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-1326
|
[
"Nb",
"Sn"
] |
[
41,
41,
41,
41,
41,
41,
50,
50
] | 8
| 2
|
[
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.75,
0
],
[
0.5,
0.25,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.324564456939697,
"b": 5.324564456939697,
"c": 5.324564456939697,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
Nb3Sn
|
hard_negative
| false
| null | 0
| 0
| -0.219883
| true
|
[
"metallic"
] | null |
mp-1373
|
[
"Ge",
"Nb"
] |
[
41,
41,
41,
41,
41,
41,
32,
32
] | 8
| 2
|
[
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.75,
0
],
[
0.5,
0.25,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.1715264320373535,
"b": 5.1715264320373535,
"c": 5.1715264320373535,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
Nb3Ge
|
hard_negative
| false
| null | 0
| 0.053667
| -0.266319
| true
|
[
"metallic"
] | null |
mp-1387
|
[
"Al",
"V"
] |
[
13,
13,
23,
23,
23,
23,
23,
23
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.75,
0
],
[
0.5,
0.25,
0
]
] |
{
"a": 4.789555072784424,
"b": 4.789555072784424,
"c": 4.789555072784424,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
AlV3
|
hard_negative
| false
| null | 0
| 0
| -0.169028
| true
|
[
"metallic"
] | null |
mp-13909
|
[
"K",
"Sn"
] |
[
19,
19,
19,
19,
19,
19,
19,
19,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 54
| 2
|
[
[
0,
0.25,
0.5
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0,
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[
0.5,
0,
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0,
0.25
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[
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0
],
[
0.25,
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0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
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[
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0
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[
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0,
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[
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0
],
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0,
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[
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0,
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[
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0
],
[
0,
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[
0,
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[
0,
0.6920788288116455,
0.11753526329994202
],
[
0.8079211711883545,
0.5,
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[
0.1920788437128067,
0.5,
0.382464736700058
],
[
0.6175352931022644,
0.1920788437128067,
0.5
],
[
0.382464736700058,
0.1920788437128067,
0.5
],
[
0.5,
0.6175352931022644,
0.8079211711883545
],
[
0.5,
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[
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0.6839374303817749
],
[
0.1839374452829361,
0.1839374452829361,
0.1839374452829361
],
[
0.5,
0.25,
0
],
[
0.5,
0.75,
0
],
[
0,
0.5,
0.75
],
[
0,
0.5,
0.25
],
[
0.75,
0,
0.5
],
[
0.25,
0,
0.5
]
] |
{
"a": 12.487303733825684,
"b": 12.487303733825684,
"c": 12.487303733825684,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
K4Sn23
|
hard_negative
| false
| null | 0
| 0
| -0.117405
| true
|
[
"metallic"
] | null |
mp-1412
|
[
"Ti",
"Sb"
] |
[
22,
22,
22,
22,
22,
22,
51,
51
] | 8
| 2
|
[
[
0.5,
0.25,
0
],
[
0.5,
0.75,
0
],
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 5.230958938598633,
"b": 5.230958938598633,
"c": 5.230958938598633,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
Ti3Sb
|
hard_negative
| false
| null | 0
| 0
| -0.432556
| true
|
[
"metallic"
] | null |
mp-1458
|
[
"Nb",
"Ir"
] |
[
41,
41,
41,
41,
41,
41,
77,
77
] | 8
| 2
|
[
[
0.5,
0.25,
0
],
[
0.5,
0.75,
0
],
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 5.172107219696045,
"b": 5.172107219696045,
"c": 5.172107219696045,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
Nb3Ir
|
hard_negative
| false
| null | 0
| 0
| -0.402663
| true
|
[
"metallic"
] | null |
mp-1545
|
[
"Nb",
"Rh"
] |
[
41,
41,
41,
41,
41,
41,
45,
45
] | 8
| 2
|
[
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.75,
0
],
[
0.5,
0.25,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.17146110534668,
"b": 5.17146110534668,
"c": 5.17146110534668,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
Nb3Rh
|
hard_negative
| false
| null | 0
| 0
| -0.254732
| true
|
[
"metallic"
] | null |
mp-1555
|
[
"V",
"Sb"
] |
[
23,
23,
23,
23,
23,
23,
51,
51
] | 8
| 2
|
[
[
0.5,
0.25,
0
],
[
0.5,
0.75,
0
],
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.90962553024292,
"b": 4.90962553024292,
"c": 4.90962553024292,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
V3Sb
|
hard_negative
| false
| null | 0
| 0
| -0.263251
| true
|
[
"metallic"
] | null |
mp-1578
|
[
"V",
"Rh"
] |
[
23,
23,
23,
23,
23,
23,
45,
45
] | 8
| 2
|
[
[
0.5,
0.25,
0
],
[
0.5,
0.75,
0
],
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.752803325653076,
"b": 4.752803325653076,
"c": 4.752803325653076,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
V3Rh
|
hard_negative
| false
| null | 0
| 0
| -0.354941
| true
|
[
"metallic"
] | null |
mp-1585
|
[
"V",
"Co"
] |
[
23,
23,
23,
23,
23,
23,
27,
27
] | 8
| 2
|
[
[
0.5,
0.25,
0
],
[
0.5,
0.75,
0
],
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.620523929595947,
"b": 4.620523929595947,
"c": 4.620523929595947,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
V3Co
|
hard_negative
| false
| null | 0
| 0
| -0.145599
| true
|
[
"metallic"
] | null |
mp-1604
|
[
"O",
"Pt"
] |
[
78,
78,
78,
78,
78,
78,
8,
8,
8,
8,
8,
8,
8,
8
] | 14
| 2
|
[
[
0,
0.75,
0.5
],
[
0,
0.25,
0.5
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
],
[
0.25,
0.5,
0
],
[
0.75,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.75,
0.25
]
] |
{
"a": 5.602651596069336,
"b": 5.602651596069336,
"c": 5.602651596069336,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
Pt3O4
|
hard_negative
| false
| null | 0
| 0
| -0.826783
| true
|
[
"oxide",
"metallic"
] | null |
mp-1609
|
[
"Cr",
"Ir"
] |
[
24,
24,
24,
24,
24,
24,
77,
77
] | 8
| 2
|
[
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.75,
0
],
[
0.5,
0.25,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.614636421203613,
"b": 4.614636421203613,
"c": 4.614636421203613,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
Cr3Ir
|
hard_negative
| false
| null | 0
| 0.22667
| 0.140516
| true
|
[
"metallic"
] | null |
mp-1630
|
[
"Zr",
"Hg"
] |
[
40,
40,
40,
40,
40,
40,
80,
80
] | 8
| 2
|
[
[
0.5,
0.25,
0
],
[
0.5,
0.75,
0
],
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 5.591219902038574,
"b": 5.591219902038574,
"c": 5.591219902038574,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
Zr3Hg
|
hard_negative
| false
| null | 0
| 0
| -0.179215
| true
|
[
"metallic"
] | null |
mp-1664
|
[
"V",
"Pd"
] |
[
23,
23,
23,
23,
23,
23,
46,
46
] | 8
| 2
|
[
[
0,
0.75,
0.5
],
[
0,
0.25,
0.5
],
[
0.75,
0.5,
0
],
[
0.25,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0.5,
0,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.808751106262207,
"b": 4.808751106262207,
"c": 4.808751106262207,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
V3Pd
|
hard_negative
| false
| null | 0
| 0
| -0.153891
| true
|
[
"metallic"
] | null |
mp-1786
|
[
"Ti",
"Au"
] |
[
22,
22,
22,
22,
22,
22,
79,
79
] | 8
| 2
|
[
[
0.5,
0.25,
0
],
[
0.5,
0.75,
0
],
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 5.0860066413879395,
"b": 5.0860066413879395,
"c": 5.0860066413879395,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
Ti3Au
|
hard_negative
| false
| null | 0
| 0
| -0.386484
| true
|
[
"metallic"
] | null |
mp-186
|
[
"Na",
"Si"
] |
[
11,
11,
11,
11,
11,
11,
11,
11,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 54
| 2
|
[
[
0,
0.25,
0.5
],
[
0,
0.75,
0.5
],
[
0.5,
0,
0.75
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[
0.5,
0,
0.25
],
[
0.75,
0.5,
0
],
[
0.25,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.6842464208602905,
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0.3157535791397095
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[
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[
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[
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[
0.3157535791397095,
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[
0.6842464208602905,
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[
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[
0,
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[
0.5,
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[
0.5,
0.6170778274536133,
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[
0.6170778274536133,
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0.5
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0.5
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[
0.1922585368156433,
0.5,
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[
0.8077414631843567,
0.5,
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0
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0
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0,
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[
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0,
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[
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0
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[
0,
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[
0,
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[
0,
0.6922585368156433,
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[
0.8077414631843567,
0.5,
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0.5,
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0.6170778274536133,
0.1922585368156433,
0.5
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[
0.3829221725463867,
0.1922585368156433,
0.5
],
[
0.5,
0.6170778274536133,
0.8077414631843567
],
[
0.5,
0.3829221725463867,
0.1922585368156433
],
[
0.6842464208602905,
0.3157535791397095,
0.6842464208602905
],
[
0.18424642086029053,
0.18424642086029053,
0.18424642086029053
],
[
0.5,
0.25,
0
],
[
0.5,
0.75,
0
],
[
0,
0.5,
0.75
],
[
0,
0.5,
0.25
],
[
0.75,
0,
0.5
],
[
0.25,
0,
0.5
]
] |
{
"a": 10.185216903686523,
"b": 10.185216903686523,
"c": 10.185216903686523,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
Na4Si23
|
hard_negative
| false
| null | 0
| 0.02621
| 0.005658
| true
|
[
"metallic"
] | null |
mp-1932
|
[
"Nb",
"Os"
] |
[
41,
41,
41,
41,
41,
41,
76,
76
] | 8
| 2
|
[
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.75,
0
],
[
0.5,
0.25,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.171070098876953,
"b": 5.171070098876953,
"c": 5.171070098876953,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
Nb3Os
|
hard_negative
| false
| null | 0
| 0
| -0.281671
| true
|
[
"metallic"
] | null |
mp-2006
|
[
"V",
"Ir"
] |
[
23,
23,
23,
23,
23,
23,
77,
77
] | 8
| 2
|
[
[
0.5,
0.25,
0
],
[
0.5,
0.75,
0
],
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.762716293334961,
"b": 4.762716293334961,
"c": 4.762716293334961,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
V3Ir
|
hard_negative
| false
| null | 0
| 0
| -0.558455
| true
|
[
"metallic"
] | null |
mp-2053
|
[
"Nb",
"Sb"
] |
[
41,
41,
41,
41,
41,
41,
51,
51
] | 8
| 2
|
[
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.75,
0
],
[
0.5,
0.25,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.302473545074463,
"b": 5.302473545074463,
"c": 5.302473545074463,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
Nb3Sb
|
hard_negative
| false
| null | 0
| 0
| -0.345507
| true
|
[
"metallic"
] | null |
mp-20609
|
[
"O",
"Cr"
] |
[
24,
24,
24,
24,
24,
24,
8,
8
] | 8
| 2
|
[
[
0,
0.25,
0.5
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
],
[
0,
0.75,
0.5
],
[
0.25,
0.5,
0
],
[
0.75,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.217990875244141,
"b": 5.217990875244141,
"c": 5.217990875244141,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
Cr3O
|
hard_negative
| false
| null | 0
| 1.807543
| 0.821465
| true
|
[
"oxide",
"metallic"
] | null |
mp-20685
|
[
"Cr",
"Ge"
] |
[
24,
24,
24,
24,
24,
24,
32,
32
] | 8
| 2
|
[
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.75,
0
],
[
0.5,
0.25,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.549394607543945,
"b": 4.549394607543945,
"c": 4.549394607543945,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
Cr3Ge
|
hard_negative
| false
| null | 0
| 0.092203
| 0.092203
| true
|
[
"metallic"
] | null |
mp-21342
|
[
"V",
"Sn"
] |
[
23,
23,
23,
23,
23,
23,
50,
50
] | 8
| 2
|
[
[
0.5,
0.25,
0
],
[
0.5,
0.75,
0
],
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.9385881423950195,
"b": 4.9385881423950195,
"c": 4.9385881423950195,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
V3Sn
|
hard_negative
| false
| null | 0
| 0
| -0.100637
| true
|
[
"metallic"
] | null |
mp-21369
|
[
"O",
"W"
] |
[
74,
74,
74,
74,
74,
74,
8,
8
] | 8
| 2
|
[
[
0.5,
0.75,
0
],
[
0,
0.5,
0.75
],
[
0.25,
0,
0.5
],
[
0.5,
0.25,
0
],
[
0,
0.5,
0.25
],
[
0.75,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.9801411628723145,
"b": 4.9801411628723145,
"c": 4.9801411628723145,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
W3O
|
hard_negative
| false
| null | 0
| 3.105507
| 2.341757
| true
|
[
"oxide",
"metallic"
] | null |
mp-22060
|
[
"Nb",
"In"
] |
[
41,
41,
41,
41,
41,
41,
49,
49
] | 8
| 2
|
[
[
0,
0.75,
0.5
],
[
0,
0.25,
0.5
],
[
0.75,
0.5,
0
],
[
0.25,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0.5,
0,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.328052520751953,
"b": 5.328052520751953,
"c": 5.328052520751953,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
Nb3In
|
hard_negative
| false
| null | 0
| 0
| -0.049219
| true
|
[
"metallic"
] | null |
mp-22068
|
[
"Nb",
"Pb"
] |
[
41,
41,
41,
41,
41,
41,
82,
82
] | 8
| 2
|
[
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.75,
0
],
[
0.5,
0.25,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.387071132659912,
"b": 5.387071132659912,
"c": 5.387071132659912,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
Nb3Pb
|
hard_negative
| false
| null | 0
| 0.120693
| 0.120693
| true
|
[
"metallic"
] | null |
mp-2211
|
[
"V",
"Pt"
] |
[
23,
23,
23,
23,
23,
23,
78,
78
] | 8
| 2
|
[
[
0,
0.75,
0.5
],
[
0,
0.25,
0.5
],
[
0.75,
0.5,
0
],
[
0.25,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0.5,
0,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.788086891174316,
"b": 4.788086891174316,
"c": 4.788086891174316,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
V3Pt
|
hard_negative
| false
| null | 0
| 0
| -0.427115
| true
|
[
"metallic"
] | null |
mp-22568
|
[
"V",
"Ga"
] |
[
23,
23,
23,
23,
23,
23,
31,
31
] | 8
| 2
|
[
[
0.5,
0.25,
0
],
[
0.5,
0.75,
0
],
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.7643046379089355,
"b": 4.7643046379089355,
"c": 4.7643046379089355,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
V3Ga
|
hard_negative
| false
| null | 0
| 0
| -0.22573
| true
|
[
"metallic"
] | null |
mp-2339
|
[
"Ti",
"Pt"
] |
[
22,
22,
22,
22,
22,
22,
78,
78
] | 8
| 2
|
[
[
0,
0.25,
0.5
],
[
0,
0.75,
0.5
],
[
0.25,
0.5,
0
],
[
0.75,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 5.025763511657715,
"b": 5.025763511657715,
"c": 5.025763511657715,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
Ti3Pt
|
hard_negative
| false
| null | 0
| 0
| -0.684364
| true
|
[
"metallic"
] | null |
mp-2354
|
[
"Ti",
"Hg"
] |
[
22,
22,
22,
22,
22,
22,
80,
80
] | 8
| 2
|
[
[
0.5,
0.25,
0
],
[
0.5,
0.75,
0
],
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 5.1770782470703125,
"b": 5.1770782470703125,
"c": 5.1770782470703125,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
Ti3Hg
|
hard_negative
| false
| null | 0
| 0
| -0.128663
| true
|
[
"metallic"
] | null |
mp-2377
|
[
"Ga",
"Mo"
] |
[
31,
31,
42,
42,
42,
42,
42,
42
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.75,
0
],
[
0.5,
0.25,
0
]
] |
{
"a": 4.9452948570251465,
"b": 4.9452948570251465,
"c": 4.9452948570251465,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
GaMo3
|
hard_negative
| false
| null | 0
| 0
| -0.167453
| true
|
[
"metallic"
] | null |
mp-24659
|
[
"H",
"U"
] |
[
92,
92,
1,
1,
1,
1,
1,
1
] | 8
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.25,
0
],
[
0.5,
0.75,
0
],
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
]
] |
{
"a": 4.186106204986572,
"b": 4.186106204986572,
"c": 4.186106204986572,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
UH3
|
hard_negative
| false
| null | 0
| 0.011184
| -0.450478
| true
|
[
"metallic"
] | null |
mp-2496
|
[
"Sn",
"Cs"
] |
[
55,
55,
55,
55,
55,
55,
55,
55,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 54
| 2
|
[
[
0,
0.25,
0.5
],
[
0,
0.75,
0.5
],
[
0.5,
0,
0.75
],
[
0.5,
0,
0.25
],
[
0.75,
0.5,
0
],
[
0.25,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.3816918730735779,
0.19266588985919952
],
[
0.5,
0.6183081269264221,
0.8073341250419617
],
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| 223
|
Cs4Sn23
|
hard_negative
| false
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| 0
| -0.188012
| true
|
[
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mp-2567
|
[
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[
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| 223
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V3Si
|
hard_negative
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| true
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[
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mp-259
|
[
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[
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| 223
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AlMo3
|
hard_negative
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| 0
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| true
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[
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mp-2663
|
[
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[
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78,
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| 223
|
Nb3Pt
|
hard_negative
| false
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| 0
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| true
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[
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mp-2670
|
[
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[
41,
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41,
31,
31
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| 223
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Nb3Ga
|
hard_negative
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[
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mp-2752
|
[
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[
41,
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79,
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| 223
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Nb3Au
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hard_negative
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mp-27800
|
[
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K4Ge23
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hard_negative
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mp-28979
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mp-292
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mp-30424
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0.30107009410858154,
0
],
[
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0
],
[
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0,
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],
[
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0
],
[
0.6989299058914185,
0,
0.16307507455348969
],
[
0.6989299058914185,
0,
0.8369249105453491
],
[
0.16307507455348969,
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0
],
[
0,
0.8369249105453491,
0.6989299058914185
],
[
0.5,
0.25,
0
],
[
0.5,
0.75,
0
],
[
0,
0.5,
0.75
],
[
0,
0.5,
0.25
],
[
0.75,
0,
0.5
],
[
0.25,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 7.861043453216553,
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"c": 7.861043453216553,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
Zn3Au
|
hard_negative
| false
| null | 0
| 0
| -0.176855
| true
|
[
"metallic"
] | null |
mp-30788
|
[
"Mo",
"Sn"
] |
[
50,
50,
42,
42,
42,
42,
42,
42
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.75,
0
],
[
0.5,
0.25,
0
]
] |
{
"a": 5.099885940551758,
"b": 5.099885940551758,
"c": 5.099885940551758,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
SnMo3
|
hard_negative
| false
| null | 0
| 0.055092
| 0.055092
| true
|
[
"metallic"
] | null |
mp-30790
|
[
"Zr",
"Mo"
] |
[
40,
40,
42,
42,
42,
42,
42,
42
] | 8
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.75,
0
],
[
0.5,
0.25,
0
],
[
0.75,
0,
0.5
],
[
0.25,
0,
0.5
]
] |
{
"a": 5.20605993270874,
"b": 5.20605993270874,
"c": 5.20605993270874,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
ZrMo3
|
hard_negative
| false
| null | 0
| 0.332144
| 0.227825
| true
|
[
"metallic"
] | null |
mp-30830
|
[
"V",
"Pb"
] |
[
23,
23,
23,
23,
23,
23,
82,
82
] | 8
| 2
|
[
[
0.5,
0.25,
0
],
[
0.5,
0.75,
0
],
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 5.027516841888428,
"b": 5.027516841888428,
"c": 5.027516841888428,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
V3Pb
|
hard_negative
| false
| null | 0
| 0.247814
| 0.247814
| true
|
[
"metallic"
] | null |
mp-30871
|
[
"Sn",
"Ta"
] |
[
73,
73,
73,
73,
73,
73,
50,
50
] | 8
| 2
|
[
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.75,
0
],
[
0.5,
0.25,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.298978805541992,
"b": 5.298978805541992,
"c": 5.298978805541992,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
Ta3Sn
|
hard_negative
| false
| null | 0
| 0
| -0.076529
| true
|
[
"metallic"
] | null |
mp-30876
|
[
"Zr",
"Sn"
] |
[
40,
40,
40,
40,
40,
40,
50,
50
] | 8
| 2
|
[
[
0.5,
0.25,
0
],
[
0.5,
0.75,
0
],
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 5.638735771179199,
"b": 5.638735771179199,
"c": 5.638735771179199,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
Zr3Sn
|
hard_negative
| false
| null | 0
| 0.028289
| -0.398645
| true
|
[
"metallic"
] | null |
mp-416
|
[
"Cr",
"Os"
] |
[
24,
24,
24,
24,
24,
24,
76,
76
] | 8
| 2
|
[
[
0.75,
0.5,
0
],
[
0.25,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0.5,
0,
0.25
],
[
0,
0.25,
0.5
],
[
0,
0.75,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.61734676361084,
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"c": 4.61734676361084,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
Cr3Os
|
hard_negative
| false
| null | 0
| 0.224185
| 0.224185
| true
|
[
"metallic"
] | null |
mp-446
|
[
"Cr",
"Pt"
] |
[
24,
24,
24,
24,
24,
24,
78,
78
] | 8
| 2
|
[
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
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[
0.5,
0.75,
0
],
[
0.5,
0.25,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.703719139099121,
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"c": 4.703719139099121,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
Cr3Pt
|
hard_negative
| false
| null | 0
| 0.247039
| 0.109119
| true
|
[
"metallic"
] | null |
mp-494
|
[
"Ge",
"Mo"
] |
[
32,
32,
42,
42,
42,
42,
42,
42
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.75,
0
],
[
0.5,
0.25,
0
]
] |
{
"a": 4.939964771270752,
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"c": 4.939964771270752,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
GeMo3
|
hard_negative
| false
| null | 0
| 0
| -0.154945
| true
|
[
"metallic"
] | null |
mp-504970
|
[
"H",
"U"
] |
[
92,
92,
92,
92,
92,
92,
92,
92,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 32
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0,
0.5
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[
0.75,
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0.5
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[
0,
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[
0,
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[
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0
],
[
0.5,
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0
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[
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0.5
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[
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0.5
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[
0.3448658883571625,
0.5,
0.8040592074394226
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[
0.6551341414451599,
0.5,
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[
0.3040592074394226,
0,
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[
0.15513412654399872,
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0
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[
0.8448658585548401,
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0
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[
0.3040592074394226,
0,
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0
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[
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[
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0
],
[
0,
0.8448658585548401,
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[
0,
0.15513412654399872,
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[
0,
0.8448658585548401,
0.3040592074394226
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[
0.6551341414451599,
0.5,
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[
0.3448658883571625,
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],
[
0.8040592074394226,
0.3448658883571625,
0.5
],
[
0.1959407925605774,
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0.5
],
[
0.5,
0.8040592074394226,
0.6551341414451599
],
[
0.5,
0.1959407925605774,
0.3448658883571625
]
] |
{
"a": 6.667596340179443,
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"c": 6.667596340179443,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
UH3
|
hard_negative
| false
| null | 0
| 0
| -0.461662
| true
|
[
"metallic"
] | null |
mp-505570
|
[
"H",
"Pa"
] |
[
91,
91,
91,
91,
91,
91,
91,
91,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 32
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
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[
0.25,
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[
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0.5,
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0
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[
0,
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[
0,
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[
0,
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[
0,
0.8450294733047485,
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[
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[
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[
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0.5
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[
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[
0.5,
0.8035116791725159,
0.6549705266952515
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[
0.5,
0.19648832082748413,
0.3450295031070709
]
] |
{
"a": 6.713622570037842,
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"c": 6.713622570037842,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
PaH3
|
hard_negative
| false
| null | 0
| 0
| -0.42285
| true
|
[
"metallic"
] | null |
mp-531
|
[
"Si",
"K"
] |
[
19,
19,
19,
19,
19,
19,
19,
19,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
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14,
14,
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 54
| 2
|
[
[
0,
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0
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[
0.5,
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[
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[
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]
] |
{
"a": 10.285486221313477,
"b": 10.285486221313477,
"c": 10.285486221313477,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
K4Si23
|
hard_negative
| false
| null | 0
| 0.010719
| -0.029964
| true
|
[
"metallic"
] | null |
mp-541
|
[
"Sb",
"Ta"
] |
[
73,
73,
73,
73,
73,
73,
51,
51
] | 8
| 2
|
[
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.75,
0
],
[
0.5,
0.25,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.275097846984863,
"b": 5.275097846984863,
"c": 5.275097846984863,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
Ta3Sb
|
hard_negative
| false
| null | 0
| 0
| -0.147627
| true
|
[
"metallic"
] | null |
mp-544
|
[
"Ti",
"Ir"
] |
[
22,
22,
22,
22,
22,
22,
77,
77
] | 8
| 2
|
[
[
0.5,
0.25,
0
],
[
0.5,
0.75,
0
],
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.99972677230835,
"b": 4.99972677230835,
"c": 4.99972677230835,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
Ti3Ir
|
hard_negative
| false
| null | 0
| 0
| -0.576283
| true
|
[
"metallic"
] | null |
mp-557024
|
[
"O",
"Si"
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 144
| 2
|
[
[
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0.607711136341095,
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[
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[
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0,
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[
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],
[
0.6800559163093567,
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[
0.607711136341095,
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[
0.8199440836906433,
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],
[
0.8651061654090881,
0.6348938345909119,
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],
[
0.7571310997009277,
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],
[
0.8487529158592224,
0,
0.7129856944084167
]
] |
{
"a": 14.284006118774414,
"b": 14.284006118774414,
"c": 14.284006118774414,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
SiO2
|
general_inorganic
| false
| null | 5.9023
| 0.070882
| -3.201949
| false
|
[
"oxide",
"silicate"
] | null |
mp-568014
|
[
"Nb",
"Bi"
] |
[
41,
41,
41,
41,
41,
41,
83,
83
] | 8
| 2
|
[
[
0.5,
0.25,
0
],
[
0,
0.5,
0.75
],
[
0.75,
0,
0.5
],
[
0.5,
0.75,
0
],
[
0,
0.5,
0.25
],
[
0.25,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.375729560852051,
"b": 5.375729560852051,
"c": 5.375729560852051,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
Nb3Bi
|
hard_negative
| false
| null | 0
| 0
| -0.030584
| true
|
[
"metallic"
] | null |
mp-568564
|
[
"V",
"Cd"
] |
[
23,
23,
23,
23,
23,
23,
48,
48
] | 8
| 2
|
[
[
0.5,
0.25,
0
],
[
0,
0.5,
0.75
],
[
0.75,
0,
0.5
],
[
0.5,
0.75,
0
],
[
0,
0.5,
0.25
],
[
0.25,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.958049774169922,
"b": 4.958049774169922,
"c": 4.958049774169922,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
V3Cd
|
hard_negative
| false
| null | 0
| 0.331718
| 0.331718
| true
|
[
"metallic"
] | null |
mp-569249
|
[
"Ta",
"Au"
] |
[
73,
73,
73,
73,
73,
73,
79,
79
] | 8
| 2
|
[
[
0.5,
0.25,
0
],
[
0,
0.5,
0.75
],
[
0.75,
0,
0.5
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| 223
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Ta3Au
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mp-569366
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mp-570751
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mp-639512
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mp-640551
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[
0.620727002620697,
0.19356699287891388,
0.5
],
[
0.25,
0,
0.5
],
[
0.620727002620697,
0.8064330220222473,
0.5
],
[
0.379272997379303,
0.8064330220222473,
0.5
],
[
0.19356699287891388,
0.5,
0.379272997379303
],
[
0.814939022064209,
0.1850609928369522,
0.814939022064209
],
[
0,
0.3064329922199249,
0.879272997379303
],
[
0.12072700262069702,
0,
0.6935669779777527
],
[
0,
0.5,
0.75
],
[
0.3149389922618866,
0.685060977935791,
0.685060977935791
],
[
0.5,
0.379272997379303,
0.19356699287891388
],
[
0.75,
0,
0.5
],
[
0.5,
0.25,
0
],
[
0.1850609928369522,
0.1850609928369522,
0.1850609928369522
]
] |
{
"a": 10.404287338256836,
"b": 10.404287338256836,
"c": 10.404287338256836,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
Ba4Si23
|
hard_negative
| false
| null | 0
| 0.089485
| -0.052811
| true
|
[
"metallic"
] | null |
mp-672337
|
[
"V",
"Ge"
] |
[
23,
23,
32,
32,
32,
32,
32,
32
] | 8
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.75,
0
],
[
0,
0.5,
0.75
],
[
0.5,
0.25,
0
],
[
0,
0.5,
0.25
],
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
]
] |
{
"a": 5.098357200622559,
"b": 5.098357200622559,
"c": 5.098357200622559,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
VGe3
|
hard_negative
| false
| null | 0
| 0.367894
| 0.217071
| true
|
[
"metallic"
] | null |
mp-7226
|
[
"V",
"Ni"
] |
[
23,
23,
23,
23,
23,
23,
28,
28
] | 8
| 2
|
[
[
0.5,
0.25,
0
],
[
0.5,
0.75,
0
],
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.639705657958984,
"b": 4.639705657958984,
"c": 4.639705657958984,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
V3Ni
|
hard_negative
| false
| null | 0
| 0
| -0.154016
| true
|
[
"metallic"
] | null |
mp-729
|
[
"Si",
"Cr"
] |
[
24,
24,
24,
24,
24,
24,
14,
14
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.75,
0
],
[
0.5,
0.25,
0
],
[
0.75,
0,
0.5
],
[
0.25,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.481238842010498,
"b": 4.481238842010498,
"c": 4.481238842010498,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
Cr3Si
|
hard_negative
| false
| null | 0
| 0
| -0.142332
| true
|
[
"metallic"
] | null |
mp-796
|
[
"Al",
"Nb"
] |
[
41,
41,
41,
41,
41,
41,
13,
13
] | 8
| 2
|
[
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.75,
0
],
[
0.5,
0.25,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.207324504852295,
"b": 5.207324504852295,
"c": 5.207324504852295,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
Nb3Al
|
hard_negative
| false
| null | 0
| 0.040917
| -0.218436
| true
|
[
"metallic"
] | null |
mp-801
|
[
"Mo",
"Os"
] |
[
42,
42,
42,
42,
42,
42,
76,
76
] | 8
| 2
|
[
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.75,
0
],
[
0.5,
0.25,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.9762864112854,
"b": 4.9762864112854,
"c": 4.9762864112854,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
Mo3Os
|
hard_negative
| false
| null | 0
| 0.001757
| 0.001757
| true
|
[
"metallic"
] | null |
mp-839
|
[
"V",
"Au"
] |
[
23,
23,
23,
23,
23,
23,
79,
79
] | 8
| 2
|
[
[
0.5,
0.25,
0
],
[
0.5,
0.75,
0
],
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.853190898895264,
"b": 4.853190898895264,
"c": 4.853190898895264,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
V3Au
|
hard_negative
| false
| null | 0
| 0
| -0.088406
| true
|
[
"metallic"
] | null |
mp-958
|
[
"Cr",
"Rh"
] |
[
24,
24,
24,
24,
24,
24,
45,
45
] | 8
| 2
|
[
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.75,
0
],
[
0.5,
0.25,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.637730121612549,
"b": 4.637730121612549,
"c": 4.637730121612549,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 223
|
Cr3Rh
|
hard_negative
| false
| null | 0
| 0.111506
| 0.062438
| true
|
[
"metallic"
] | null |
mp-1011697
|
[
"Se",
"Cs"
] |
[
55,
55,
55,
55,
34,
34
] | 6
| 2
|
[
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 7.882445812225342,
"b": 7.882445812225342,
"c": 7.882445812225342,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 224
|
Cs2Se
|
general_inorganic
| false
| null | 0.6132
| 0.30554
| -0.95949
| false
| null | null |
mp-1021503
|
[
"O",
"Si"
] |
[
14,
14,
8,
8,
8,
8
] | 6
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.25
]
] |
{
"a": 3.80704402923584,
"b": 3.80704402923584,
"c": 3.80704402923584,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 224
|
SiO2
|
general_inorganic
| false
| null | 4.5285
| 0.397136
| -2.875695
| false
|
[
"oxide",
"silicate"
] | null |
mp-1072852
|
[
"B",
"Cd"
] |
[
48,
48,
5,
5,
5,
5
] | 6
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 5.033535957336426,
"b": 5.033535957336426,
"c": 5.033535957336426,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 224
|
CdB2
|
hard_negative
| false
| null | 0
| 2.572591
| 2.572591
| true
|
[
"metallic"
] | null |
mp-10729
|
[
"O",
"Pd"
] |
[
46,
46,
46,
46,
8,
8
] | 6
| 2
|
[
[
0.25,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.542346954345703,
"b": 4.542346954345703,
"c": 4.542346954345703,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 224
|
Pd2O
|
hard_negative
| false
| null | 0
| 0.138669
| -0.387882
| true
|
[
"oxide",
"metallic"
] | null |
mp-10735
|
[
"O",
"Zr"
] |
[
40,
40,
40,
40,
8,
8
] | 6
| 2
|
[
[
0.25,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.876348972320557,
"b": 4.876348972320557,
"c": 4.876348972320557,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 224
|
Zr2O
|
hard_negative
| false
| null | 0
| 0.228009
| -1.771642
| true
|
[
"oxide",
"metallic"
] | null |
mp-10762
|
[
"As",
"Cd"
] |
[
48,
48,
48,
48,
48,
48,
33,
33,
33,
33
] | 10
| 2
|
[
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.25
]
] |
{
"a": 6.479825019836426,
"b": 6.479825019836426,
"c": 6.479825019836426,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 224
|
Cd3As2
|
hard_negative
| false
| null | 0
| 0.161035
| 0.095195
| true
|
[
"metallic"
] | null |
mp-1077045
|
[
"H",
"Ti"
] |
[
22,
22,
22,
22,
1,
1
] | 6
| 2
|
[
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.229199409484863,
"b": 4.229199409484863,
"c": 4.229199409484863,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 224
|
Ti2H
|
hard_negative
| false
| null | 0
| 0.045704
| -0.227773
| true
|
[
"metallic"
] | null |
mp-1084771
|
[
"Be",
"P"
] |
[
4,
4,
4,
4,
4,
4,
15,
15,
15,
15
] | 10
| 2
|
[
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.25
]
] |
{
"a": 5.078384876251221,
"b": 5.078384876251221,
"c": 5.078384876251221,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 224
|
Be3P2
|
general_inorganic
| false
| null | 0.2102
| 0.156725
| -0.074636
| false
| null | null |
mp-1105018
|
[
"O",
"Al"
] |
[
13,
13,
13,
13,
8,
8,
8,
8,
8,
8
] | 10
| 2
|
[
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 4.613762855529785,
"b": 4.613762855529785,
"c": 4.613762855529785,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 224
|
Al2O3
|
general_inorganic
| false
| null | 0.2338
| 0.870673
| -2.555878
| false
|
[
"oxide"
] | null |
mp-11872
|
[
"O",
"Ag"
] |
[
47,
47,
47,
47,
8,
8,
8,
8,
8,
8
] | 10
| 2
|
[
[
0.75,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0
]
] |
{
"a": 5.106607913970947,
"b": 5.106607913970947,
"c": 5.106607913970947,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 224
|
Ag2O3
|
hard_negative
| false
| null | 0
| 0.189694
| -0.184989
| true
|
[
"oxide",
"metallic"
] | null |
mp-1206845
|
[
"O",
"Pt"
] |
[
78,
78,
78,
78,
8,
8
] | 6
| 2
|
[
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.545985221862793,
"b": 4.545985221862793,
"c": 4.545985221862793,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 224
|
Pt2O
|
hard_negative
| false
| null | 0
| 0.435588
| -0.046702
| true
|
[
"oxide",
"metallic"
] | null |
mp-1207457
|
[
"P",
"Zn"
] |
[
30,
30,
30,
30,
15,
15
] | 6
| 2
|
[
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.295421123504639,
"b": 5.295421123504639,
"c": 5.295421123504639,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 224
|
Zn2P
|
hard_negative
| false
| null | 0
| 0.393197
| 0.179342
| true
|
[
"metallic"
] | null |
mp-1207458
|
[
"Zn",
"As"
] |
[
30,
30,
30,
30,
33,
33
] | 6
| 2
|
[
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.596260070800781,
"b": 5.596260070800781,
"c": 5.596260070800781,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 224
|
Zn2As
|
hard_negative
| false
| null | 0
| 0.389906
| 0.270221
| true
|
[
"metallic"
] | null |
mp-1210592
|
[
"Mg",
"P"
] |
[
12,
12,
12,
12,
15,
15
] | 6
| 2
|
[
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.666729927062988,
"b": 5.666729927062988,
"c": 5.666729927062988,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 224
|
Mg2P
|
hard_negative
| false
| null | 0
| 0.601803
| 0.062048
| true
|
[
"metallic"
] | null |
mp-1213851
|
[
"P",
"Cd"
] |
[
48,
48,
48,
48,
15,
15
] | 6
| 2
|
[
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.831273078918457,
"b": 5.831273078918457,
"c": 5.831273078918457,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 224
|
Cd2P
|
hard_negative
| false
| null | 0
| 0.315522
| 0.212874
| true
|
[
"metallic"
] | null |
mp-1214031
|
[
"C",
"Ca"
] |
[
20,
20,
6,
6,
6,
6,
6,
6,
6,
6
] | 10
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.3481610119342804,
0.3481610119342804,
0.3481610119342804
],
[
0.651839017868042,
0.651839017868042,
0.3481610119342804
],
[
0.651839017868042,
0.3481610119342804,
0.651839017868042
],
[
0.848160982131958,
0.848160982131958,
0.1518390029668808
],
[
0.1518390029668808,
0.1518390029668808,
0.1518390029668808
],
[
0.3481610119342804,
0.651839017868042,
0.651839017868042
],
[
0.848160982131958,
0.1518390029668808,
0.848160982131958
],
[
0.1518390029668808,
0.848160982131958,
0.848160982131958
]
] |
{
"a": 9.38020133972168,
"b": 9.38020133972168,
"c": 9.38020133972168,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 224
|
CaC4
|
hard_negative
| false
| null | 0
| 5.128907
| 5.046089
| true
|
[
"metallic"
] | null |
mp-1214195
|
[
"Be",
"C"
] |
[
4,
4,
4,
4,
6,
6,
6,
6,
6,
6,
6,
6
] | 12
| 2
|
[
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.09068100154399872,
0.09068100154399872,
0.09068100154399872
],
[
0.9093189835548401,
0.9093189835548401,
0.09068100154399872
],
[
0.9093189835548401,
0.09068100154399872,
0.9093189835548401
],
[
0.5906810164451599,
0.5906810164451599,
0.4093190133571625
],
[
0.4093190133571625,
0.4093190133571625,
0.4093190133571625
],
[
0.09068100154399872,
0.9093189835548401,
0.9093189835548401
],
[
0.5906810164451599,
0.4093190133571625,
0.5906810164451599
],
[
0.4093190133571625,
0.5906810164451599,
0.5906810164451599
]
] |
{
"a": 5.893632888793945,
"b": 5.893632888793945,
"c": 5.893632888793945,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 224
|
BeC2
|
general_inorganic
| false
| null | 3.2247
| 1.128268
| 1.013002
| false
| null | null |
mp-1214753
|
[
"S",
"Au"
] |
[
79,
79,
16,
16,
16,
16
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.75,
0.75
]
] |
{
"a": 5.396145820617676,
"b": 5.396145820617676,
"c": 5.396145820617676,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 224
|
AuS2
|
hard_negative
| false
| null | 0
| 0.623257
| 0.564086
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1214896
|
[
"O",
"Ag"
] |
[
47,
47,
8,
8,
8,
8
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.75,
0.75
]
] |
{
"a": 4.6115617752075195,
"b": 4.6115617752075195,
"c": 4.6115617752075195,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 224
|
AgO2
|
hard_negative
| false
| null | 0
| 0.703532
| 0.391296
| true
|
[
"oxide",
"metallic"
] | null |
mp-20119
|
[
"O",
"Pt"
] |
[
78,
78,
8,
8,
8,
8
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.75,
0.25
]
] |
{
"a": 4.483782768249512,
"b": 4.483782768249512,
"c": 4.483782768249512,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 224
|
PtO2
|
hard_negative
| false
| null | 0
| 0.79367
| -0.132933
| true
|
[
"oxide",
"metallic"
] | null |
mp-21185
|
[
"P",
"Cd"
] |
[
48,
48,
48,
48,
48,
48,
15,
15,
15,
15
] | 10
| 2
|
[
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.25
]
] |
{
"a": 6.266167163848877,
"b": 6.266167163848877,
"c": 6.266167163848877,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 224
|
Cd3P2
|
hard_negative
| false
| null | 0
| 0.218422
| 0.095244
| true
|
[
"metallic"
] | null |
mp-22891
|
[
"O",
"Bi"
] |
[
83,
83,
83,
83,
8,
8,
8,
8,
8,
8
] | 10
| 2
|
[
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0,
0.5,
0.5
]
] |
{
"a": 5.588932037353516,
"b": 5.588932037353516,
"c": 5.588932037353516,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 224
|
Bi2O3
|
hard_negative
| false
| null | 0
| 0.361795
| -1.279932
| true
|
[
"oxide",
"metallic"
] | null |
mp-32927
|
[
"O",
"Tb"
] |
[
65,
65,
65,
65,
8,
8,
8,
8,
8,
8
] | 10
| 2
|
[
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
]
] |
{
"a": 5.383583068847656,
"b": 5.383583068847656,
"c": 5.383583068847656,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 224
|
Tb2O3
|
hard_negative
| false
| null | 0
| 0.480352
| -3.501829
| true
|
[
"oxide",
"metallic"
] | null |
mp-33216
|
[
"O",
"Pu"
] |
[
94,
94,
94,
94,
8,
8,
8,
8,
8,
8
] | 10
| 2
|
[
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.3897480964660645,
"b": 5.3897480964660645,
"c": 5.3897480964660645,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 224
|
Pu2O3
|
hard_negative
| false
| null | 0
| 0.145645
| -3.159408
| true
|
[
"oxide",
"metallic"
] | null |
mp-353
|
[
"O",
"Ag"
] |
[
47,
47,
47,
47,
8,
8
] | 6
| 2
|
[
[
0.25,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.753990650177002,
"b": 4.753990650177002,
"c": 4.753990650177002,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 224
|
Ag2O
|
hard_negative
| false
| null | 0
| 0
| -0.315634
| true
|
[
"oxide",
"metallic"
] | null |
mp-551685
|
[
"O",
"Pb"
] |
[
82,
82,
82,
82,
8,
8
] | 6
| 2
|
[
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.472353935241699,
"b": 5.472353935241699,
"c": 5.472353935241699,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 224
|
Pb2O
|
hard_negative
| false
| null | 0
| 0.356317
| -0.623664
| true
|
[
"oxide",
"metallic"
] | null |
mp-561301
|
[
"O",
"Si"
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
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8,
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8,
8,
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8,
8,
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8,
8,
8,
8,
8,
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8,
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8,
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8,
8,
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8,
8,
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8,
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8,
8,
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8,
8,
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8,
8,
8,
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8,
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8,
8,
8,
8,
8,
8,
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8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 144
| 2
|
[
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0.4873479902744293,
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0.6506739854812622,
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0.1506740003824234,
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0.6506739854812622,
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0.75,
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0.25,
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0.75,
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0.75
],
[
0.22174100577831268,
0.012652000412344933,
0.7782589793205261
],
[
0.5826219916343689,
0.25,
0.0826219990849495
],
[
0.2782590091228485,
0.7217410206794739,
0.4873479902744293
],
[
0.7217410206794739,
0.5126519799232483,
0.7217410206794739
],
[
0.7217410206794739,
0.4873479902744293,
0.2782590091228485
],
[
0.9344320297241211,
0.9344320297241211,
0.3493260145187378
],
[
0.75,
0.38302600383758545,
0.8830260038375854
],
[
0.75,
0.6169739961624146,
0.11697400361299515
],
[
0.0655680000782013,
0.0655680000782013,
0.3493260145187378
],
[
0.0826219990849495,
0.5826219916343689,
0.25
],
[
0.4173780083656311,
0.75,
0.0826219990849495
]
] |
{
"a": 12.646489143371582,
"b": 12.646489143371582,
"c": 12.646489143371582,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 224
|
SiO2
|
general_inorganic
| false
| null | 1.9958
| 0.498933
| -2.773898
| false
|
[
"oxide",
"silicate"
] | null |
mp-570697
|
[
"C",
"Ca"
] |
[
20,
20,
20,
20,
6,
6,
6,
6,
6,
6,
6,
6
] | 12
| 2
|
[
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.09113900363445282,
0.908860981464386,
0.09113900363445282
],
[
0.591139018535614,
0.4088610112667084,
0.4088610112667084
],
[
0.591139018535614,
0.591139018535614,
0.591139018535614
],
[
0.908860981464386,
0.09113900363445282,
0.09113900363445282
],
[
0.09113900363445282,
0.09113900363445282,
0.908860981464386
],
[
0.4088610112667084,
0.4088610112667084,
0.591139018535614
],
[
0.908860981464386,
0.908860981464386,
0.908860981464386
],
[
0.4088610112667084,
0.591139018535614,
0.4088610112667084
]
] |
{
"a": 6.080745220184326,
"b": 6.080745220184326,
"c": 6.080745220184326,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 224
|
CaC2
|
general_inorganic
| false
| null | 1.7605
| 0.764373
| 0.626343
| false
| null | null |
mp-673165
|
[
"O",
"Dy"
] |
[
66,
66,
66,
66,
8,
8,
8,
8,
8,
8
] | 10
| 2
|
[
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 4.4975199699401855,
"b": 4.4975199699401855,
"c": 4.4975199699401855,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 224
|
Dy2O3
|
hard_negative
| false
| null | 0
| 3.143643
| -0.861403
| true
|
[
"oxide",
"metallic"
] | null |
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