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-1018142
|
[
"N",
"Nb"
] |
[
41,
41,
41,
41,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 4.792428016662598,
"b": 4.792428016662598,
"c": 4.792428016662598,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
NbN
|
hard_negative
| false
| null | 0
| 0.420237
| -0.826554
| true
|
[
"metallic"
] | null |
mp-1018155
|
[
"Mn",
"Sn"
] |
[
25,
25,
25,
25,
50,
50,
50,
50
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 6.138599872589111,
"b": 6.138599872589111,
"c": 6.138599872589111,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
MnSn
|
hard_negative
| false
| null | 0
| 0.816616
| 0.816616
| true
|
[
"metallic"
] | null |
mp-1018157
|
[
"N",
"Cr"
] |
[
24,
24,
24,
24,
7,
7,
7,
7
] | 8
| 2
|
[
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.399716377258301,
"b": 4.399716377258301,
"c": 4.399716377258301,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
CrN
|
hard_negative
| false
| null | 0
| 0.070321
| -0.678866
| true
|
[
"metallic"
] | null |
mp-1018164
|
[
"C",
"Pt"
] |
[
78,
78,
78,
78,
6,
6,
6,
6
] | 8
| 2
|
[
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
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": 4.729536056518555,
"b": 4.729536056518555,
"c": 4.729536056518555,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
PtC
|
hard_negative
| false
| null | 0
| 0.911226
| 0.911226
| true
|
[
"metallic"
] | null |
mp-1025010
|
[
"Be",
"Fe"
] |
[
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
26,
26,
26,
26
] | 24
| 2
|
[
[
0.8757557272911072,
0.8757557272911072,
0.8757557272911072
],
[
0.6242442727088928,
0.6242442727088928,
0.8757557272911072
],
[
0.6242442727088928,
0.8757557272911072,
0.6242442727088928
],
[
0.8757557272911072,
0.6242442727088928,
0.6242442727088928
],
[
0.5,
0.5,
0.5
],
[
0.8757557272911072,
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0.3757557272911072
],
[
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0.12424428761005402,
0.3757557272911072
],
[
0.6242442727088928,
0.3757557272911072,
0.12424428761005402
],
[
0.8757557272911072,
0.12424428761005402,
0.12424428761005402
],
[
0.5,
0,
0
],
[
0.3757557272911072,
0.8757557272911072,
0.3757557272911072
],
[
0.12424428761005402,
0.6242442727088928,
0.3757557272911072
],
[
0.12424428761005402,
0.8757557272911072,
0.12424428761005402
],
[
0.3757557272911072,
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0.12424428761005402
],
[
0,
0.5,
0
],
[
0.3757557272911072,
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[
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],
[
0.12424428761005402,
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],
[
0.3757557272911072,
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],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
]
] |
{
"a": 5.838610649108887,
"b": 5.838610649108887,
"c": 5.838610649108887,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
Be5Fe
|
hard_negative
| false
| null | 0
| 0.049249
| -0.090076
| true
|
[
"metallic"
] | null |
mp-1038783
|
[
"Ca",
"Zn"
] |
[
20,
20,
20,
20,
30,
30,
30,
30
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
]
] |
{
"a": 6.7637481689453125,
"b": 6.7637481689453125,
"c": 6.7637481689453125,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
CaZn
|
hard_negative
| false
| null | 0
| 0.626166
| 0.378672
| true
|
[
"metallic"
] | null |
mp-1038818
|
[
"Mg",
"Al"
] |
[
12,
12,
12,
12,
13,
13,
13,
13
] | 8
| 2
|
[
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 6.431819915771484,
"b": 6.431819915771484,
"c": 6.431819915771484,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
MgAl
|
hard_negative
| false
| null | 0
| 0.913326
| 0.903122
| true
|
[
"metallic"
] | null |
mp-1039025
|
[
"Mg",
"Cd"
] |
[
12,
12,
12,
12,
48,
48,
48,
48
] | 8
| 2
|
[
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 6.647140026092529,
"b": 6.647140026092529,
"c": 6.647140026092529,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
MgCd
|
hard_negative
| false
| null | 0
| 0.589997
| 0.495365
| true
|
[
"metallic"
] | null |
mp-1039365
|
[
"Mg",
"Ce"
] |
[
58,
58,
58,
58,
12,
12,
12,
12
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 7.311831951141357,
"b": 7.311831951141357,
"c": 7.311831951141357,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
CeMg
|
general_inorganic
| false
| null | 0.1128
| 1.385393
| 1.349001
| false
| null | null |
mp-1059612
|
[
"Li",
"N"
] |
[
3,
3,
3,
3,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
]
] |
{
"a": 4.676244735717773,
"b": 4.676244735717773,
"c": 4.676244735717773,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
LiN
|
hard_negative
| true
| 4
| 0
| 1.335792
| 0.99163
| true
|
[
"li",
"metallic"
] | null |
mp-1062072
|
[
"Mn",
"Y"
] |
[
39,
39,
39,
39,
25,
25,
25,
25,
25,
25,
25,
25
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 6.460338115692139,
"b": 6.460338115692139,
"c": 6.460338115692139,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
YMn2
|
hard_negative
| false
| null | 0
| 0.752599
| 0.752599
| true
|
[
"metallic"
] | null |
mp-10634
|
[
"F",
"Cu"
] |
[
29,
29,
29,
29,
9,
9,
9,
9
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 4.846628189086914,
"b": 4.846628189086914,
"c": 4.846628189086914,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
CuF
|
hard_negative
| false
| null | 0
| 0.341357
| -1.019916
| true
|
[
"halide",
"metallic"
] | null |
mp-10695
|
[
"S",
"Zn"
] |
[
30,
30,
30,
30,
16,
16,
16,
16
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 5.387365818023682,
"b": 5.387365818023682,
"c": 5.387365818023682,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
ZnS
|
general_inorganic
| false
| null | 2.0192
| 0.000146
| -0.962552
| false
|
[
"sulfide"
] | null |
mp-1070625
|
[
"O",
"S"
] |
[
16,
16,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.38695600628852844,
0.38695600628852844,
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0.38695600628852844,
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0.11304400116205215,
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0.11304400116205215,
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0.38695600628852844,
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0.11304400116205215,
0.613044023513794,
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0.11304400116205215,
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0.886955976486206,
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0.886955976486206,
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0.613044023513794,
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[
0.613044023513794,
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0.886955976486206
],
[
0.613044023513794,
0.886955976486206,
0.613044023513794
]
] |
{
"a": 7.574044227600098,
"b": 7.574044227600098,
"c": 7.574044227600098,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
SO4
|
hard_negative
| false
| null | 0
| 0.162054
| -1.102601
| true
|
[
"oxide",
"sulfide",
"metallic"
] | null |
mp-1071690
|
[
"Be",
"Co"
] |
[
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
27,
27,
27,
27
] | 24
| 2
|
[
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0.25,
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[
0,
0,
0
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[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.767850875854492,
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"c": 5.767850875854492,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
Be5Co
|
hard_negative
| false
| null | 0
| 0.002453
| -0.187673
| true
|
[
"metallic"
] | null |
mp-1072399
|
[
"Be",
"Pt"
] |
[
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
78,
78,
78,
78
] | 24
| 2
|
[
[
0.25,
0.75,
0.75
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[
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0.8757373690605164,
0.12426262348890305
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[
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[
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[
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0.25
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[
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[
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[
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0
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[
0,
0.5,
0.5
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[
0.5,
0,
0.5
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[
0.5,
0.5,
0
]
] |
{
"a": 5.96260404586792,
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"alpha": 90,
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"gamma": 90
}
| 216
|
Be5Pt
|
hard_negative
| false
| null | 0.0953
| 0
| -0.461597
| false
| null | null |
mp-1072444
|
[
"Pt",
"U"
] |
[
92,
92,
92,
92,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 24
| 2
|
[
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0,
0
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[
0,
0.5,
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[
0.5,
0,
0.5
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[
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0
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
0.75,
0.75,
0.75
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[
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0.12457990646362305
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[
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[
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0.875420093536377
],
[
0.12457990646362305,
0.624579906463623,
0.875420093536377
]
] |
{
"a": 7.462540149688721,
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"c": 7.462540149688721,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
UPt5
|
hard_negative
| false
| null | 0
| 0
| -0.618778
| true
|
[
"metallic"
] | null |
mp-1077075
|
[
"Ce",
"Ir"
] |
[
58,
58,
58,
58,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 24
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
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[
0.5,
0,
0.5
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[
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0
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[
0.25,
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0.75
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[
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0.8759660124778748
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[
0.37596601247787476,
0.12403400242328644,
0.12403400242328644
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[
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0.12403400242328644,
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[
0.12403400242328644,
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[
0.25,
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0.25
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[
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[
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[
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[
0.75,
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0.25
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[
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0.37596601247787476
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[
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[
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[
0.6240339875221252,
0.37596601247787476,
0.6240339875221252
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[
0.75,
0.75,
0.75
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[
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[
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[
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],
[
0.6240339875221252,
0.8759660124778748,
0.12403400242328644
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] |
{
"a": 7.446782112121582,
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"alpha": 90,
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"gamma": 90
}
| 216
|
CeIr5
|
hard_negative
| false
| null | 0
| 0.325765
| -0.096467
| true
|
[
"metallic"
] | null |
mp-1077262
|
[
"Cu",
"Tb"
] |
[
65,
65,
65,
65,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 24
| 2
|
[
[
0,
0,
0
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[
0,
0.5,
0.5
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[
0.5,
0,
0.5
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[
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0
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[
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0.75
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[
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[
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[
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0.8762277960777283,
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[
0.12377221137285233,
0.12377221137285233,
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[
0.25,
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0.25
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[
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[
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0.8762277960777283
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[
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[
0.75,
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0.25
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[
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0.6237722039222717
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[
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0.12377221137285233,
0.37622779607772827
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[
0.6237722039222717,
0.8762277960777283,
0.8762277960777283
],
[
0.6237722039222717,
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0.12377221137285233
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[
0.75,
0.25,
0.75
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[
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0.37622779607772827,
0.12377221137285233
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[
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[
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0.37622779607772827
],
[
0.6237722039222717,
0.6237722039222717,
0.6237722039222717
]
] |
{
"a": 6.965982913970947,
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"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
TbCu5
|
hard_negative
| false
| null | 0
| 0.023864
| -0.178496
| true
|
[
"metallic"
] | null |
mp-1077534
|
[
"Pt",
"Pa"
] |
[
91,
91,
91,
91,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 24
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
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[
0.5,
0,
0.5
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[
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0
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[
0.25,
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0.75
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[
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[
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0.12450866401195526,
0.8754913210868835
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[
0.12450866401195526,
0.8754913210868835,
0.37549135088920593
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[
0.12450866401195526,
0.12450866401195526,
0.6245086789131165
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[
0.25,
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0.25
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[
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0.6245086789131165
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[
0.37549135088920593,
0.6245086789131165,
0.37549135088920593
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[
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[
0.12450866401195526,
0.6245086789131165,
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[
0.75,
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0.25
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[
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0.6245086789131165
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[
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0.12450866401195526,
0.37549135088920593
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[
0.6245086789131165,
0.8754913210868835,
0.8754913210868835
],
[
0.6245086789131165,
0.12450866401195526,
0.12450866401195526
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[
0.75,
0.25,
0.75
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[
0.8754913210868835,
0.37549135088920593,
0.12450866401195526
],
[
0.8754913210868835,
0.6245086789131165,
0.8754913210868835
],
[
0.6245086789131165,
0.37549135088920593,
0.37549135088920593
],
[
0.6245086789131165,
0.6245086789131165,
0.6245086789131165
]
] |
{
"a": 7.474220275878906,
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"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
PaPt5
|
hard_negative
| false
| null | 0
| 0
| -0.830401
| true
|
[
"metallic"
] | null |
mp-1080388
|
[
"Pt",
"Pu"
] |
[
94,
94,
94,
94,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 24
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
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0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.3752942681312561,
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0.1247057244181633
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[
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0.1247057244181633,
0.8752942681312561
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[
0.1247057244181633,
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0.3752942681312561
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[
0.1247057244181633,
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0.6247057318687439
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[
0.25,
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0.25
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[
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0.3752942681312561,
0.6247057318687439
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[
0.3752942681312561,
0.6247057318687439,
0.3752942681312561
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[
0.1247057244181633,
0.3752942681312561,
0.8752942681312561
],
[
0.1247057244181633,
0.6247057318687439,
0.1247057244181633
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[
0.75,
0.75,
0.25
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[
0.8752942681312561,
0.8752942681312561,
0.6247057318687439
],
[
0.8752942681312561,
0.1247057244181633,
0.3752942681312561
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[
0.6247057318687439,
0.8752942681312561,
0.8752942681312561
],
[
0.6247057318687439,
0.1247057244181633,
0.1247057244181633
],
[
0.75,
0.25,
0.75
],
[
0.8752942681312561,
0.3752942681312561,
0.1247057244181633
],
[
0.8752942681312561,
0.6247057318687439,
0.8752942681312561
],
[
0.6247057318687439,
0.3752942681312561,
0.3752942681312561
],
[
0.6247057318687439,
0.6247057318687439,
0.6247057318687439
]
] |
{
"a": 7.492489337921143,
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"c": 7.492489337921143,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
PuPt5
|
hard_negative
| false
| null | 0
| 0.099095
| -0.341867
| true
|
[
"metallic"
] | null |
mp-1094183
|
[
"Mg",
"Hf"
] |
[
72,
72,
72,
72,
12,
12,
12,
12
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
]
] |
{
"a": 6.561016082763672,
"b": 6.561016082763672,
"c": 6.561016082763672,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
HfMg
|
hard_negative
| false
| null | 0
| 2.183545
| 2.183545
| true
|
[
"metallic"
] | null |
mp-1094336
|
[
"Mg",
"Sr"
] |
[
38,
38,
38,
38,
12,
12,
12,
12
] | 8
| 2
|
[
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 7.848231792449951,
"b": 7.848231792449951,
"c": 7.848231792449951,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
SrMg
|
hard_negative
| false
| null | 0
| 0.763953
| 0.696332
| true
|
[
"metallic"
] | null |
mp-1094391
|
[
"Mg",
"Y"
] |
[
39,
39,
39,
39,
12,
12,
12,
12
] | 8
| 2
|
[
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 7.090482234954834,
"b": 7.090482234954834,
"c": 7.090482234954834,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
YMg
|
hard_negative
| false
| null | 0
| 1.332473
| 1.258096
| true
|
[
"metallic"
] | null |
mp-1094654
|
[
"Mg",
"Ga"
] |
[
12,
12,
12,
12,
31,
31,
31,
31
] | 8
| 2
|
[
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
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}
| 216
|
MgGa
|
hard_negative
| false
| null | 0
| 0.685044
| 0.551821
| true
|
[
"metallic"
] | null |
mp-1103394
|
[
"Li",
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[
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5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
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|
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] |
{
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| 216
|
LiB11
|
hard_negative
| true
| 4
| 0
| 0.874824
| 0.779648
| true
|
[
"li",
"metallic"
] | null |
mp-1123
|
[
"S",
"Hg"
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[
80,
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80,
16,
16,
16,
16
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|
[
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{
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| 216
|
HgS
|
hard_negative
| false
| null | 0
| 0
| -0.37554
| true
|
[
"sulfide",
"metallic"
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mp-1156
|
[
"Ga",
"Sb"
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[
31,
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51,
51,
51,
51
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| 2
|
[
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0
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| 216
|
GaSb
|
hard_negative
| false
| null | 0
| 0
| -0.229272
| true
|
[
"metallic"
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mp-1190
|
[
"Zn",
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[
30,
30,
30,
30,
34,
34,
34,
34
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| 2
|
[
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0
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{
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| 216
|
ZnSe
|
general_inorganic
| false
| null | 1.1663
| 0
| -0.951561
| false
| null | null |
mp-1190964
|
[
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{
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| 216
|
TePd4
|
hard_negative
| false
| null | 0
| 0.225477
| 0.000908
| true
|
[
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mp-1193776
|
[
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"alpha": 90,
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"gamma": 90
}
| 216
|
Pr5S8
|
hard_negative
| false
| null | 0
| 0.232661
| -2.052175
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1220
|
[
"Be",
"Au"
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[
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
79,
79,
79,
79
] | 24
| 2
|
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[
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[
0.5,
0.5,
0
]
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{
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}
| 216
|
Be5Au
|
hard_negative
| false
| null | 0
| 0
| -0.085352
| true
|
[
"metallic"
] | null |
mp-1220218
|
[
"S",
"Nd"
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[
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 52
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|
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{
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| 216
|
Nd5S8
|
hard_negative
| false
| null | 0
| 0.223741
| -2.071201
| true
|
[
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mp-1220929
|
[
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| 216
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NaSi34
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hard_negative
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[
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mp-1223103
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| 216
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La5S8
|
hard_negative
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[
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mp-1224137
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| 216
|
In5S8
|
hard_negative
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| true
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[
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mp-1224310
|
[
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[
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| 216
|
GeSb
|
hard_negative
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[
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mp-1224769
|
[
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|
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| 216
|
GaGe
|
hard_negative
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[
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mp-1225007
|
[
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| 216
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Fe5O8
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mp-1226916
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mp-1228138
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| 216
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mp-1228165
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[
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[
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[
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{
"a": 14.272806167602539,
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"alpha": 90,
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"gamma": 90
}
| 216
|
Ce15Ni32
|
hard_negative
| false
| null | 0
| 0.002415
| -0.37606
| true
|
[
"metallic"
] | null |
mp-1232373
|
[
"Mg",
"Ge"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
32,
32,
32,
32
] | 24
| 2
|
[
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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,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 8.193526268005371,
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"alpha": 90,
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}
| 216
|
Mg5Ge
|
hard_negative
| false
| null | 0
| 0.264051
| 0.092102
| true
|
[
"metallic"
] | null |
mp-1238899
|
[
"O",
"Mn"
] |
[
25,
25,
25,
25,
8,
8,
8,
8
] | 8
| 2
|
[
[
0.25,
0.75,
0.75
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[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.25
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[
0.75,
0.25,
0.75
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[
0.5,
0,
0
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[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 4.8586907386779785,
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"c": 4.8586907386779785,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
MnO
|
hard_negative
| false
| null | 0.0053
| 0.133139
| -1.899431
| false
|
[
"oxide"
] | null |
mp-13031
|
[
"Mg",
"Se"
] |
[
12,
12,
12,
12,
34,
34,
34,
34
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
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[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 5.937855243682861,
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"c": 5.937855243682861,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
MgSe
|
general_inorganic
| false
| null | 2.5476
| 0.00594
| -1.468357
| false
| null | null |
mp-13032
|
[
"Mg",
"S"
] |
[
12,
12,
12,
12,
16,
16,
16,
16
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.25
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[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
]
] |
{
"a": 5.666240215301514,
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"c": 5.666240215301514,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
MgS
|
general_inorganic
| false
| null | 3.3692
| 0.034344
| -1.62764
| false
|
[
"sulfide"
] | null |
mp-13033
|
[
"Mg",
"Te"
] |
[
12,
12,
12,
12,
52,
52,
52,
52
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
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[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.25
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[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
]
] |
{
"a": 6.463997840881348,
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"c": 6.463997840881348,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
MgTe
|
general_inorganic
| false
| null | 2.3186
| 0
| -1.07157
| false
| null | null |
mp-13034
|
[
"N",
"Mo"
] |
[
42,
42,
42,
42,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
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[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.25
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[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
]
] |
{
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"c": 4.672585964202881,
"alpha": 90,
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"gamma": 90
}
| 216
|
MoN
|
hard_negative
| false
| null | 0
| 0.324693
| -0.221527
| true
|
[
"metallic"
] | null |
mp-13116
|
[
"N",
"Ni"
] |
[
28,
28,
28,
28,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
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[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
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[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 4.315025806427002,
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"c": 4.315025806427002,
"alpha": 90,
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}
| 216
|
NiN
|
hard_negative
| false
| null | 0
| 0.292849
| 0.292849
| true
|
[
"metallic"
] | null |
mp-13117
|
[
"N",
"Cu"
] |
[
29,
29,
29,
29,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
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[
0,
0.5,
0.5
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[
0.5,
0,
0.5
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[
0.5,
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0
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[
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0.75
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[
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0.75,
0.25
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[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
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"alpha": 90,
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}
| 216
|
CuN
|
hard_negative
| false
| null | 0
| 0.795979
| 0.795979
| true
|
[
"metallic"
] | null |
mp-13174
|
[
"N",
"Pt"
] |
[
78,
78,
78,
78,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
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[
0,
0.5,
0.5
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[
0.5,
0,
0.5
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[
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0
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[
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[
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0.75,
0.75
],
[
0.75,
0.25,
0.75
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[
0.75,
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0.25
]
] |
{
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"alpha": 90,
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}
| 216
|
PtN
|
hard_negative
| false
| null | 0
| 0.956755
| 0.956755
| true
|
[
"metallic"
] | null |
mp-1405065
|
[
"S",
"Mo"
] |
[
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42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
16,
16,
16,
16,
16,
16,
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16,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 48
| 2
|
[
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[
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0.8815222382545471,
0.6184777617454529
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[
0.8815222382545471,
0.6184777617454529,
0.6184777617454529
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[
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[
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[
0.38509124517440796,
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[
0.38509124517440796,
0.11490874737501144,
0.11490874737501144
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[
0.614908754825592,
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[
0.11490874737501144,
0.38509124517440796,
0.11490874737501144
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[
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[
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[
0.3815222382545471,
0.3815222382545471,
0.8815222382545471
],
[
0.11847774684429169,
0.11847774684429169,
0.8815222382545471
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[
0.885091245174408,
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0.885091245174408
],
[
0.38509124517440796,
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0.614908754825592
],
[
0.614908754825592,
0.614908754825592,
0.38509124517440796
],
[
0.11490874737501144,
0.885091245174408,
0.614908754825592
],
[
0.11847774684429169,
0.8815222382545471,
0.11847774684429169
],
[
0.3815222382545471,
0.6184777617454529,
0.11847774684429169
],
[
0.3815222382545471,
0.8815222382545471,
0.3815222382545471
],
[
0.11847774684429169,
0.6184777617454529,
0.3815222382545471
],
[
0.885091245174408,
0.885091245174408,
0.38509124517440796
]
] |
{
"a": 9.599200248718262,
"b": 9.599200248718262,
"c": 9.599200248718262,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
MoS2
|
hard_negative
| false
| null | 0
| 0.267543
| -0.6986
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1407787
|
[
"Cr",
"Se"
] |
[
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 48
| 2
|
[
[
0.626875102519989,
0.12687508761882782,
0.873124897480011
],
[
0.626875102519989,
0.3731249272823334,
0.626875102519989
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[
0.873124897480011,
0.3731249272823334,
0.873124897480011
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[
0.873124897480011,
0.12687508761882782,
0.626875102519989
],
[
0.626875102519989,
0.626875102519989,
0.3731249272823334
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[
0.626875102519989,
0.873124897480011,
0.12687508761882782
],
[
0.873124897480011,
0.873124897480011,
0.3731249272823334
],
[
0.873124897480011,
0.626875102519989,
0.12687508761882782
],
[
0.12687508761882782,
0.12687508761882782,
0.3731249272823334
],
[
0.12687508761882782,
0.3731249272823334,
0.12687508761882782
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[
0.3731249272823334,
0.3731249272823334,
0.3731249272823334
],
[
0.3731249272823334,
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0.12687508761882782
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[
0.12687508761882782,
0.626875102519989,
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],
[
0.12687508761882782,
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0.626875102519989
],
[
0.3731249272823334,
0.873124897480011,
0.873124897480011
],
[
0.3731249272823334,
0.626875102519989,
0.626875102519989
],
[
0.12658025324344635,
0.6265802383422852,
0.6265802383422852
],
[
0.12189458310604095,
0.37810540199279785,
0.8781054019927979
],
[
0.8781054019927979,
0.6218945980072021,
0.8781054019927979
],
[
0.8781054019927979,
0.37810540199279785,
0.12189458310604095
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[
0.8734197616577148,
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[
0.8734197616577148,
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[
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[
0.6218945980072021,
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],
[
0.12658025324344635,
0.12658025324344635,
0.12658025324344635
],
[
0.12189458310604095,
0.8781054019927979,
0.37810540199279785
],
[
0.8781054019927979,
0.12189458310604095,
0.37810540199279785
],
[
0.8781054019927979,
0.8781054019927979,
0.6218945980072021
],
[
0.8734197616577148,
0.6265802383422852,
0.37341976165771484
],
[
0.8734197616577148,
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0.12658025324344635
],
[
0.6265802383422852,
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[
0.6218945980072021,
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],
[
0.6265802383422852,
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],
[
0.6218945980072021,
0.37810540199279785,
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],
[
0.37810540199279785,
0.6218945980072021,
0.37810540199279785
],
[
0.37810540199279785,
0.37810540199279785,
0.6218945980072021
],
[
0.37341976165771484,
0.12658025324344635,
0.37341976165771484
],
[
0.37341976165771484,
0.37341976165771484,
0.12658025324344635
],
[
0.12658025324344635,
0.37341976165771484,
0.37341976165771484
],
[
0.12189458310604095,
0.12189458310604095,
0.6218945980072021
],
[
0.6265802383422852,
0.12658025324344635,
0.6265802383422852
],
[
0.6218945980072021,
0.8781054019927979,
0.8781054019927979
],
[
0.37810540199279785,
0.12189458310604095,
0.8781054019927979
],
[
0.37810540199279785,
0.8781054019927979,
0.12189458310604095
],
[
0.37341976165771484,
0.6265802383422852,
0.8734197616577148
],
[
0.37341976165771484,
0.8734197616577148,
0.6265802383422852
],
[
0.12658025324344635,
0.8734197616577148,
0.8734197616577148
],
[
0.12189458310604095,
0.6218945980072021,
0.12189458310604095
]
] |
{
"a": 10.102072715759277,
"b": 10.102072715759277,
"c": 10.102072715759277,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
CrSe2
|
hard_negative
| false
| null | 0
| 0.024611
| -0.743947
| true
|
[
"metallic"
] | null |
mp-1479
|
[
"B",
"P"
] |
[
5,
5,
5,
5,
15,
15,
15,
15
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 4.532144546508789,
"b": 4.532144546508789,
"c": 4.532144546508789,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
BP
|
general_inorganic
| false
| null | 1.2435
| 0
| -0.483304
| false
| null | null |
mp-1541
|
[
"Be",
"Se"
] |
[
4,
4,
4,
4,
34,
34,
34,
34
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
]
] |
{
"a": 5.167937278747559,
"b": 5.167937278747559,
"c": 5.167937278747559,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
BeSe
|
general_inorganic
| false
| null | 2.6637
| 0
| -1.029388
| false
| null | null |
mp-1550
|
[
"Al",
"P"
] |
[
13,
13,
13,
13,
15,
15,
15,
15
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
]
] |
{
"a": 5.472967624664307,
"b": 5.472967624664307,
"c": 5.472967624664307,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
AlP
|
general_inorganic
| false
| null | 1.6294
| 0
| -0.737249
| false
| null | null |
mp-16364
|
[
"Sn",
"Te"
] |
[
50,
50,
50,
50,
52,
52,
52,
52
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 7.222291946411133,
"b": 7.222291946411133,
"c": 7.222291946411133,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
SnTe
|
hard_negative
| false
| null | 0.0774
| 0.252498
| -0.012551
| false
| null | null |
mp-16365
|
[
"Sn",
"Sb"
] |
[
50,
50,
50,
50,
51,
51,
51,
51
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 6.91845178604126,
"b": 6.91845178604126,
"c": 6.91845178604126,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
SnSb
|
hard_negative
| false
| null | 0
| 0.157168
| 0.157168
| true
|
[
"metallic"
] | null |
mp-1639
|
[
"B",
"N"
] |
[
5,
5,
5,
5,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 3.626002073287964,
"b": 3.626002073287964,
"c": 3.626002073287964,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
BN
|
general_inorganic
| false
| null | 4.4506
| 0.077354
| -1.335625
| false
| null | null |
mp-1700
|
[
"N",
"Al"
] |
[
13,
13,
13,
13,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 4.367987155914307,
"b": 4.367987155914307,
"c": 4.367987155914307,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
AlN
|
general_inorganic
| false
| null | 3.3056
| 0.020749
| -1.658923
| false
| null | null |
mp-1783
|
[
"S",
"Mn"
] |
[
25,
25,
25,
25,
16,
16,
16,
16
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 4.946927070617676,
"b": 4.946927070617676,
"c": 4.946927070617676,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
MnS
|
hard_negative
| false
| null | 0
| 0.011914
| -1.128444
| true
|
[
"sulfide",
"metallic"
] | null |
mp-20012
|
[
"In",
"Sb"
] |
[
49,
49,
49,
49,
51,
51,
51,
51
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
]
] |
{
"a": 6.633221626281738,
"b": 6.633221626281738,
"c": 6.633221626281738,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
InSb
|
hard_negative
| false
| null | 0
| 0
| -0.238022
| true
|
[
"metallic"
] | null |
mp-20305
|
[
"As",
"In"
] |
[
49,
49,
49,
49,
33,
33,
33,
33
] | 8
| 2
|
[
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 6.107123374938965,
"b": 6.107123374938965,
"c": 6.107123374938965,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
InAs
|
hard_negative
| false
| null | 0
| 0
| -0.38851
| true
|
[
"metallic"
] | null |
mp-20351
|
[
"P",
"In"
] |
[
49,
49,
49,
49,
15,
15,
15,
15
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.25
]
] |
{
"a": 5.903952598571777,
"b": 5.903952598571777,
"c": 5.903952598571777,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
InP
|
general_inorganic
| false
| null | 0.4546
| 0
| -0.358274
| false
| null | null |
mp-20411
|
[
"N",
"In"
] |
[
49,
49,
49,
49,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.25
]
] |
{
"a": 5.005391597747803,
"b": 5.005391597747803,
"c": 5.005391597747803,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
InN
|
hard_negative
| false
| null | 0
| 0.013316
| -0.104384
| true
|
[
"metallic"
] | null |
mp-2172
|
[
"Al",
"As"
] |
[
13,
13,
13,
13,
33,
33,
33,
33
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
]
] |
{
"a": 5.675801753997803,
"b": 5.675801753997803,
"c": 5.675801753997803,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
AlAs
|
general_inorganic
| false
| null | 1.5037
| 0
| -0.627043
| false
| null | null |
mp-2176
|
[
"Zn",
"Te"
] |
[
30,
30,
30,
30,
52,
52,
52,
52
] | 8
| 2
|
[
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.25
]
] |
{
"a": 6.111228942871094,
"b": 6.111228942871094,
"c": 6.111228942871094,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
ZnTe
|
general_inorganic
| false
| null | 1.0733
| 0
| -0.684163
| false
| null | null |
mp-22297
|
[
"Cu",
"Se"
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
34,
34,
34,
34
] | 12
| 2
|
[
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.784530162811279,
"b": 5.784530162811279,
"c": 5.784530162811279,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
Cu2Se
|
hard_negative
| false
| null | 0
| 0.149383
| -0.008858
| true
|
[
"metallic"
] | null |
mp-22408
|
[
"O",
"Co"
] |
[
27,
27,
27,
27,
8,
8,
8,
8
] | 8
| 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,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.503111839294434,
"b": 4.503111839294434,
"c": 4.503111839294434,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
CoO
|
general_inorganic
| false
| null | 0.588
| 0
| -1.271831
| false
|
[
"oxide"
] | null |
mp-22895
|
[
"Cu",
"I"
] |
[
29,
29,
29,
29,
53,
53,
53,
53
] | 8
| 2
|
[
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 6.0167741775512695,
"b": 6.0167741775512695,
"c": 6.0167741775512695,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
CuI
|
general_inorganic
| false
| null | 1.1763
| 0.007082
| -0.336336
| false
|
[
"halide"
] | null |
mp-22913
|
[
"Cu",
"Br"
] |
[
29,
29,
29,
29,
35,
35,
35,
35
] | 8
| 2
|
[
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.657149314880371,
"b": 5.657149314880371,
"c": 5.657149314880371,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
CuBr
|
general_inorganic
| false
| null | 0.4871
| 0
| -0.517612
| false
|
[
"halide"
] | null |
mp-22914
|
[
"Cl",
"Cu"
] |
[
29,
29,
29,
29,
17,
17,
17,
17
] | 8
| 2
|
[
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.356285572052002,
"b": 5.356285572052002,
"c": 5.356285572052002,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
CuCl
|
general_inorganic
| false
| null | 0.5646
| 0.018326
| -0.484193
| false
|
[
"halide"
] | null |
mp-22925
|
[
"Ag",
"I"
] |
[
47,
47,
47,
47,
53,
53,
53,
53
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
]
] |
{
"a": 6.5641913414001465,
"b": 6.5641913414001465,
"c": 6.5641913414001465,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
AgI
|
general_inorganic
| false
| null | 1.3674
| 0.002407
| -0.465353
| false
|
[
"halide"
] | null |
mp-2293
|
[
"Mn",
"Se"
] |
[
25,
25,
25,
25,
34,
34,
34,
34
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
]
] |
{
"a": 5.921079158782959,
"b": 5.921079158782959,
"c": 5.921079158782959,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
MnSe
|
hard_negative
| false
| null | 0.0484
| 0.003541
| -0.946361
| false
| null | null |
mp-2439
|
[
"Ni",
"Zr"
] |
[
40,
40,
40,
40,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 24
| 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
],
[
0.6234699487686157,
0.12346995621919632,
0.12346995621919632
],
[
0.6234699487686157,
0.8765300512313843,
0.8765300512313843
],
[
0.3765300512313843,
0.12346995621919632,
0.8765300512313843
],
[
0.3765300512313843,
0.8765300512313843,
0.12346995621919632
],
[
0.25,
0.25,
0.25
],
[
0.6234699487686157,
0.6234699487686157,
0.6234699487686157
],
[
0.6234699487686157,
0.3765300512313843,
0.3765300512313843
],
[
0.3765300512313843,
0.6234699487686157,
0.3765300512313843
],
[
0.3765300512313843,
0.3765300512313843,
0.6234699487686157
],
[
0.75,
0.75,
0.25
],
[
0.12346995621919632,
0.12346995621919632,
0.6234699487686157
],
[
0.12346995621919632,
0.8765300512313843,
0.3765300512313843
],
[
0.8765300512313843,
0.12346995621919632,
0.3765300512313843
],
[
0.8765300512313843,
0.8765300512313843,
0.6234699487686157
],
[
0.75,
0.25,
0.75
],
[
0.12346995621919632,
0.6234699487686157,
0.12346995621919632
],
[
0.12346995621919632,
0.3765300512313843,
0.8765300512313843
],
[
0.8765300512313843,
0.6234699487686157,
0.8765300512313843
],
[
0.8765300512313843,
0.3765300512313843,
0.12346995621919632
]
] |
{
"a": 6.647636413574219,
"b": 6.647636413574219,
"c": 6.647636413574219,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
ZrNi5
|
hard_negative
| false
| null | 0
| 0.000513
| -0.319967
| true
|
[
"metallic"
] | null |
mp-2469
|
[
"S",
"Cd"
] |
[
48,
48,
48,
48,
16,
16,
16,
16
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
]
] |
{
"a": 5.88590669631958,
"b": 5.88590669631958,
"c": 5.88590669631958,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
CdS
|
general_inorganic
| false
| null | 1.0492
| 0.002713
| -0.773895
| false
|
[
"sulfide"
] | null |
mp-2490
|
[
"P",
"Ga"
] |
[
31,
31,
31,
31,
15,
15,
15,
15
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
]
] |
{
"a": 5.451624870300293,
"b": 5.451624870300293,
"c": 5.451624870300293,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
GaP
|
general_inorganic
| false
| null | 1.6039
| 0
| -0.508916
| false
| null | null |
mp-252
|
[
"Be",
"Te"
] |
[
4,
4,
4,
4,
52,
52,
52,
52
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 5.662917613983154,
"b": 5.662917613983154,
"c": 5.662917613983154,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
BeTe
|
general_inorganic
| false
| null | 2.0173
| 0
| -0.570362
| false
| null | null |
mp-2534
|
[
"Ga",
"As"
] |
[
31,
31,
31,
31,
33,
33,
33,
33
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 5.750182151794434,
"b": 5.750182151794434,
"c": 5.750182151794434,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
GaAs
|
general_inorganic
| false
| null | 0.1861
| 0
| -0.446277
| false
| null | null |
mp-2691
|
[
"Se",
"Cd"
] |
[
48,
48,
48,
48,
34,
34,
34,
34
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.75
]
] |
{
"a": 6.140542507171631,
"b": 6.140542507171631,
"c": 6.140542507171631,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
CdSe
|
general_inorganic
| false
| null | 0.5096
| 0.000554
| -0.837053
| false
| null | null |
mp-2730
|
[
"Te",
"Hg"
] |
[
80,
80,
80,
80,
52,
52,
52,
52
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
]
] |
{
"a": 6.579968452453613,
"b": 6.579968452453613,
"c": 6.579968452453613,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
HgTe
|
hard_negative
| false
| null | 0
| 0
| -0.190137
| true
|
[
"metallic"
] | null |
mp-2838
|
[
"Ni",
"U"
] |
[
92,
92,
92,
92,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 24
| 2
|
[
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.6241068840026855,
0.8758931159973145,
0.12410686165094376
],
[
0.6241068840026855,
0.12410686165094376,
0.8758931159973145
],
[
0.37589314579963684,
0.12410686165094376,
0.12410686165094376
],
[
0.37589314579963684,
0.8758931159973145,
0.8758931159973145
],
[
0.25,
0.75,
0.25
],
[
0.6241068840026855,
0.37589314579963684,
0.6241068840026855
],
[
0.6241068840026855,
0.6241068840026855,
0.37589314579963684
],
[
0.37589314579963684,
0.6241068840026855,
0.6241068840026855
],
[
0.37589314579963684,
0.37589314579963684,
0.37589314579963684
],
[
0.75,
0.25,
0.25
],
[
0.12410686165094376,
0.8758931159973145,
0.6241068840026855
],
[
0.12410686165094376,
0.12410686165094376,
0.37589314579963684
],
[
0.8758931159973145,
0.12410686165094376,
0.6241068840026855
],
[
0.8758931159973145,
0.8758931159973145,
0.37589314579963684
],
[
0.75,
0.75,
0.75
],
[
0.12410686165094376,
0.37589314579963684,
0.12410686165094376
],
[
0.12410686165094376,
0.6241068840026855,
0.8758931159973145
],
[
0.8758931159973145,
0.6241068840026855,
0.12410686165094376
],
[
0.8758931159973145,
0.37589314579963684,
0.8758931159973145
]
] |
{
"a": 6.689755439758301,
"b": 6.689755439758301,
"c": 6.689755439758301,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
UNi5
|
hard_negative
| false
| null | 0
| 0
| -0.263269
| true
|
[
"metallic"
] | null |
mp-28963
|
[
"S",
"Ag"
] |
[
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
16,
16,
16,
16
] | 36
| 2
|
[
[
0.12577666342258453,
0.12577666342258453,
0.8742233514785767
],
[
0.6455536484718323,
0.14555366337299347,
0.8544463515281677
],
[
0.8544463515281677,
0.35444632172584534,
0.8544463515281677
],
[
0.3742233216762543,
0.12577666342258453,
0.6257766485214233
],
[
0.12577666342258453,
0.3742233216762543,
0.6257766485214233
],
[
0.14555366337299347,
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{
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}
| 216
|
Ag8S
|
hard_negative
| false
| null | 0
| 0.268663
| 0.229205
| true
|
[
"sulfide",
"metallic"
] | null |
mp-30578
|
[
"Cu",
"Dy"
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[
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{
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}
| 216
|
DyCu5
|
hard_negative
| false
| null | 0
| 0.019209
| -0.184479
| true
|
[
"metallic"
] | null |
mp-30579
|
[
"Cu",
"Er"
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[
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{
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| 216
|
ErCu5
|
hard_negative
| false
| null | 0
| 0.000885
| -0.192549
| true
|
[
"metallic"
] | null |
mp-30600
|
[
"Cu",
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[
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29,
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] | 24
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|
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{
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| 216
|
TmCu5
|
hard_negative
| false
| null | 0
| 0
| -0.19794
| true
|
[
"metallic"
] | null |
mp-30603
|
[
"Cu",
"Zr"
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[
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29,
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29,
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|
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{
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| 216
|
ZrCu5
|
hard_negative
| false
| null | 0
| 0.009781
| -0.116453
| true
|
[
"metallic"
] | null |
mp-32857
|
[
"Cu",
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|
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0.6249233484268188,
0.6249233484268188,
0.37507668137550354
],
[
0.12492333352565765,
0.8750766515731812,
0.6249233484268188
],
[
0.6272519826889038,
0.3727479875087738,
0.127251997590065
],
[
0.6272519826889038,
0.127251997590065,
0.3727479875087738
],
[
0.8727480173110962,
0.3727479875087738,
0.3727479875087738
],
[
0.8727480173110962,
0.127251997590065,
0.127251997590065
],
[
0.8750766515731812,
0.12492333352565765,
0.6249233484268188
],
[
0.37507668137550354,
0.37507668137550354,
0.37507668137550354
],
[
0.12492333352565765,
0.12492333352565765,
0.37507668137550354
],
[
0.6249233484268188,
0.37507668137550354,
0.6249233484268188
],
[
0.6272519826889038,
0.8727480173110962,
0.6272519826889038
],
[
0.6272519826889038,
0.6272519826889038,
0.8727480173110962
],
[
0.8727480173110962,
0.8727480173110962,
0.8727480173110962
],
[
0.8727480173110962,
0.6272519826889038,
0.6272519826889038
],
[
0.8750766515731812,
0.6249233484268188,
0.12492333352565765
],
[
0.37507668137550354,
0.8750766515731812,
0.8750766515731812
],
[
0.12492333352565765,
0.6249233484268188,
0.8750766515731812
],
[
0.6249233484268188,
0.8750766515731812,
0.12492333352565765
]
] |
{
"a": 11.450098037719727,
"b": 11.450098037719727,
"c": 11.450098037719727,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
Cu13Se8
|
hard_negative
| false
| null | 0
| 0.076481
| -0.104366
| true
|
[
"metallic"
] | null |
mp-33088
|
[
"O",
"Zr"
] |
[
40,
40,
40,
40,
8,
8,
8,
8
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 5.026663780212402,
"b": 5.026663780212402,
"c": 5.026663780212402,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
ZrO
|
hard_negative
| false
| null | 0
| 0.424779
| -2.481855
| true
|
[
"oxide",
"metallic"
] | null |
mp-379
|
[
"Se",
"Ag"
] |
[
47,
47,
47,
47,
34,
34,
34,
34
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 5.977211952209473,
"b": 5.977211952209473,
"c": 5.977211952209473,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
AgSe
|
hard_negative
| false
| null | 0
| 0.020152
| -0.09098
| true
|
[
"metallic"
] | null |
mp-422
|
[
"Be",
"S"
] |
[
4,
4,
4,
4,
16,
16,
16,
16
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
{
"a": 4.870303153991699,
"b": 4.870303153991699,
"c": 4.870303153991699,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
BeS
|
general_inorganic
| false
| null | 3.1453
| 0
| -1.307732
| false
|
[
"sulfide"
] | null |
mp-448
|
[
"N",
"Co"
] |
[
27,
27,
27,
27,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
]
] |
{
"a": 4.220126628875732,
"b": 4.220126628875732,
"c": 4.220126628875732,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
CoN
|
hard_negative
| false
| null | 0
| 0.102861
| 0.102861
| true
|
[
"metallic"
] | null |
mp-510148
|
[
"Cu",
"U"
] |
[
92,
92,
92,
92,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 24
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.12360800057649612,
0.3763920068740845,
0.12360800057649612
],
[
0.6236079931259155,
0.12360800057649612,
0.8763920068740845
],
[
0.3763920068740845,
0.12360800057649612,
0.12360800057649612
],
[
0.8763920068740845,
0.3763920068740845,
0.8763920068740845
],
[
0.25,
0.75,
0.25
],
[
0.12360800057649612,
0.8763920068740845,
0.6236079931259155
],
[
0.6236079931259155,
0.6236079931259155,
0.3763920068740845
],
[
0.3763920068740845,
0.6236079931259155,
0.6236079931259155
],
[
0.8763920068740845,
0.8763920068740845,
0.3763920068740845
],
[
0.75,
0.25,
0.25
],
[
0.6236079931259155,
0.3763920068740845,
0.6236079931259155
],
[
0.12360800057649612,
0.12360800057649612,
0.3763920068740845
],
[
0.8763920068740845,
0.12360800057649612,
0.6236079931259155
],
[
0.3763920068740845,
0.3763920068740845,
0.3763920068740845
],
[
0.75,
0.75,
0.75
],
[
0.6236079931259155,
0.8763920068740845,
0.12360800057649612
],
[
0.12360800057649612,
0.6236079931259155,
0.8763920068740845
],
[
0.8763920068740845,
0.6236079931259155,
0.12360800057649612
],
[
0.3763920068740845,
0.8763920068740845,
0.8763920068740845
]
] |
{
"a": 7.040112018585205,
"b": 7.040112018585205,
"c": 7.040112018585205,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 216
|
UCu5
|
hard_negative
| false
| null | 0
| 0.102276
| 0.102276
| true
|
[
"metallic"
] | null |
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