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-1187394
|
[
"Tc",
"Sn"
] |
[
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
50,
50,
50,
50
] | 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": 6.344388008117676,
"b": 6.344388008117676,
"c": 6.344388008117676,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Tc3Sn
|
hard_negative
| false
| null | 0
| 0.223042
| 0.223042
| true
|
[
"metallic"
] | null |
mp-1187399
|
[
"As",
"Tc"
] |
[
43,
43,
43,
43,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 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": 6.432896137237549,
"b": 6.432896137237549,
"c": 6.432896137237549,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
TcAs3
|
hard_negative
| false
| null | 0
| 0.588845
| 0.368918
| true
|
[
"metallic"
] | null |
mp-1187403
|
[
"Au",
"Th"
] |
[
90,
90,
90,
90,
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": 7.027483940124512,
"b": 7.027483940124512,
"c": 7.027483940124512,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
ThAu3
|
hard_negative
| false
| null | 0
| 0.031081
| -0.619398
| true
|
[
"metallic"
] | null |
mp-1187441
|
[
"Ti",
"Th"
] |
[
90,
90,
90,
90,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22
] | 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": 6.847695827484131,
"b": 6.847695827484131,
"c": 6.847695827484131,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
ThTi3
|
hard_negative
| false
| null | 0
| 0.157015
| 0.157015
| true
|
[
"metallic"
] | null |
mp-1187476
|
[
"Tc",
"Th"
] |
[
90,
90,
90,
90,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43
] | 16
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
]
] |
{
"a": 6.613409519195557,
"b": 6.613409519195557,
"c": 6.613409519195557,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
ThTc3
|
hard_negative
| false
| null | 0
| 0.374584
| 0.272598
| true
|
[
"metallic"
] | null |
mp-1187513
|
[
"Cd",
"Tl"
] |
[
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
48,
48,
48,
48
] | 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": 7.831299781799316,
"b": 7.831299781799316,
"c": 7.831299781799316,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Tl3Cd
|
hard_negative
| false
| null | 0
| 0.08345
| 0.08345
| true
|
[
"metallic"
] | null |
mp-1187539
|
[
"Ga",
"Tl"
] |
[
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
31,
31,
31,
31
] | 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": 7.754782199859619,
"b": 7.754782199859619,
"c": 7.754782199859619,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Tl3Ga
|
hard_negative
| false
| null | 0
| 0.097246
| 0.097246
| true
|
[
"metallic"
] | null |
mp-1187558
|
[
"F",
"Tm"
] |
[
69,
69,
69,
69,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 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": 5.425998210906982,
"b": 5.425998210906982,
"c": 5.425998210906982,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
TmF3
|
general_inorganic
| false
| null | 6.1669
| 0.018205
| -4.163784
| false
|
[
"halide"
] | null |
mp-1187594
|
[
"F",
"Yb"
] |
[
70,
70,
70,
70,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 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": 5.40669584274292,
"b": 5.40669584274292,
"c": 5.40669584274292,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
YbF3
|
hard_negative
| false
| null | 0
| 0.37401
| -4.15031
| true
|
[
"halide",
"metallic"
] | null |
mp-1187610
|
[
"Mg",
"Tm"
] |
[
69,
69,
69,
69,
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
],
[
0.75,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
]
] |
{
"a": 7.240644454956055,
"b": 7.240644454956055,
"c": 7.240644454956055,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
TmMg3
|
hard_negative
| false
| null | 0
| 0.002244
| -0.045474
| true
|
[
"metallic"
] | null |
mp-1187632
|
[
"B",
"Tl"
] |
[
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
5,
5,
5,
5
] | 16
| 2
|
[
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 7.462329864501953,
"b": 7.462329864501953,
"c": 7.462329864501953,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Tl3B
|
hard_negative
| false
| null | 0
| 0.982297
| 0.982297
| true
|
[
"metallic"
] | null |
mp-1187642
|
[
"Cd",
"U"
] |
[
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
48,
48,
48,
48
] | 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,
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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
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 6.953537940979004,
"b": 6.953537940979004,
"c": 6.953537940979004,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
U3Cd
|
hard_negative
| false
| null | 0
| 0.487222
| 0.487222
| true
|
[
"metallic"
] | null |
mp-1187661
|
[
"Mg",
"Yb"
] |
[
70,
70,
70,
70,
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
],
[
0.25,
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
]
] |
{
"a": 7.2332234382629395,
"b": 7.2332234382629395,
"c": 7.2332234382629395,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
YbMg3
|
hard_negative
| false
| null | 0
| 0.004398
| -0.044207
| true
|
[
"metallic"
] | null |
mp-1187692
|
[
"Cd",
"U"
] |
[
92,
92,
92,
92,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48
] | 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": 7.2768120765686035,
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"c": 7.2768120765686035,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
UCd3
|
hard_negative
| false
| null | 0
| 0.271763
| 0.271763
| true
|
[
"metallic"
] | null |
mp-1187695
|
[
"V",
"Cr"
] |
[
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
24,
24,
24,
24
] | 16
| 2
|
[
[
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
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[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.880866050720215,
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"c": 5.880866050720215,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
V3Cr
|
hard_negative
| false
| null | 0
| 0.045187
| 0.045187
| true
|
[
"metallic"
] | null |
mp-1187696
|
[
"V",
"Cr"
] |
[
23,
23,
23,
23,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24
] | 16
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.75,
0.25
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[
0.5,
0,
0.5
],
[
0.75,
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0.25
],
[
0.75,
0.25,
0.75
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[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.25
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[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0,
0.5,
0.5
]
] |
{
"a": 5.725273132324219,
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"c": 5.725273132324219,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
VCr3
|
hard_negative
| false
| null | 0
| 0.134371
| 0.134371
| true
|
[
"metallic"
] | null |
mp-1187697
|
[
"V",
"Fe"
] |
[
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
26,
26,
26,
26
] | 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": 5.798110008239746,
"b": 5.798110008239746,
"c": 5.798110008239746,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
V3Fe
|
hard_negative
| false
| null | 0
| 0.025742
| -0.145395
| true
|
[
"metallic"
] | null |
mp-1187702
|
[
"V",
"W"
] |
[
23,
23,
23,
23,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 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": 6.250230312347412,
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"c": 6.250230312347412,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
VW3
|
hard_negative
| false
| null | 0
| 0
| -0.078157
| true
|
[
"metallic"
] | null |
mp-1187724
|
[
"Pt",
"U"
] |
[
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
78,
78,
78,
78
] | 16
| 2
|
[
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 6.74618673324585,
"b": 6.74618673324585,
"c": 6.74618673324585,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
U3Pt
|
hard_negative
| false
| null | 0
| 0.207493
| -0.22942
| true
|
[
"metallic"
] | null |
mp-1187747
|
[
"F",
"U"
] |
[
92,
92,
92,
92,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 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": 5.8198018074035645,
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"c": 5.8198018074035645,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
UF3
|
general_inorganic
| false
| null | 0.2546
| 0.151492
| -3.841126
| false
|
[
"halide"
] | null |
mp-1187776
|
[
"Cu",
"U"
] |
[
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
29,
29,
29,
29
] | 16
| 2
|
[
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 6.631734848022461,
"b": 6.631734848022461,
"c": 6.631734848022461,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
U3Cu
|
hard_negative
| false
| null | 0
| 0.179066
| 0.179066
| true
|
[
"metallic"
] | null |
mp-1187811
|
[
"Y",
"Ag"
] |
[
39,
39,
39,
39,
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": 6.8762431144714355,
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"c": 6.8762431144714355,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
YAg3
|
hard_negative
| false
| null | 0
| 0.059441
| -0.206751
| true
|
[
"metallic"
] | null |
mp-1187821
|
[
"Ag",
"Yb"
] |
[
70,
70,
70,
70,
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": 6.778142929077148,
"b": 6.778142929077148,
"c": 6.778142929077148,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
YbAg3
|
hard_negative
| false
| null | 0
| 0.048498
| -0.220816
| true
|
[
"metallic"
] | null |
mp-1187945
|
[
"Cd",
"Yb"
] |
[
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
48,
48,
48,
48
] | 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": 7.545627117156982,
"b": 7.545627117156982,
"c": 7.545627117156982,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Yb3Cd
|
hard_negative
| false
| null | 0
| 0.159451
| -0.029786
| true
|
[
"metallic"
] | null |
mp-1187947
|
[
"Al",
"Yb"
] |
[
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
13,
13,
13,
13
] | 16
| 2
|
[
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 7.376847743988037,
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"c": 7.376847743988037,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Yb3Al
|
hard_negative
| false
| null | 0
| 0.118712
| -0.094227
| true
|
[
"metallic"
] | null |
mp-1187949
|
[
"Zn",
"Pb"
] |
[
30,
30,
30,
30,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 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": 7.726096153259277,
"b": 7.726096153259277,
"c": 7.726096153259277,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
ZnPb3
|
hard_negative
| false
| null | 0
| 0.110691
| 0.110691
| true
|
[
"metallic"
] | null |
mp-1187954
|
[
"Zn",
"In"
] |
[
30,
30,
30,
30,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49
] | 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": 7.381462097167969,
"b": 7.381462097167969,
"c": 7.381462097167969,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
ZnIn3
|
hard_negative
| false
| null | 0
| 0.107041
| 0.107041
| true
|
[
"metallic"
] | null |
mp-1187955
|
[
"Pr",
"Yb"
] |
[
70,
70,
70,
70,
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Yb3Pr
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hard_negative
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mp-1187957
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Yb3Cr
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hard_negative
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mp-1187961
|
[
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Yb3Pm
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hard_negative
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[
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mp-1187964
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[
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Yb3Mo
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hard_negative
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[
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mp-1187982
|
[
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| 225
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Yb3Nd
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hard_negative
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mp-1188063
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| 225
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Yb3Ce
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hard_negative
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mp-1192498
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[
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| 225
|
Tm6Mn23
|
hard_negative
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| 0
| -0.020262
| true
|
[
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mp-1192517
|
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| 225
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Tb6Mn23
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| null | 0
| 0.11562
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| true
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[
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mp-1192635
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[
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Tb6Cu23
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mp-1193017
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|
[
"metallic"
] | null |
mp-1194710
|
[
"Mn",
"Gd"
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[
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[
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[
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] |
{
"a": 12.166421890258789,
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"alpha": 90,
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"gamma": 90
}
| 225
|
Gd6Mn23
|
hard_negative
| false
| null | 0
| 0.926403
| 0.926403
| true
|
[
"metallic"
] | null |
mp-1206346
|
[
"Mg",
"Pt"
] |
[
12,
12,
12,
12,
78,
78,
78,
78,
78,
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78,
78,
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78,
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78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 32
| 2
|
[
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0.5
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[
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0.75
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[
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[
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0
],
[
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0
],
[
0.5,
0,
0
]
] |
{
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"alpha": 90,
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"gamma": 90
}
| 225
|
MgPt7
|
hard_negative
| false
| null | 0
| 0
| -0.293342
| true
|
[
"metallic"
] | null |
mp-1206378
|
[
"Zn",
"Tc"
] |
[
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30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
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30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
43,
43,
43,
43
] | 32
| 2
|
[
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0.5
],
[
0.5,
0,
0.5
],
[
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0
]
] |
{
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"alpha": 90,
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}
| 225
|
Zn7Tc
|
hard_negative
| false
| null | 0
| 0.082578
| -0.052044
| true
|
[
"metallic"
] | null |
mp-1206506
|
[
"O",
"Eu"
] |
[
63,
63,
63,
63,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
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0,
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0.5
],
[
0,
0.5,
0
],
[
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0,
0
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0.75
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[
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[
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[
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0.75
],
[
0.25,
0.25,
0.75
],
[
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0.25
]
] |
{
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"alpha": 90,
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"gamma": 90
}
| 225
|
EuO2
|
hard_negative
| false
| null | 0
| 0.22879
| -2.642187
| true
|
[
"oxide",
"metallic"
] | null |
mp-1206710
|
[
"O",
"La"
] |
[
57,
57,
57,
57,
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
]
] |
{
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"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
LaO
|
hard_negative
| false
| null | 0
| 0.025611
| -3.20433
| true
|
[
"oxide",
"metallic"
] | null |
mp-1206711
|
[
"F",
"Sm"
] |
[
62,
62,
62,
62,
9,
9,
9,
9,
9,
9,
9,
9
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
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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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0.25
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[
0.75,
0.25,
0.75
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[
0.75,
0.75,
0.75
]
] |
{
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"alpha": 90,
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}
| 225
|
SmF2
|
hard_negative
| false
| null | 0
| 0.344216
| -3.627616
| true
|
[
"halide",
"metallic"
] | null |
mp-1206714
|
[
"Al",
"Sn"
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
50,
50,
50,
50
] | 12
| 2
|
[
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[
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],
[
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": 6.70773983001709,
"b": 6.70773983001709,
"c": 6.70773983001709,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Al2Sn
|
hard_negative
| false
| null | 0
| 0.315927
| 0.315927
| true
|
[
"metallic"
] | null |
mp-1206741
|
[
"Si",
"Ir"
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
77,
77,
77,
77
] | 12
| 2
|
[
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.6838603019714355,
"b": 5.6838603019714355,
"c": 5.6838603019714355,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Si2Ir
|
hard_negative
| false
| null | 0
| 0.058271
| -0.54036
| true
|
[
"metallic"
] | null |
mp-1206821
|
[
"O",
"Cr"
] |
[
24,
24,
24,
24,
24,
24,
24,
24,
8,
8,
8,
8
] | 12
| 2
|
[
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.727034091949463,
"b": 5.727034091949463,
"c": 5.727034091949463,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Cr2O
|
hard_negative
| false
| null | 0
| 1.32185
| 0.007079
| true
|
[
"oxide",
"metallic"
] | null |
mp-1206874
|
[
"H",
"Co"
] |
[
27,
27,
27,
27,
1,
1,
1,
1
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.6859233379364014,
"b": 3.6859233379364014,
"c": 3.6859233379364014,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
CoH
|
hard_negative
| false
| null | 0
| 0
| -0.051943
| true
|
[
"metallic"
] | null |
mp-1206982
|
[
"Sb",
"Pb"
] |
[
51,
51,
51,
51,
82,
82,
82,
82
] | 8
| 2
|
[
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 6.322486400604248,
"b": 6.322486400604248,
"c": 6.322486400604248,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
SbPb
|
hard_negative
| false
| null | 0
| 0.039496
| 0.039496
| true
|
[
"metallic"
] | null |
mp-1206987
|
[
"O",
"Th"
] |
[
90,
90,
90,
90,
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": 5.098323822021484,
"b": 5.098323822021484,
"c": 5.098323822021484,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
ThO
|
hard_negative
| false
| null | 0
| 0.28298
| -2.992863
| true
|
[
"oxide",
"metallic"
] | null |
mp-1207087
|
[
"F",
"La"
] |
[
57,
57,
57,
57,
9,
9,
9,
9,
9,
9,
9,
9
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 5.923520088195801,
"b": 5.923520088195801,
"c": 5.923520088195801,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
LaF2
|
hard_negative
| false
| null | 0
| 0.218849
| -3.788501
| true
|
[
"halide",
"metallic"
] | null |
mp-1208639
|
[
"C",
"Sr"
] |
[
38,
38,
38,
38,
6,
6,
6,
6
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 5.678592205047607,
"b": 5.678592205047607,
"c": 5.678592205047607,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
SrC
|
hard_negative
| false
| null | 0
| 1.294638
| 1.199147
| true
|
[
"metallic"
] | null |
mp-12087
|
[
"S",
"Cu"
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16
] | 12
| 2
|
[
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.5529561042785645,
"b": 5.5529561042785645,
"c": 5.5529561042785645,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Cu2S
|
hard_negative
| false
| null | 0
| 0.094264
| -0.11781
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1209181
|
[
"N",
"Rb"
] |
[
37,
37,
37,
37,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 6.1128621101379395,
"b": 6.1128621101379395,
"c": 6.1128621101379395,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
RbN
|
hard_negative
| false
| null | 0
| 1.338817
| 1.245348
| true
|
[
"metallic"
] | null |
mp-1209332
|
[
"O",
"Rb"
] |
[
37,
37,
37,
37,
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": 5.791131973266602,
"b": 5.791131973266602,
"c": 5.791131973266602,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Rb2O2
|
hard_negative
| false
| null | 0
| 0.334239
| -0.898754
| true
|
[
"oxide",
"metallic"
] | null |
mp-1210274
|
[
"C",
"Na"
] |
[
11,
11,
11,
11,
11,
11,
11,
11,
6,
6,
6,
6
] | 12
| 2
|
[
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 6.2275261878967285,
"b": 6.2275261878967285,
"c": 6.2275261878967285,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Na2C
|
hard_negative
| false
| null | 0
| 1.273791
| 1.273791
| true
|
[
"metallic"
] | null |
mp-1210743
|
[
"Li",
"C"
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
6,
6,
6,
6
] | 12
| 2
|
[
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.191554069519043,
"b": 5.191554069519043,
"c": 5.191554069519043,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Li2C
|
hard_negative
| true
| 8
| 0
| 0.914418
| 0.847831
| true
|
[
"li",
"metallic"
] | null |
mp-1211945
|
[
"C",
"K"
] |
[
19,
19,
19,
19,
19,
19,
19,
19,
6,
6,
6,
6
] | 12
| 2
|
[
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 7.194191932678223,
"b": 7.194191932678223,
"c": 7.194191932678223,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
K2C
|
hard_negative
| false
| null | 0
| 1.38794
| 1.370603
| true
|
[
"metallic"
] | null |
mp-1213702
|
[
"O",
"Cs"
] |
[
55,
55,
55,
55,
8,
8,
8,
8
] | 8
| 2
|
[
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 6.059515953063965,
"b": 6.059515953063965,
"c": 6.059515953063965,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Cs2O2
|
hard_negative
| false
| null | 0
| 0.301073
| -0.923151
| true
|
[
"oxide",
"metallic"
] | null |
mp-1213965
|
[
"C",
"Ca"
] |
[
20,
20,
20,
20,
6,
6,
6,
6
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 5.2909321784973145,
"b": 5.2909321784973145,
"c": 5.2909321784973145,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
CaC
|
hard_negative
| false
| null | 0
| 1.136148
| 1.032626
| true
|
[
"metallic"
] | null |
mp-1221492
|
[
"O",
"Mo"
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
8,
8,
8,
8
] | 12
| 2
|
[
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 5.584799766540527,
"b": 5.584799766540527,
"c": 5.584799766540527,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Mo2O
|
hard_negative
| false
| null | 0
| 2.457891
| 1.447113
| true
|
[
"oxide",
"metallic"
] | null |
mp-1227285
|
[
"Pd",
"Bi"
] |
[
83,
83,
83,
83,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 16
| 2
|
[
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
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
]
] |
{
"a": 6.526172637939453,
"b": 6.526172637939453,
"c": 6.526172637939453,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
BiPd3
|
hard_negative
| false
| null | 0
| 0.024379
| -0.209014
| true
|
[
"metallic"
] | null |
mp-1229090
|
[
"S",
"Ag"
] |
[
47,
47,
47,
47,
47,
47,
47,
47,
16,
16,
16,
16
] | 12
| 2
|
[
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
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0.6170215010643005,
0.6170215010643005,
0.6170215010643005
],
[
0.8446723222732544,
0.8446723222732544,
0.8446723222732544
],
[
0.6553276777267456,
0.8446723222732544,
0.344672292470932
],
[
0.8446723222732544,
0.8446723222732544,
0.155327707529068
],
[
0.8446723222732544,
0.6553276777267456,
0.344672292470932
],
[
0.6553276777267456,
0.6553276777267456,
0.8446723222732544
],
[
0.6553276777267456,
0.8446723222732544,
0.6553276777267456
],
[
0.8446723222732544,
0.6553276777267456,
0.6553276777267456
],
[
0.6553276777267456,
0.6553276777267456,
0.155327707529068
],
[
0,
0.19879090785980225,
0
],
[
0.8012090921401978,
0,
0
],
[
0.6987909078598022,
0.5,
0
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[
0.5,
0,
0.30120909214019775
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[
0,
0.5,
0.6987909078598022
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[
0.5,
0.30120909214019775,
0
],
[
0.8829784989356995,
0.3829784691333771,
0.8829784989356995
],
[
0.6170215010643005,
0.8829784989356995,
0.8829784989356995
],
[
0.8829784989356995,
0.6170215010643005,
0.8829784989356995
],
[
0.8829784989356995,
0.3829784691333771,
0.11702151596546173
],
[
0.6170215010643005,
0.8829784989356995,
0.11702151596546173
],
[
0.6170215010643005,
0.11702151596546173,
0.8829784989356995
],
[
0.8829784989356995,
0.6170215010643005,
0.11702151596546173
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[
0.6170215010643005,
0.11702151596546173,
0.11702151596546173
],
[
0.25,
0.75,
0
],
[
0.25,
0.25,
0
],
[
0.25,
0,
0.75
],
[
0,
0.25,
0.75
],
[
0,
0.25,
0.25
],
[
0.25,
0,
0.25
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0.25,
0.25,
0.5
],
[
0.25,
0.75,
0.5
],
[
0.25,
0.5,
0.25
],
[
0,
0.75,
0.25
],
[
0,
0.75,
0.75
],
[
0.25,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.75,
0.75,
0.5
],
[
0.75,
0.25,
0.5
],
[
0.75,
0,
0.25
],
[
0.5,
0.25,
0.25
],
[
0.5,
0.25,
0.75
],
[
0.75,
0,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.75,
0.25,
0
],
[
0.75,
0.75,
0
],
[
0.75,
0.5,
0.75
],
[
0.5,
0.75,
0.75
],
[
0.5,
0.75,
0.25
],
[
0.75,
0.5,
0.25
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0
]
] |
{
"a": 13.353764533996582,
"b": 13.353764533996582,
"c": 13.353764533996582,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Sc11Os4
|
hard_negative
| false
| null | 0
| 0
| -0.370752
| true
|
[
"metallic"
] | null |
mp-1232234
|
[
"Se",
"Pm"
] |
[
61,
61,
61,
61,
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,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.921078681945801,
"b": 5.921078681945801,
"c": 5.921078681945801,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
PmSe
|
hard_negative
| false
| null | 0
| 0
| -2.105092
| true
|
[
"metallic"
] | null |
mp-1232235
|
[
"S",
"Pm"
] |
[
61,
61,
61,
61,
16,
16,
16,
16
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 5.696952819824219,
"b": 5.696952819824219,
"c": 5.696952819824219,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
PmS
|
hard_negative
| false
| null | 0
| 0
| -2.308026
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1232419
|
[
"Cs",
"Ac"
] |
[
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
89,
89,
89,
89
] | 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": 10.96908187866211,
"b": 10.96908187866211,
"c": 10.96908187866211,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Cs3Ac
|
hard_negative
| false
| null | 0
| 0.535925
| 0.535925
| true
|
[
"metallic"
] | null |
mp-1232422
|
[
"Yb",
"Hf"
] |
[
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
72,
72,
72,
72
] | 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": 7.633909225463867,
"b": 7.633909225463867,
"c": 7.633909225463867,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Yb3Hf
|
hard_negative
| false
| null | 0
| 0.225598
| 0.225598
| true
|
[
"metallic"
] | null |
mp-1240
|
[
"S",
"Ho"
] |
[
67,
67,
67,
67,
16,
16,
16,
16
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.471367359161377,
"b": 5.471367359161377,
"c": 5.471367359161377,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
HoS
|
hard_negative
| false
| null | 0
| 0
| -2.220644
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1245811
|
[
"Cu",
"As"
] |
[
29,
29,
29,
29,
33,
33,
33,
33,
33,
33,
33,
33
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
]
] |
{
"a": 6.044800281524658,
"b": 6.044800281524658,
"c": 6.044800281524658,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
CuAs2
|
hard_negative
| false
| null | 0
| 0.151456
| 0.151456
| true
|
[
"metallic"
] | null |
mp-1245924
|
[
"B",
"Ti"
] |
[
22,
22,
22,
22,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 52
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.6696875095367432,
0,
0.16968749463558197
],
[
0.5,
0.16968749463558197,
0.16968749463558197
],
[
0.5,
0.8303124904632568,
0.16968749463558197
],
[
0.6696875095367432,
0,
0.8303124904632568
],
[
0.33031249046325684,
0,
0.16968749463558197
],
[
0.6696875095367432,
0.16968749463558197,
0
],
[
0.6696875095367432,
0.8303124904632568,
0
],
[
0.5,
0.16968749463558197,
0.8303124904632568
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[
0.33031249046325684,
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0
],
[
0.33031249046325684,
0.16968749463558197,
0
],
[
0.5,
0.8303124904632568,
0.8303124904632568
],
[
0.33031249046325684,
0,
0.8303124904632568
],
[
0.6696875095367432,
0.5,
0.6696875095367432
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[
0.5,
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0.6696875095367432
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[
0.5,
0.33031249046325684,
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[
0.6696875095367432,
0.5,
0.33031249046325684
],
[
0.33031249046325684,
0.5,
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],
[
0.6696875095367432,
0.6696875095367432,
0.5
],
[
0.6696875095367432,
0.33031249046325684,
0.5
],
[
0.5,
0.6696875095367432,
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[
0.33031249046325684,
0.33031249046325684,
0.5
],
[
0.33031249046325684,
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0.5
],
[
0.5,
0.33031249046325684,
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],
[
0.33031249046325684,
0.5,
0.33031249046325684
],
[
0.16968749463558197,
0,
0.6696875095367432
],
[
0,
0.16968749463558197,
0.6696875095367432
],
[
0,
0.8303124904632568,
0.6696875095367432
],
[
0.16968749463558197,
0,
0.33031249046325684
],
[
0.8303124904632568,
0,
0.6696875095367432
],
[
0.16968749463558197,
0.16968749463558197,
0.5
],
[
0.16968749463558197,
0.8303124904632568,
0.5
],
[
0,
0.16968749463558197,
0.33031249046325684
],
[
0.8303124904632568,
0.8303124904632568,
0.5
],
[
0.8303124904632568,
0.16968749463558197,
0.5
],
[
0,
0.8303124904632568,
0.33031249046325684
],
[
0.8303124904632568,
0,
0.33031249046325684
],
[
0.16968749463558197,
0.5,
0.16968749463558197
],
[
0,
0.6696875095367432,
0.16968749463558197
],
[
0,
0.33031249046325684,
0.16968749463558197
],
[
0.16968749463558197,
0.5,
0.8303124904632568
],
[
0.8303124904632568,
0.5,
0.16968749463558197
],
[
0.16968749463558197,
0.6696875095367432,
0
],
[
0.16968749463558197,
0.33031249046325684,
0
],
[
0,
0.6696875095367432,
0.8303124904632568
],
[
0.8303124904632568,
0.33031249046325684,
0
],
[
0.8303124904632568,
0.6696875095367432,
0
],
[
0,
0.33031249046325684,
0.8303124904632568
],
[
0.8303124904632568,
0.5,
0.8303124904632568
]
] |
{
"a": 7.352139472961426,
"b": 7.352139472961426,
"c": 7.352139472961426,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
TiB12
|
hard_negative
| false
| null | 0
| 0.150036
| -0.10371
| true
|
[
"metallic"
] | null |
mp-1246900
|
[
"Cu",
"As"
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
33,
33,
33,
33
] | 16
| 2
|
[
[
0.5,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.9769673347473145,
"b": 5.9769673347473145,
"c": 5.9769673347473145,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Cu3As
|
hard_negative
| false
| null | 0
| 0.138872
| 0.138872
| true
|
[
"metallic"
] | null |
mp-1252369
|
[
"Si",
"Os"
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
76,
76,
76,
76
] | 16
| 2
|
[
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 6.025060176849365,
"b": 6.025060176849365,
"c": 6.025060176849365,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 225
|
Si3Os
|
hard_negative
| false
| null | 0
| 0.655979
| 0.282213
| true
|
[
"metallic"
] | null |
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