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-865856
|
[
"Bi",
"Pa"
] |
[
91,
91,
83,
83,
83,
83,
83,
83
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 4.5952534675598145,
"b": 4.5952534675598145,
"c": 11.005891799926758,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
PaBi3
|
hard_negative
| false
| null | 0
| 0.095845
| -0.108717
| true
|
[
"metallic"
] | null |
mp-865900
|
[
"Ti",
"Tl"
] |
[
22,
22,
22,
22,
22,
22,
81,
81
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.051508903503418,
"b": 4.051508903503418,
"c": 8.855473518371582,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Ti3Tl
|
hard_negative
| false
| null | 0
| 0
| -0.033875
| true
|
[
"metallic"
] | null |
mp-865939
|
[
"Li",
"Mg"
] |
[
3,
3,
12,
12,
12,
12
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.8413175940513611
],
[
0.5,
0.5,
0.15868240594863892
],
[
0,
0,
0.3413175940513611
],
[
0,
0,
0.6586824059486389
]
] |
{
"a": 3.459376096725464,
"b": 3.459376096725464,
"c": 10.30070686340332,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
LiMg2
|
hard_negative
| true
| 2
| 0
| 0
| -0.05575
| true
|
[
"li",
"metallic"
] | null |
mp-865985
|
[
"Pd",
"Cd"
] |
[
48,
48,
46,
46,
46,
46,
46,
46
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 4.008175849914551,
"b": 4.008175849914551,
"c": 7.957273483276367,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
CdPd3
|
hard_negative
| false
| null | 0
| 0
| -0.259304
| true
|
[
"metallic"
] | null |
mp-867347
|
[
"Al",
"Tc"
] |
[
13,
13,
13,
13,
13,
13,
43,
43
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
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[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.814420700073242,
"b": 3.814420700073242,
"c": 7.93435001373291,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Al3Tc
|
hard_negative
| false
| null | 0
| 0.059804
| -0.354968
| true
|
[
"metallic"
] | null |
mp-867780
|
[
"Al",
"Cr"
] |
[
13,
13,
13,
13,
13,
13,
24,
24
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.7988319396972656,
"b": 3.7988319396972656,
"c": 8.042882919311523,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Al3Cr
|
hard_negative
| false
| null | 0
| 0
| -0.156633
| true
|
[
"metallic"
] | null |
mp-869
|
[
"Al",
"Ta"
] |
[
73,
73,
13,
13,
13,
13,
13,
13
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
]
] |
{
"a": 3.8342018127441406,
"b": 3.8342018127441406,
"c": 8.502592086791992,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
TaAl3
|
hard_negative
| false
| null | 0
| 0
| -0.373627
| true
|
[
"metallic"
] | null |
mp-873
|
[
"V",
"Pd"
] |
[
23,
23,
46,
46,
46,
46,
46,
46
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
]
] |
{
"a": 3.8589186668395996,
"b": 3.8589186668395996,
"c": 7.803355693817139,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
VPd3
|
hard_negative
| false
| null | 0
| 0.008877
| -0.257477
| true
|
[
"metallic"
] | null |
mp-8937
|
[
"Si",
"Cr"
] |
[
24,
24,
14,
14,
14,
14
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.1626138836145401
],
[
0,
0,
0.3373861014842987
],
[
0,
0,
0.6626138687133789
],
[
0.5,
0.5,
0.8373861312866211
]
] |
{
"a": 3.054997205734253,
"b": 3.054997205734253,
"c": 7.46819543838501,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
CrSi2
|
hard_negative
| false
| null | 0
| 0
| -0.257002
| true
|
[
"metallic"
] | null |
mp-971718
|
[
"Zn",
"Bi"
] |
[
30,
30,
83,
83,
83,
83,
83,
83
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 5.04533576965332,
"b": 5.04533576965332,
"c": 9.125818252563477,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
ZnBi3
|
hard_negative
| false
| null | 0
| 0.177581
| 0.177581
| true
|
[
"metallic"
] | null |
mp-971767
|
[
"Zn",
"Hg"
] |
[
30,
30,
80,
80,
80,
80,
80,
80
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 4.3868842124938965,
"b": 4.3868842124938965,
"c": 10.105671882629395,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
ZnHg3
|
hard_negative
| false
| null | 0
| 0.114938
| 0.114938
| true
|
[
"metallic"
] | null |
mp-971775
|
[
"Zn",
"Pb"
] |
[
30,
30,
82,
82,
82,
82,
82,
82
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 4.744123935699463,
"b": 4.744123935699463,
"c": 10.120989799499512,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
ZnPb3
|
hard_negative
| false
| null | 0
| 0.120773
| 0.120773
| true
|
[
"metallic"
] | null |
mp-971779
|
[
"Zn",
"Rh"
] |
[
30,
30,
45,
45,
45,
45,
45,
45
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 3.7962839603424072,
"b": 3.7962839603424072,
"c": 7.576361179351807,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
ZnRh3
|
hard_negative
| false
| null | 0
| 0.015515
| -0.19714
| true
|
[
"metallic"
] | null |
mp-971804
|
[
"Ni",
"Zn"
] |
[
30,
30,
28,
28,
28,
28,
28,
28
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0
]
] |
{
"a": 3.5819311141967773,
"b": 3.5819311141967773,
"c": 6.885096549987793,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
ZnNi3
|
hard_negative
| false
| null | 0
| 0.011427
| -0.116059
| true
|
[
"metallic"
] | null |
mp-971831
|
[
"Tm",
"Th"
] |
[
69,
69,
69,
69,
69,
69,
90,
90
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.04020881652832,
"b": 5.04020881652832,
"c": 9.719243049621582,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Tm3Th
|
hard_negative
| false
| null | 0
| 0.041353
| 0.041353
| true
|
[
"metallic"
] | null |
mp-971832
|
[
"Zn",
"In"
] |
[
30,
30,
49,
49,
49,
49,
49,
49
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 4.522225856781006,
"b": 4.522225856781006,
"c": 9.668412208557129,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
ZnIn3
|
hard_negative
| false
| null | 0
| 0.091541
| 0.091541
| true
|
[
"metallic"
] | null |
mp-971833
|
[
"V",
"Tm"
] |
[
69,
69,
69,
69,
69,
69,
23,
23
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.05065393447876,
"b": 5.05065393447876,
"c": 8.210417747497559,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Tm3V
|
hard_negative
| false
| null | 0
| 0.29774
| 0.29774
| true
|
[
"metallic"
] | null |
mp-971835
|
[
"H",
"Tl"
] |
[
81,
81,
81,
81,
81,
81,
1,
1
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.657021999359131,
"b": 4.657021999359131,
"c": 9.939107894897461,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Tl3H
|
hard_negative
| false
| null | 0
| 0.397486
| 0.397486
| true
|
[
"metallic"
] | null |
mp-971859
|
[
"B",
"Zn"
] |
[
30,
30,
30,
30,
30,
30,
5,
5
] | 8
| 2
|
[
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.7180240154266357,
"b": 3.7180240154266357,
"c": 7.4146599769592285,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Zn3B
|
hard_negative
| false
| null | 0
| 0.616646
| 0.616646
| true
|
[
"metallic"
] | null |
mp-971906
|
[
"Tm",
"Bi"
] |
[
69,
69,
83,
83,
83,
83,
83,
83
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 4.673977851867676,
"b": 4.673977851867676,
"c": 10.996512413024902,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
TmBi3
|
hard_negative
| false
| null | 0
| 0.12038
| -0.372817
| true
|
[
"metallic"
] | null |
mp-971928
|
[
"Zn",
"Ge"
] |
[
30,
30,
30,
30,
30,
30,
32,
32
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.946460723876953,
"b": 3.946460723876953,
"c": 7.971447944641113,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Zn3Ge
|
hard_negative
| false
| null | 0
| 0.187028
| 0.187028
| true
|
[
"metallic"
] | null |
mp-971934
|
[
"Zn",
"In"
] |
[
30,
30,
30,
30,
30,
30,
49,
49
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.219729900360107,
"b": 4.219729900360107,
"c": 8.189543724060059,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Zn3In
|
hard_negative
| false
| null | 0
| 0.105888
| 0.105888
| true
|
[
"metallic"
] | null |
mp-971941
|
[
"Ni",
"Zn"
] |
[
30,
30,
30,
30,
30,
30,
28,
28
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.613119602203369,
"b": 3.613119602203369,
"c": 7.751999378204346,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Zn3Ni
|
hard_negative
| false
| null | 0
| 0.028257
| -0.16912
| true
|
[
"metallic"
] | null |
mp-971948
|
[
"Co",
"Zn"
] |
[
30,
30,
30,
30,
30,
30,
27,
27
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.587172269821167,
"b": 3.587172269821167,
"c": 7.9393134117126465,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Zn3Co
|
hard_negative
| false
| null | 0
| 0.017516
| -0.032315
| true
|
[
"metallic"
] | null |
mp-971950
|
[
"Zn",
"Sn"
] |
[
30,
30,
30,
30,
30,
30,
50,
50
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.144745826721191,
"b": 4.144745826721191,
"c": 8.730622291564941,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Zn3Sn
|
hard_negative
| false
| null | 0
| 0.124233
| 0.124233
| true
|
[
"metallic"
] | null |
mp-971960
|
[
"Zn",
"Os"
] |
[
30,
30,
30,
30,
30,
30,
76,
76
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.691279888153076,
"b": 3.691279888153076,
"c": 8.309721946716309,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Zn3Os
|
hard_negative
| false
| null | 0
| 0.108593
| 0.037269
| true
|
[
"metallic"
] | null |
mp-971966
|
[
"Zn",
"Sb"
] |
[
30,
30,
30,
30,
30,
30,
51,
51
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.14498233795166,
"b": 4.14498233795166,
"c": 8.54121208190918,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Zn3Sb
|
hard_negative
| false
| null | 0
| 0.270983
| 0.240259
| true
|
[
"metallic"
] | null |
mp-972069
|
[
"Ti",
"Ga"
] |
[
22,
22,
22,
22,
22,
22,
31,
31
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.9039766788482666,
"b": 3.9039766788482666,
"c": 8.527295112609863,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Ti3Ga
|
hard_negative
| false
| null | 0
| 0.012396
| -0.308988
| true
|
[
"metallic"
] | null |
mp-972077
|
[
"Ge",
"Tc"
] |
[
43,
43,
32,
32,
32,
32,
32,
32
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 4.0732741355896,
"b": 4.0732741355896,
"c": 7.705418109893799,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
TcGe3
|
hard_negative
| false
| null | 0
| 0.407655
| 0.26951
| true
|
[
"metallic"
] | null |
mp-972084
|
[
"Mn",
"Tb"
] |
[
65,
65,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 26
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.8613690137863159,
0.5
],
[
0.5,
0.13863100111484528,
0.5
],
[
0.6386309862136841,
0,
0
],
[
0.3613690137863159,
0,
0
],
[
0.5,
0.27124500274658203,
0
],
[
0.5,
0.728754997253418,
0
],
[
0.22875499725341797,
0,
0.5
],
[
0.771245002746582,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.75,
0.75
],
[
0,
0.3613690137863159,
0
],
[
0,
0.6386309862136841,
0
],
[
0.13863100111484528,
0.5,
0.5
],
[
0.8613690137863159,
0.5,
0.5
],
[
0,
0.771245002746582,
0.5
],
[
0,
0.22875499725341797,
0.5
],
[
0.728754997253418,
0.5,
0
],
[
0.27124500274658203,
0.5,
0
]
] |
{
"a": 8.345769882202148,
"b": 8.345769882202148,
"c": 4.638038158416748,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
TbMn12
|
hard_negative
| false
| null | 0
| 0.008656
| 0.008656
| true
|
[
"metallic"
] | null |
mp-972088
|
[
"Zn",
"Zr"
] |
[
40,
40,
40,
40,
40,
40,
30,
30
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.280355930328369,
"b": 4.280355930328369,
"c": 8.982010841369629,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Zr3Zn
|
hard_negative
| false
| null | 0
| 0.040938
| -0.122089
| true
|
[
"metallic"
] | null |
mp-972170
|
[
"Y",
"Tb"
] |
[
65,
65,
39,
39,
39,
39,
39,
39
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 5.1057329177856445,
"b": 5.1057329177856445,
"c": 10.10429859161377,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
TbY3
|
hard_negative
| false
| null | 0
| 0.077507
| 0.077507
| true
|
[
"metallic"
] | null |
mp-972202
|
[
"As",
"Tc"
] |
[
43,
43,
33,
33,
33,
33,
33,
33
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 4.400619983673096,
"b": 4.400619983673096,
"c": 6.855432033538818,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
TcAs3
|
hard_negative
| false
| null | 0
| 0.579673
| 0.359745
| true
|
[
"metallic"
] | null |
mp-972285
|
[
"Li",
"Sr"
] |
[
38,
38,
38,
38,
38,
38,
3,
3
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.608776092529297,
"b": 5.608776092529297,
"c": 12.152026176452637,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Sr3Li
|
hard_negative
| true
| 2
| 0
| 0.0947
| 0.0947
| true
|
[
"li",
"metallic"
] | null |
mp-972300
|
[
"Sr",
"Lu"
] |
[
38,
38,
38,
38,
38,
38,
71,
71
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.69109582901001,
"b": 5.69109582901001,
"c": 11.488838195800781,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Sr3Lu
|
hard_negative
| false
| null | 0
| 0.240196
| 0.240196
| true
|
[
"metallic"
] | null |
mp-972324
|
[
"As",
"Tc"
] |
[
43,
43,
43,
43,
43,
43,
33,
33
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.7568020820617676,
"b": 3.7568020820617676,
"c": 8.286580085754395,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Tc3As
|
hard_negative
| false
| null | 0
| 0.277674
| 0.142381
| true
|
[
"metallic"
] | null |
mp-972326
|
[
"Tc",
"Pt"
] |
[
43,
43,
78,
78,
78,
78,
78,
78
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0
]
] |
{
"a": 3.877575635910034,
"b": 3.877575635910034,
"c": 7.936573028564453,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
TcPt3
|
hard_negative
| false
| null | 0
| 0
| -0.127022
| true
|
[
"metallic"
] | null |
mp-972353
|
[
"Pa",
"U"
] |
[
92,
92,
92,
92,
92,
92,
91,
91
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.027450084686279,
"b": 4.027450084686279,
"c": 10.546821594238281,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
U3Pa
|
hard_negative
| false
| null | 0
| 0.216895
| 0.216895
| true
|
[
"metallic"
] | null |
mp-972405
|
[
"Cl",
"U"
] |
[
92,
92,
92,
92,
92,
92,
17,
17
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.080301761627197,
"b": 4.080301761627197,
"c": 9.30007553100586,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
U3Cl
|
hard_negative
| false
| null | 0
| 0.826227
| 0.089382
| true
|
[
"halide",
"metallic"
] | null |
mp-972411
|
[
"Tb",
"Yb"
] |
[
65,
65,
65,
65,
65,
65,
70,
70
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.008749961853027,
"b": 5.008749961853027,
"c": 10.025566101074219,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Tb3Yb
|
hard_negative
| false
| null | 0
| 0.040066
| 0.036302
| true
|
[
"metallic"
] | null |
mp-972461
|
[
"Zr",
"Sm"
] |
[
62,
62,
62,
62,
62,
62,
40,
40
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.966856002807617,
"b": 4.966856002807617,
"c": 9.826037406921387,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Sm3Zr
|
hard_negative
| false
| null | 0
| 0.138539
| 0.138539
| true
|
[
"metallic"
] | null |
mp-972471
|
[
"Sm",
"Ho"
] |
[
62,
62,
62,
62,
62,
62,
67,
67
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.111480712890625,
"b": 5.111480712890625,
"c": 10.1372652053833,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Sm3Ho
|
hard_negative
| false
| null | 0
| 0.030256
| 0.028808
| true
|
[
"metallic"
] | null |
mp-972472
|
[
"As",
"Sn"
] |
[
50,
50,
33,
33,
33,
33,
33,
33
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 3.962843894958496,
"b": 3.962843894958496,
"c": 11.323014259338379,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
SnAs3
|
hard_negative
| false
| null | 0
| 0.397168
| 0.35964
| true
|
[
"metallic"
] | null |
mp-972479
|
[
"Sc",
"Sm"
] |
[
62,
62,
62,
62,
62,
62,
21,
21
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.044559955596924,
"b": 5.044559955596924,
"c": 9.859390258789062,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Sm3Sc
|
hard_negative
| false
| null | 0
| 0.058291
| 0.058291
| true
|
[
"metallic"
] | null |
mp-972486
|
[
"Ti",
"Sm"
] |
[
62,
62,
62,
62,
62,
62,
22,
22
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.899519920349121,
"b": 4.899519920349121,
"c": 9.702376365661621,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Sm3Ti
|
hard_negative
| false
| null | 0
| 0.239409
| 0.239409
| true
|
[
"metallic"
] | null |
mp-972517
|
[
"Y",
"Sm"
] |
[
62,
62,
39,
39,
39,
39,
39,
39
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 5.128488063812256,
"b": 5.128488063812256,
"c": 10.140641212463379,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
SmY3
|
hard_negative
| false
| null | 0
| 0.073557
| 0.073557
| true
|
[
"metallic"
] | null |
mp-972529
|
[
"P",
"Sm"
] |
[
62,
62,
15,
15,
15,
15,
15,
15
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 3.9518399238586426,
"b": 3.9518399238586426,
"c": 9.612051963806152,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
SmP3
|
hard_negative
| false
| null | 0
| 0.487756
| -0.448431
| true
|
[
"metallic"
] | null |
mp-972607
|
[
"Sm",
"Ho"
] |
[
62,
62,
67,
67,
67,
67,
67,
67
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 5.0333428382873535,
"b": 5.0333428382873535,
"c": 10.020783424377441,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
SmHo3
|
hard_negative
| false
| null | 0
| 0.047226
| 0.042882
| true
|
[
"metallic"
] | null |
mp-972658
|
[
"Sm",
"Bi"
] |
[
62,
62,
83,
83,
83,
83,
83,
83
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 4.65215539932251,
"b": 4.65215539932251,
"c": 11.312529563903809,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
SmBi3
|
hard_negative
| false
| null | 0
| 0.135912
| -0.439968
| true
|
[
"metallic"
] | null |
mp-972722
|
[
"As",
"Sm"
] |
[
62,
62,
33,
33,
33,
33,
33,
33
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 4.1460280418396,
"b": 4.1460280418396,
"c": 10.073951721191406,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
SmAs3
|
hard_negative
| false
| null | 0
| 0.235914
| -0.6635
| true
|
[
"metallic"
] | null |
mp-972828
|
[
"Si",
"Cu"
] |
[
29,
29,
29,
29,
29,
29,
14,
14
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.596726894378662,
"b": 3.596726894378662,
"c": 7.161275386810303,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Cu3Si
|
hard_negative
| false
| null | 0
| 0.034248
| -0.038787
| true
|
[
"metallic"
] | null |
mp-972848
|
[
"C",
"Si"
] |
[
14,
14,
6,
6,
6,
6,
6,
6
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 2.555243968963623,
"b": 2.555243968963623,
"c": 14.159106254577637,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
SiC3
|
hard_negative
| false
| null | 0
| 2.288609
| 2.135635
| true
|
[
"metallic"
] | null |
mp-972874
|
[
"Se",
"Br"
] |
[
34,
34,
35,
35,
35,
35,
35,
35
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 3.9754059314727783,
"b": 3.9754059314727783,
"c": 17.279571533203125,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
SeBr3
|
hard_negative
| false
| null | 0
| 0.514756
| -0.113518
| true
|
[
"halide",
"metallic"
] | null |
mp-972908
|
[
"La",
"Dy"
] |
[
57,
57,
57,
57,
57,
57,
66,
66
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.233514308929443,
"b": 5.233514308929443,
"c": 10.473341941833496,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
La3Dy
|
hard_negative
| false
| null | 0
| 0.030047
| 0.030047
| true
|
[
"metallic"
] | null |
mp-972912
|
[
"La",
"Er"
] |
[
57,
57,
57,
57,
57,
57,
68,
68
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.1980390548706055,
"b": 5.1980390548706055,
"c": 10.5034761428833,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
La3Er
|
hard_negative
| false
| null | 0
| 0.034691
| 0.034691
| true
|
[
"metallic"
] | null |
mp-973022
|
[
"Sc",
"Ru"
] |
[
21,
21,
44,
44,
44,
44,
44,
44
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 3.8985180854797363,
"b": 3.8985180854797363,
"c": 8.04458236694336,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
ScRu3
|
hard_negative
| false
| null | 0
| 0.242377
| -0.050168
| true
|
[
"metallic"
] | null |
mp-973064
|
[
"H",
"La"
] |
[
57,
57,
1,
1,
1,
1,
1,
1
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 3.754136085510254,
"b": 3.754136085510254,
"c": 6.11171817779541,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
LaH3
|
general_inorganic
| false
| null | 0.2531
| 0.003209
| -0.682133
| false
| null | null |
mp-973071
|
[
"As",
"Hg"
] |
[
80,
80,
80,
80,
80,
80,
33,
33
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.2139081954956055,
"b": 4.2139081954956055,
"c": 10.523138046264648,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Hg3As
|
hard_negative
| false
| null | 0
| 0.274875
| 0.274875
| true
|
[
"metallic"
] | null |
mp-973092
|
[
"Sc",
"Cu"
] |
[
21,
21,
29,
29,
29,
29,
29,
29
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0
]
] |
{
"a": 3.882946491241455,
"b": 3.882946491241455,
"c": 7.379324436187744,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
ScCu3
|
hard_negative
| false
| null | 0
| 0.031707
| -0.145605
| true
|
[
"metallic"
] | null |
mp-973174
|
[
"Na",
"Ag"
] |
[
11,
11,
47,
47,
47,
47,
47,
47
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 4.241911888122559,
"b": 4.241911888122559,
"c": 8.594761848449707,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
NaAg3
|
hard_negative
| false
| null | 0
| 0.072141
| 0.013204
| true
|
[
"metallic"
] | null |
mp-973175
|
[
"Sc",
"Bi"
] |
[
21,
21,
83,
83,
83,
83,
83,
83
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 4.630184173583984,
"b": 4.630184173583984,
"c": 10.821324348449707,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
ScBi3
|
hard_negative
| false
| null | 0
| 0.171912
| -0.233085
| true
|
[
"metallic"
] | null |
mp-973181
|
[
"Mn",
"Zn"
] |
[
25,
25,
25,
25,
25,
25,
30,
30
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.508820056915283,
"b": 3.508820056915283,
"c": 7.6435980796813965,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Mn3Zn
|
hard_negative
| false
| null | 0
| 0.215837
| 0.176765
| true
|
[
"metallic"
] | null |
mp-973250
|
[
"K",
"La"
] |
[
19,
19,
57,
57,
57,
57,
57,
57
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 5.431613922119141,
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"c": 11.017461776733398,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
KLa3
|
hard_negative
| false
| null | 0
| 0.428275
| 0.428275
| true
|
[
"metallic"
] | null |
mp-973271
|
[
"K",
"Y"
] |
[
19,
19,
19,
19,
19,
19,
39,
39
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.911139965057373,
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"c": 12.923439979553223,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
K3Y
|
hard_negative
| false
| null | 0
| 0.572416
| 0.572416
| true
|
[
"metallic"
] | null |
mp-973308
|
[
"Mg",
"In"
] |
[
12,
12,
49,
49,
49,
49,
49,
49
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
]
] |
{
"a": 4.558938026428223,
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"c": 9.380524635314941,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
MgIn3
|
hard_negative
| false
| null | 0
| 0.027691
| -0.010316
| true
|
[
"metallic"
] | null |
mp-973339
|
[
"Lu",
"Th"
] |
[
71,
71,
71,
71,
71,
71,
90,
90
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.00622034072876,
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"c": 9.667510032653809,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Lu3Th
|
hard_negative
| false
| null | 0
| 0.030869
| 0.030869
| true
|
[
"metallic"
] | null |
mp-973354
|
[
"Sb",
"Pt"
] |
[
51,
51,
78,
78,
78,
78,
78,
78
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 4.048367977142334,
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"c": 8.419690132141113,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
SbPt3
|
hard_negative
| false
| null | 0
| 0.166679
| -0.08186
| true
|
[
"metallic"
] | null |
mp-973461
|
[
"C",
"Hg"
] |
[
80,
80,
80,
80,
80,
80,
6,
6
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.301601886749268,
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"c": 8.550069808959961,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Hg3C
|
hard_negative
| false
| null | 0
| 1.510347
| 1.510347
| true
|
[
"metallic"
] | null |
mp-973464
|
[
"La",
"Er"
] |
[
57,
57,
68,
68,
68,
68,
68,
68
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 5.1325459480285645,
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"c": 9.841347694396973,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
LaEr3
|
hard_negative
| false
| null | 0
| 0.074299
| 0.074299
| true
|
[
"metallic"
] | null |
mp-973498
|
[
"In",
"Au"
] |
[
49,
49,
49,
49,
49,
49,
79,
79
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.474018096923828,
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"c": 9.728608131408691,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
In3Au
|
hard_negative
| false
| null | 0
| 0.162762
| -0.076004
| true
|
[
"metallic"
] | null |
mp-973508
|
[
"K",
"Rb"
] |
[
19,
19,
37,
37,
37,
37,
37,
37
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 7.133457660675049,
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"c": 14.238922119140625,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
KRb3
|
hard_negative
| false
| null | 0
| 0.028299
| 0.028299
| true
|
[
"metallic"
] | null |
mp-973554
|
[
"K",
"Sm"
] |
[
19,
19,
19,
19,
19,
19,
62,
62
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.906318187713623,
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"c": 13.186114311218262,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
K3Sm
|
hard_negative
| false
| null | 0
| 0.565164
| 0.565164
| true
|
[
"metallic"
] | null |
mp-973601
|
[
"I",
"Hg"
] |
[
80,
80,
53,
53,
53,
53,
53,
53
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 4.51505184173584,
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"c": 16.93054962158203,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
HgI3
|
hard_negative
| false
| null | 0
| 0.152198
| -0.271266
| true
|
[
"halide",
"metallic"
] | null |
mp-973627
|
[
"K",
"Sr"
] |
[
19,
19,
19,
19,
19,
19,
38,
38
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 6.346774101257324,
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"c": 13.697221755981445,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
K3Sr
|
hard_negative
| false
| null | 0
| 0.134678
| 0.134678
| true
|
[
"metallic"
] | null |
mp-973736
|
[
"Ge",
"As"
] |
[
32,
32,
33,
33,
33,
33,
33,
33
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 3.8141400814056396,
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"c": 11.121804237365723,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
GeAs3
|
hard_negative
| false
| null | 0
| 0.441403
| 0.394585
| true
|
[
"metallic"
] | null |
mp-973741
|
[
"Li",
"Ho"
] |
[
3,
3,
67,
67,
67,
67,
67,
67
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 4.774273872375488,
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"c": 10.152877807617188,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
LiHo3
|
hard_negative
| true
| 2
| 0
| 0.198104
| 0.198104
| true
|
[
"li",
"metallic"
] | null |
mp-973748
|
[
"Li",
"In"
] |
[
3,
3,
49,
49,
49,
49,
49,
49
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 4.476032257080078,
"b": 4.476032257080078,
"c": 9.185956001281738,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
LiIn3
|
hard_negative
| true
| 2
| 0
| 0.014985
| -0.196137
| true
|
[
"li",
"metallic"
] | null |
mp-973767
|
[
"Pm",
"Bi"
] |
[
61,
61,
83,
83,
83,
83,
83,
83
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 4.663496017456055,
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"c": 11.322826385498047,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
PmBi3
|
hard_negative
| false
| null | 0
| 0
| -0.459922
| true
|
[
"metallic"
] | null |
mp-973792
|
[
"Tl",
"Pa"
] |
[
91,
91,
91,
91,
91,
91,
81,
81
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.652818202972412,
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"c": 9.357994079589844,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Pa3Tl
|
hard_negative
| false
| null | 0
| 0.17504
| 0.17504
| true
|
[
"metallic"
] | null |
mp-973839
|
[
"Pd",
"Au"
] |
[
46,
46,
79,
79,
79,
79,
79,
79
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 4.105195045471191,
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"c": 8.00529956817627,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
PdAu3
|
hard_negative
| false
| null | 0
| 0
| -0.096255
| true
|
[
"metallic"
] | null |
mp-973881
|
[
"Pm",
"Dy"
] |
[
61,
61,
66,
66,
66,
66,
66,
66
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 5.0568647384643555,
"b": 5.0568647384643555,
"c": 10.095415115356445,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
PmDy3
|
hard_negative
| false
| null | 0
| 0.038303
| 0.038303
| true
|
[
"metallic"
] | null |
mp-973883
|
[
"Ge",
"Rh"
] |
[
32,
32,
32,
32,
32,
32,
45,
45
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.245121955871582,
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"c": 7.475307941436768,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Ge3Rh
|
hard_negative
| false
| null | 0
| 0.364683
| 0.083807
| true
|
[
"metallic"
] | null |
mp-973896
|
[
"Ni",
"I"
] |
[
28,
28,
28,
28,
28,
28,
53,
53
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.766629934310913,
"b": 3.766629934310913,
"c": 7.698997974395752,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Ni3I
|
hard_negative
| false
| null | 0
| 0.574442
| 0.431839
| true
|
[
"halide",
"metallic"
] | null |
mp-973974
|
[
"K",
"Mo"
] |
[
19,
19,
19,
19,
19,
19,
42,
42
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 6.040641784667969,
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"c": 10.709772109985352,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
K3Mo
|
hard_negative
| false
| null | 0
| 1.168562
| 1.168562
| true
|
[
"metallic"
] | null |
mp-973992
|
[
"Ho",
"Pb"
] |
[
67,
67,
67,
67,
67,
67,
82,
82
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.6926398277282715,
"b": 4.6926398277282715,
"c": 10.497615814208984,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Ho3Pb
|
hard_negative
| false
| null | 0
| 0.103609
| -0.240991
| true
|
[
"metallic"
] | null |
mp-973994
|
[
"Pa",
"Np"
] |
[
93,
93,
91,
91,
91,
91,
91,
91
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 4.325809955596924,
"b": 4.325809955596924,
"c": 9.90697956085205,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
NpPa3
|
hard_negative
| false
| null | 0
| 0.298928
| 0.298928
| true
|
[
"metallic"
] | null |
mp-974068
|
[
"Nd",
"Th"
] |
[
60,
60,
60,
60,
60,
60,
90,
90
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.154009819030762,
"b": 5.154009819030762,
"c": 10.372065544128418,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Nd3Th
|
hard_negative
| false
| null | 0
| 0.077311
| 0.077311
| true
|
[
"metallic"
] | null |
mp-974330
|
[
"S",
"Br"
] |
[
16,
16,
35,
35,
35,
35,
35,
35
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 3.88303804397583,
"b": 3.88303804397583,
"c": 16.24127960205078,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
SBr3
|
hard_negative
| false
| null | 0
| 0.193412
| 0.037628
| true
|
[
"sulfide",
"halide",
"metallic"
] | null |
mp-974332
|
[
"S",
"Br"
] |
[
16,
16,
16,
16,
16,
16,
35,
35
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.5379478931427,
"b": 3.5379478931427,
"c": 16.844112396240234,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
S3Br
|
hard_negative
| false
| null | 0
| 0.618493
| 0.462709
| true
|
[
"sulfide",
"halide",
"metallic"
] | null |
mp-974358
|
[
"Ru",
"Ir"
] |
[
77,
77,
77,
77,
77,
77,
44,
44
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.8340964317321777,
"b": 3.8340964317321777,
"c": 7.675117015838623,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Ir3Ru
|
hard_negative
| false
| null | 0
| 0
| -0.04102
| true
|
[
"metallic"
] | null |
mp-974364
|
[
"Ru",
"Au"
] |
[
44,
44,
79,
79,
79,
79,
79,
79
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 4.175692081451416,
"b": 4.175692081451416,
"c": 7.843368053436279,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
RuAu3
|
hard_negative
| false
| null | 0
| 0.365786
| 0.365786
| true
|
[
"metallic"
] | null |
mp-974368
|
[
"Rh",
"Pb"
] |
[
45,
45,
45,
45,
45,
45,
82,
82
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.074958801269531,
"b": 4.074958801269531,
"c": 7.6660051345825195,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Rh3Pb
|
hard_negative
| false
| null | 0
| 0.106354
| 0.038008
| true
|
[
"metallic"
] | null |
mp-974371
|
[
"Br",
"Rh"
] |
[
45,
45,
45,
45,
45,
45,
35,
35
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.178603649139404,
"b": 4.178603649139404,
"c": 7.061490535736084,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Rh3Br
|
hard_negative
| false
| null | 0
| 0.833832
| 0.5519
| true
|
[
"halide",
"metallic"
] | null |
mp-974376
|
[
"Rh",
"Pt"
] |
[
78,
78,
45,
45,
45,
45,
45,
45
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 3.8383164405822754,
"b": 3.8383164405822754,
"c": 7.689286231994629,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
PtRh3
|
hard_negative
| false
| null | 0
| 0
| -0.024695
| true
|
[
"metallic"
] | null |
mp-974386
|
[
"F",
"Rh"
] |
[
45,
45,
45,
45,
45,
45,
9,
9
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.10643196105957,
"b": 4.10643196105957,
"c": 6.439486026763916,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Rh3F
|
hard_negative
| false
| null | 0
| 0.717477
| 0.125934
| true
|
[
"halide",
"metallic"
] | null |
mp-974416
|
[
"W",
"Re"
] |
[
75,
75,
75,
75,
75,
75,
74,
74
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.9574859142303467,
"b": 3.9574859142303467,
"c": 7.878282070159912,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Re3W
|
hard_negative
| false
| null | 0
| 0.127502
| 0.127502
| true
|
[
"metallic"
] | null |
mp-974420
|
[
"Mo",
"Re"
] |
[
75,
75,
75,
75,
75,
75,
42,
42
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.9523119926452637,
"b": 3.9523119926452637,
"c": 7.856465816497803,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Re3Mo
|
hard_negative
| false
| null | 0
| 0.134712
| 0.108346
| true
|
[
"metallic"
] | null |
mp-974430
|
[
"Re",
"Ir"
] |
[
75,
75,
75,
75,
75,
75,
77,
77
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.8835229873657227,
"b": 3.8835229873657227,
"c": 7.762214183807373,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Re3Ir
|
hard_negative
| false
| null | 0
| 0.01333
| -0.091522
| true
|
[
"metallic"
] | null |
mp-974432
|
[
"Sn",
"Re"
] |
[
75,
75,
75,
75,
75,
75,
50,
50
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.9426660537719727,
"b": 3.9426660537719727,
"c": 8.359731674194336,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Re3Sn
|
hard_negative
| false
| null | 0
| 0.55384
| 0.55384
| true
|
[
"metallic"
] | null |
mp-974445
|
[
"Ge",
"Re"
] |
[
75,
75,
75,
75,
75,
75,
32,
32
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.8043439388275146,
"b": 3.8043439388275146,
"c": 8.285801887512207,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Re3Ge
|
hard_negative
| false
| null | 0
| 0.384077
| 0.384077
| true
|
[
"metallic"
] | null |
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