40,
40,
40,
77,
77,
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77,
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| 193
|
Zr5Ir3
|
hard_negative
| false
| null | 0
| 0.011442
| -0.8472
| true
|
[
"metallic"
] | null |
mp-1188779
|
[
"Sb",
"Nd"
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[
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60,
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60,
60,
60,
60,
51,
51,
51,
51,
51,
51
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[
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| 193
|
Nd5Sb3
|
hard_negative
| false
| null | 0
| 0
| -1.131842
| true
|
[
"metallic"
] | null |
mp-1188813
|
[
"Ge",
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[
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32,
32,
32,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
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| 2
|
[
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| 193
|
Ge3Mo5
|
hard_negative
| false
| null | 0
| 0.141511
| -0.012207
| true
|
[
"metallic"
] | null |
mp-1188953
|
[
"Zr",
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[
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40,
40,
40,
40,
40,
40,
40,
40,
78,
78,
78,
78,
78,
78
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|
[
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}
| 193
|
Zr5Pt3
|
hard_negative
| false
| null | 0
| 0.000046
| -0.923608
| true
|
[
"metallic"
] | null |
mp-1188992
|
[
"Ge",
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[
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62,
62,
62,
62,
62,
62,
62,
32,
32,
32,
32,
32,
32
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[
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{
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}
| 193
|
Sm5Ge3
|
hard_negative
| false
| null | 0
| 0
| -0.740271
| true
|
[
"metallic"
] | null |
mp-1188996
|
[
"Ce",
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[
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58,
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83,
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83,
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] | 16
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|
[
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0,
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{
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}
| 193
|
Ce5Bi3
|
hard_negative
| false
| null | 0
| 0.03154
| -0.866851
| true
|
[
"metallic"
] | null |
mp-1188999
|
[
"Sb",
"Ce"
] |
[
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
51,
51,
51,
51,
51,
51
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|
[
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0,
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{
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}
| 193
|
Ce5Sb3
|
hard_negative
| false
| null | 0
| 0.018126
| -1.071088
| true
|
[
"metallic"
] | null |
mp-1189039
|
[
"In",
"Er"
] |
[
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
49,
49,
49,
49,
49,
49
] | 16
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|
[
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0.4011942744255066,
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{
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}
| 193
|
Er5In3
|
hard_negative
| false
| null | 0
| 0
| -0.491793
| true
|
[
"metallic"
] | null |
mp-1189119
|
[
"Y",
"Ir"
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
77,
77,
77,
77,
77,
77
] | 16
| 2
|
[
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{
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}
| 193
|
Y5Ir3
|
hard_negative
| false
| null | 0
| 0.040339
| -0.712393
| true
|
[
"metallic"
] | null |
mp-1189138
|
[
"Y",
"Sb"
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
51,
51,
51,
51,
51,
51
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| 2
|
[
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0,
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{
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}
| 193
|
Y5Sb3
|
hard_negative
| false
| null | 0
| 0
| -1.083901
| true
|
[
"metallic"
] | null |
mp-1189141
|
[
"Ho",
"Pt"
] |
[
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
78,
78,
78,
78,
78,
78
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| 2
|
[
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[
0,
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{
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}
| 193
|
Ho5Pt3
|
hard_negative
| false
| null | 0
| 0.023405
| -1.134693
| true
|
[
"metallic"
] | null |
mp-1189210
|
[
"Sn",
"Tm"
] |
[
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
50,
50,
50,
50,
50,
50
] | 16
| 2
|
[
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[
0,
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] |
{
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}
| 193
|
Tm5Sn3
|
hard_negative
| false
| null | 0
| 0
| -0.691902
| true
|
[
"metallic"
] | null |
mp-1189223
|
[
"Ga",
"Lu"
] |
[
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
31,
31,
31,
31,
31,
31
] | 16
| 2
|
[
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[
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] |
{
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}
| 193
|
Lu5Ga3
|
hard_negative
| false
| null | 0
| 0.020103
| -0.580401
| true
|
[
"metallic"
] | null |
mp-1189245
|
[
"Rh",
"Tm"
] |
[
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
45,
45,
45,
45,
45,
45
] | 16
| 2
|
[
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0,
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] |
{
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}
| 193
|
Tm5Rh3
|
hard_negative
| false
| null | 0
| 0
| -0.777745
| true
|
[
"metallic"
] | null |
mp-1189366
|
[
"Si",
"La"
] |
[
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
14,
14,
14,
14,
14,
14
] | 16
| 2
|
[
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{
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}
| 193
|
La5Si3
|
hard_negative
| false
| null | 0
| 0.053384
| -0.625637
| true
|
[
"metallic"
] | null |
mp-1189399
|
[
"Sb",
"Dy"
] |
[
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
51,
51,
51,
51,
51,
51
] | 16
| 2
|
[
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] |
{
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}
| 193
|
Dy5Sb3
|
hard_negative
| false
| null | 0
| 0
| -0.983192
| true
|
[
"metallic"
] | null |
mp-1189518
|
[
"Tm",
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] |
[
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
82,
82,
82,
82,
82,
82
] | 16
| 2
|
[
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[
0,
0.3938559293746948,
0.25
]
] |
{
"a": 8.866533279418945,
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"c": 6.517737865447998,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Tm5Pb3
|
hard_negative
| false
| null | 0
| 0
| -0.492149
| true
|
[
"metallic"
] | null |
mp-1189573
|
[
"Hf",
"Ir"
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
77,
77,
77,
77,
77,
77
] | 16
| 2
|
[
[
0.3333333432674408,
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0.6666666865348816,
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0
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0
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0.7591338157653809,
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[
0,
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0.24086621403694153,
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0.25
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0.24086621403694153,
0,
0.75
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[
0,
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0.75
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[
0.7591338157653809,
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0.75
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0.3997427523136139,
0,
0.25
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[
0,
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0.6002572774887085,
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0.6002572774887085,
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0.75
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[
0,
0.6002572774887085,
0.75
],
[
0.3997427523136139,
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0.75
]
] |
{
"a": 7.915280342102051,
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"c": 5.5117998123168945,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Hf5Ir3
|
hard_negative
| false
| null | 0
| 0.01338
| -0.810717
| true
|
[
"metallic"
] | null |
mp-1189687
|
[
"Sn",
"Pr"
] |
[
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
50,
50,
50,
50,
50,
50
] | 16
| 2
|
[
[
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0
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0.6666666865348816,
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0
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0.7551628947257996,
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0.25
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0.25
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[
0,
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0.25
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0.24483709037303925,
0.24483709037303925,
0.75
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0.7551628947257996,
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0.75
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0,
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[
0.39229080080986023,
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0.25
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[
0,
0.6077092289924622,
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0.6077092289924622,
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[
0.39229080080986023,
0,
0.75
],
[
0,
0.39229080080986023,
0.75
]
] |
{
"a": 9.37718677520752,
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"c": 6.938436508178711,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Pr5Sn3
|
hard_negative
| false
| null | 0
| 0.002895
| -0.668624
| true
|
[
"metallic"
] | null |
mp-1189715
|
[
"Er",
"Ir"
] |
[
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
77,
77,
77,
77,
77,
77
] | 16
| 2
|
[
[
0.6666666865348816,
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0
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[
0.3333333432674408,
0.6666666865348816,
0
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0.3333333432674408,
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[
0.6666666865348816,
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0.5
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[
0.7382354736328125,
0.7382354736328125,
0.75
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[
0.2617644965648651,
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0.75
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[
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0.75
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[
0.2617644965648651,
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0.25
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[
0.7382354736328125,
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0.25
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[
0,
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[
0.3888935148715973,
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0.75
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0.6111065149307251,
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[
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0.6111065149307251,
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0.25
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[
0.3888935148715973,
0,
0.25
],
[
0,
0.3888935148715973,
0.25
]
] |
{
"a": 8.273563385009766,
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"c": 6.155357837677002,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Er5Ir3
|
hard_negative
| false
| null | 0
| 0.035936
| -0.823783
| true
|
[
"metallic"
] | null |
mp-1189800
|
[
"Yb",
"Ir"
] |
[
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
77,
77,
77,
77,
77,
77
] | 16
| 2
|
[
[
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0.6666666865348816,
0
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[
0.6666666865348816,
0.3333333432674408,
0
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0.6666666865348816,
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0.5
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[
0.3333333432674408,
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[
0.736024796962738,
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0.75
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[
0,
0.736024796962738,
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[
0.26397520303726196,
0.26397520303726196,
0.75
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[
0.26397520303726196,
0,
0.25
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[
0,
0.26397520303726196,
0.25
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[
0.736024796962738,
0.736024796962738,
0.25
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[
0.3873252272605896,
0,
0.75
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[
0,
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[
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0.75
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0.6126747727394104,
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0.25
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[
0,
0.6126747727394104,
0.25
],
[
0.3873252272605896,
0.3873252272605896,
0.25
]
] |
{
"a": 8.161576271057129,
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"c": 6.043196678161621,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Yb5Ir3
|
hard_negative
| false
| null | 0
| 0
| -0.972458
| true
|
[
"metallic"
] | null |
mp-1189839
|
[
"Dy",
"Pt"
] |
[
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
78,
78,
78,
78,
78,
78
] | 16
| 2
|
[
[
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0
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[
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0.3333333432674408,
0
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[
0.3333333432674408,
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0.7527832984924316,
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[
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[
0.24721671640872955,
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0.75
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0.24721671640872955,
0,
0.25
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[
0,
0.24721671640872955,
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[
0.7527832984924316,
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[
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0.6060065031051636,
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[
0,
0.6060065031051636,
0.25
],
[
0.3939934968948364,
0.3939934968948364,
0.25
]
] |
{
"a": 8.413474082946777,
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"c": 6.144246578216553,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Dy5Pt3
|
hard_negative
| false
| null | 0
| 0.038157
| -1.106603
| true
|
[
"metallic"
] | null |
mp-1189848
|
[
"Tb",
"Bi"
] |
[
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
83,
83,
83,
83,
83,
83
] | 16
| 2
|
[
[
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0
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[
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0.6666666865348816,
0
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0.3333333432674408,
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0.7544189095497131,
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0.75
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[
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0.24558112025260925,
0.75
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[
0.24558112025260925,
0.24558112025260925,
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[
0.7544189095497131,
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0.25
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[
0,
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[
0.38790813088417053,
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[
0.6120918393135071,
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[
0.38790813088417053,
0,
0.25
],
[
0,
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0.25
]
] |
{
"a": 9.1827392578125,
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"c": 6.400209903717041,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Tb5Bi3
|
hard_negative
| false
| null | 0
| 0
| -0.849357
| true
|
[
"metallic"
] | null |
mp-1189863
|
[
"Si",
"Tm"
] |
[
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
14,
14,
14,
14,
14,
14
] | 16
| 2
|
[
[
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0
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[
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0
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[
0.7577845454216003,
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0.75
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[
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0.24221545457839966,
0.75
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[
0.24221545457839966,
0.24221545457839966,
0.25
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[
0.7577845454216003,
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0.25
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[
0,
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0.25
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[
0.39446720480918884,
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0.75
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[
0.6055327653884888,
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[
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[
0.6055327653884888,
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0.25
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[
0.39446720480918884,
0,
0.25
],
[
0,
0.39446720480918884,
0.25
]
] |
{
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"c": 6.225954532623291,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Tm5Si3
|
hard_negative
| false
| null | 0
| 0
| -0.789327
| true
|
[
"metallic"
] | null |
mp-1189874
|
[
"Sn",
"Sm"
] |
[
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
50,
50,
50,
50,
50,
50
] | 16
| 2
|
[
[
0.6666666865348816,
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0.5
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[
0.3333333432674408,
0.6666666865348816,
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[
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[
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[
0.759591281414032,
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[
0.2404087334871292,
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[
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[
0.2404087334871292,
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[
0.759591281414032,
0,
0.75
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[
0,
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0.75
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[
0.39420226216316223,
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[
0.6057977676391602,
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[
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[
0.6057977676391602,
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[
0.39420226216316223,
0,
0.75
],
[
0,
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0.75
]
] |
{
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"c": 6.763767719268799,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Sm5Sn3
|
hard_negative
| false
| null | 0
| 0
| -0.708005
| true
|
[
"metallic"
] | null |
mp-1190038
|
[
"Tm",
"Tl"
] |
[
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
81,
81,
81,
81,
81,
81
] | 16
| 2
|
[
[
0.6666666865348816,
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0
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[
0.3333333432674408,
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0.23590713739395142,
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[
0.7640928626060486,
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[
0,
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[
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0.5985231399536133,
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[
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[
0.5985231399536133,
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[
0.40147683024406433,
0,
0.25
],
[
0,
0.40147683024406433,
0.25
]
] |
{
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"c": 6.521833896636963,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Tm5Tl3
|
hard_negative
| false
| null | 0
| 0
| -0.422284
| true
|
[
"metallic"
] | null |
mp-1190067
|
[
"Er",
"Pt"
] |
[
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
78,
78,
78,
78,
78,
78
] | 16
| 2
|
[
[
0.6666666865348816,
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0.5
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[
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[
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[
0,
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[
0.39294999837875366,
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[
0.39294999837875366,
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0.75
],
[
0,
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]
] |
{
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"c": 6.114253997802734,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Er5Pt3
|
hard_negative
| false
| null | 0
| 0.027263
| -1.140707
| true
|
[
"metallic"
] | null |
mp-1190212
|
[
"Yb",
"Pt"
] |
[
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
78,
78,
78,
78,
78,
78
] | 16
| 2
|
[
[
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0.5
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[
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[
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[
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[
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[
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[
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[
0,
0.6054154634475708,
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[
0.3945845663547516,
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]
] |
{
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"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Yb5Pt3
|
hard_negative
| false
| null | 0
| 0
| -1.183629
| true
|
[
"metallic"
] | null |
mp-1190215
|
[
"Si",
"Sc"
] |
[
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
14,
14,
14,
14,
14,
14
] | 16
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.7484880089759827,
0,
0.75
],
[
0,
0.7484880089759827,
0.75
],
[
0.25151199102401733,
0.25151199102401733,
0.75
],
[
0.25151199102401733,
0,
0.25
],
[
0,
0.25151199102401733,
0.25
],
[
0.7484880089759827,
0.7484880089759827,
0.25
],
[
0.37429600954055786,
0,
0.75
],
[
0,
0.37429600954055786,
0.75
],
[
0.6257039904594421,
0.6257039904594421,
0.75
],
[
0.6257039904594421,
0,
0.25
],
[
0,
0.6257039904594421,
0.25
],
[
0.37429600954055786,
0.37429600954055786,
0.25
]
] |
{
"a": 8.377939224243164,
"b": 8.377939224243164,
"c": 5.557406902313232,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Sc5Si3
|
hard_negative
| false
| null | 0
| 0.478142
| -0.319648
| true
|
[
"metallic"
] | null |
mp-1190256
|
[
"Sb",
"Pr"
] |
[
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
51,
51,
51,
51,
51,
51
] | 16
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.7475948929786682,
0.7475948929786682,
0.75
],
[
0.2524050772190094,
0,
0.75
],
[
0,
0.2524050772190094,
0.75
],
[
0.2524050772190094,
0.2524050772190094,
0.25
],
[
0.7475948929786682,
0,
0.25
],
[
0,
0.7475948929786682,
0.25
],
[
0.3848513066768646,
0.3848513066768646,
0.75
],
[
0.615148663520813,
0,
0.75
],
[
0,
0.615148663520813,
0.75
],
[
0.615148663520813,
0.615148663520813,
0.25
],
[
0.3848513066768646,
0,
0.25
],
[
0,
0.3848513066768646,
0.25
]
] |
{
"a": 9.436128616333008,
"b": 9.436128616333008,
"c": 6.57707405090332,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Pr5Sb3
|
hard_negative
| false
| null | 0
| 0
| -1.12203
| true
|
[
"metallic"
] | null |
mp-1190304
|
[
"V",
"Ga"
] |
[
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
31,
31,
31,
31,
31,
31
] | 16
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.7569029927253723,
0.7569029927253723,
0.75
],
[
0.24309700727462769,
0,
0.75
],
[
0,
0.24309700727462769,
0.75
],
[
0.24309700727462769,
0.24309700727462769,
0.25
],
[
0.7569029927253723,
0,
0.25
],
[
0,
0.7569029927253723,
0.25
],
[
0.39420801401138306,
0.39420801401138306,
0.75
],
[
0.6057919859886169,
0,
0.75
],
[
0,
0.6057919859886169,
0.75
],
[
0.6057919859886169,
0.6057919859886169,
0.25
],
[
0.39420801401138306,
0,
0.25
],
[
0,
0.39420801401138306,
0.25
]
] |
{
"a": 7.351338863372803,
"b": 7.351338863372803,
"c": 4.9045867919921875,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
V5Ga3
|
hard_negative
| false
| null | 0
| 0.082781
| -0.162618
| true
|
[
"metallic"
] | null |
mp-1190312
|
[
"Ce",
"Pb"
] |
[
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
82,
82,
82,
82,
82,
82
] | 16
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.7461190223693848,
0.7461190223693848,
0.75
],
[
0.2538810074329376,
0,
0.75
],
[
0,
0.2538810074329376,
0.75
],
[
0.2538810074329376,
0.2538810074329376,
0.25
],
[
0.7461190223693848,
0,
0.25
],
[
0,
0.7461190223693848,
0.25
],
[
0.38746899366378784,
0.38746899366378784,
0.75
],
[
0.6125310063362122,
0,
0.75
],
[
0,
0.6125310063362122,
0.75
],
[
0.6125310063362122,
0.6125310063362122,
0.25
],
[
0.38746899366378784,
0,
0.25
],
[
0,
0.38746899366378784,
0.25
]
] |
{
"a": 9.494620323181152,
"b": 9.494620323181152,
"c": 6.498401165008545,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Ce5Pb3
|
hard_negative
| false
| null | 0
| 0
| -0.329514
| true
|
[
"metallic"
] | null |
mp-1190342
|
[
"Lu",
"Pt"
] |
[
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
78,
78,
78,
78,
78,
78
] | 16
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.7531293034553528,
0,
0.75
],
[
0,
0.7531293034553528,
0.75
],
[
0.24687068164348602,
0.24687068164348602,
0.75
],
[
0.24687068164348602,
0,
0.25
],
[
0,
0.24687068164348602,
0.25
],
[
0.7531293034553528,
0.7531293034553528,
0.25
],
[
0.3952316641807556,
0,
0.75
],
[
0,
0.3952316641807556,
0.75
],
[
0.6047683358192444,
0.6047683358192444,
0.75
],
[
0.6047683358192444,
0,
0.25
],
[
0,
0.6047683358192444,
0.25
],
[
0.3952316641807556,
0.3952316641807556,
0.25
]
] |
{
"a": 8.239081382751465,
"b": 8.239081382751465,
"c": 5.9759039878845215,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Lu5Pt3
|
hard_negative
| false
| null | 0
| 0.029064
| -1.182566
| true
|
[
"metallic"
] | null |
mp-1190343
|
[
"Er",
"Pb"
] |
[
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
82,
82,
82,
82,
82,
82
] | 16
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.7597529888153076,
0.7597529888153076,
0.75
],
[
0.2402469962835312,
0,
0.75
],
[
0,
0.2402469962835312,
0.75
],
[
0.2402469962835312,
0.2402469962835312,
0.25
],
[
0.7597529888153076,
0,
0.25
],
[
0,
0.7597529888153076,
0.25
],
[
0.392100989818573,
0.392100989818573,
0.75
],
[
0.607899010181427,
0,
0.75
],
[
0,
0.607899010181427,
0.75
],
[
0.607899010181427,
0.607899010181427,
0.25
],
[
0.392100989818573,
0,
0.25
],
[
0,
0.392100989818573,
0.25
]
] |
{
"a": 8.997797012329102,
"b": 8.997797012329102,
"c": 6.582843780517578,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Er5Pb3
|
hard_negative
| false
| null | 0
| 0
| -0.512701
| true
|
[
"metallic"
] | null |
mp-11908
|
[
"Si",
"Lu"
] |
[
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
14,
14,
14,
14,
14,
14
] | 16
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.7582027316093445,
0,
0.75
],
[
0.7582027316093445,
0.7582027316093445,
0.25
],
[
0,
0.2417972832918167,
0.25
],
[
0,
0.7582027316093445,
0.75
],
[
0.2417972832918167,
0.2417972832918167,
0.75
],
[
0.2417972832918167,
0,
0.25
],
[
0.3945753574371338,
0,
0.75
],
[
0.3945753574371338,
0.3945753574371338,
0.25
],
[
0,
0.6054246425628662,
0.25
],
[
0,
0.3945753574371338,
0.75
],
[
0.6054246425628662,
0.6054246425628662,
0.75
],
[
0.6054246425628662,
0,
0.25
]
] |
{
"a": 8.189454078674316,
"b": 8.189454078674316,
"c": 6.154902458190918,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Lu5Si3
|
hard_negative
| false
| null | 0
| 0
| -0.78498
| true
|
[
"metallic"
] | null |
mp-1191364
|
[
"O",
"W"
] |
[
74,
74,
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
|
[
[
0.5330559611320496,
0,
0.25
],
[
0,
0.5330559611320496,
0.25
],
[
0.4669440686702728,
0.4669440686702728,
0.25
],
[
0.4669440686702728,
0,
0.75
],
[
0,
0.4669440686702728,
0.75
],
[
0.5330559611320496,
0.5330559611320496,
0.75
],
[
0.792422354221344,
0.2165224850177765,
0.25
],
[
0.7834774851799011,
0.5758998990058899,
0.25
],
[
0.4241001307964325,
0.2075776308774948,
0.25
],
[
0.5758998990058899,
0.7834774851799011,
0.25
],
[
0.2075776308774948,
0.4241001307964325,
0.25
],
[
0.2165224850177765,
0.792422354221344,
0.25
],
[
0.2075776308774948,
0.7834774851799011,
0.75
],
[
0.2165224850177765,
0.4241001307964325,
0.75
],
[
0.5758998990058899,
0.792422354221344,
0.75
],
[
0.4241001307964325,
0.2165224850177765,
0.75
],
[
0.792422354221344,
0.5758998990058899,
0.75
],
[
0.7834774851799011,
0.2075776308774948,
0.75
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0
]
] |
{
"a": 7.457179546356201,
"b": 7.457179546356201,
"c": 7.535543441772461,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
WO3
|
general_inorganic
| false
| null | 1.2648
| 0.010683
| -2.180178
| false
|
[
"oxide"
] | null |
mp-1205299
|
[
"Br",
"Tc"
] |
[
43,
43,
35,
35,
35,
35,
35,
35
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.29978111386299133,
0.29978111386299133,
0.25
],
[
0.700218915939331,
0.700218915939331,
0.75
],
[
0.700218915939331,
0,
0.25
],
[
0,
0.700218915939331,
0.25
],
[
0.29978111386299133,
0,
0.75
],
[
0,
0.29978111386299133,
0.75
]
] |
{
"a": 6.660268783569336,
"b": 6.660268783569336,
"c": 6.2937235832214355,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
TcBr3
|
hard_negative
| false
| null | 0
| 0.004832
| -0.783906
| true
|
[
"halide",
"metallic"
] | null |
mp-1205355
|
[
"Br",
"Mo"
] |
[
42,
42,
35,
35,
35,
35,
35,
35
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.28134098649024963,
0.28134098649024963,
0.75
],
[
0.718658983707428,
0,
0.75
],
[
0.718658983707428,
0.718658983707428,
0.25
],
[
0.28134098649024963,
0,
0.25
],
[
0,
0.28134098649024963,
0.25
],
[
0,
0.718658983707428,
0.75
]
] |
{
"a": 7.525900363922119,
"b": 7.525900363922119,
"c": 6.047067165374756,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
MoBr3
|
hard_negative
| false
| null | 0
| 0.010911
| -0.967366
| true
|
[
"halide",
"metallic"
] | null |
mp-1207392
|
[
"Zr",
"Bi"
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
83,
83,
83,
83,
83,
83
] | 16
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.2546679973602295,
0,
0.75
],
[
0.7453320026397705,
0,
0.25
],
[
0,
0.2546679973602295,
0.75
],
[
0,
0.7453320026397705,
0.25
],
[
0.7453320026397705,
0.7453320026397705,
0.75
],
[
0.2546679973602295,
0.2546679973602295,
0.25
],
[
0.6143940091133118,
0,
0.75
],
[
0.38560599088668823,
0,
0.25
],
[
0,
0.6143940091133118,
0.75
],
[
0,
0.38560599088668823,
0.25
],
[
0.38560599088668823,
0.38560599088668823,
0.75
],
[
0.6143940091133118,
0.6143940091133118,
0.25
]
] |
{
"a": 8.73227310180664,
"b": 8.73227310180664,
"c": 5.8963751792907715,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Zr5Bi3
|
hard_negative
| false
| null | 0
| 0.008827
| -0.300633
| true
|
[
"metallic"
] | null |
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