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-9545
|
[
"C",
"Tm"
] |
[
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 40
| 2
|
[
[
0.30031800270080566,
0.30031800270080566,
0.30031800270080566
],
[
0.9496819972991943,
0.44968199729919434,
0.050317998975515366
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0.19968199729919434
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0.8003180027008057,
0.19968199729919434,
0.6996819972991943
],
[
0.19968199729919434,
0.6996819972991943,
0.8003180027008057
],
[
0.050317998975515366,
0.050317998975515366,
0.050317998975515366
],
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0.8003180027008057,
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],
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0.44968199729919434,
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0.5503180027008057,
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0.19968199729919434,
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0.30031800270080566,
0.6996819972991943,
0.19968199729919434
],
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0.6996819972991943,
0.19968199729919434,
0.30031800270080566
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[
0.5503180027008057,
0.5503180027008057,
0.5503180027008057
],
[
0,
0.75,
0.04197999835014343
],
[
0,
0.75,
0.20802000164985657
],
[
0.29197999835014343,
0,
0.25
],
[
0.25,
0.29197999835014343,
0
],
[
0.20802000164985657,
0,
0.75
],
[
0.75,
0.20802000164985657,
0
],
[
0,
0.25,
0.45802000164985657
],
[
0.25,
0.45802000164985657,
0
],
[
0,
0.25,
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],
[
0.45802000164985657,
0,
0.25
],
[
0.04197999835014343,
0,
0.75
],
[
0.75,
0.04197999835014343,
0
],
[
0.5,
0.25,
0.5419800281524658
],
[
0.5,
0.25,
0.7080199718475342
],
[
0.7919800281524658,
0.5,
0.75
],
[
0.75,
0.7919800281524658,
0.5
],
[
0.7080199718475342,
0.5,
0.25
],
[
0.25,
0.7080199718475342,
0.5
],
[
0.5,
0.75,
0.9580199718475342
],
[
0.75,
0.9580199718475342,
0.5
],
[
0.5,
0.75,
0.7919800281524658
],
[
0.9580199718475342,
0.5,
0.75
],
[
0.5419800281524658,
0.5,
0.25
],
[
0.25,
0.5419800281524658,
0.5
]
] |
{
"a": 8.090317726135254,
"b": 8.090317726135254,
"c": 8.090317726135254,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 220
|
Tm2C3
|
hard_negative
| false
| null | 0
| 0.067324
| -0.457055
| true
|
[
"metallic"
] | null |
mp-10015
|
[
"Si",
"Os"
] |
[
14,
76
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 2.937788963317871,
"b": 2.937788963317871,
"c": 2.937788963317871,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
SiOs
|
hard_negative
| false
| null | 0
| 0.027129
| -0.365353
| true
|
[
"metallic"
] | null |
mp-1001788
|
[
"B",
"Zr"
] |
[
40,
5,
5,
5,
5,
5,
5
] | 7
| 2
|
[
[
0,
0,
0
],
[
0.19761399924755096,
0.5,
0.5
],
[
0.5,
0.5,
0.8023859858512878
],
[
0.5,
0.5,
0.19761399924755096
],
[
0.5,
0.19761399924755096,
0.5
],
[
0.5,
0.8023859858512878,
0.5
],
[
0.8023859858512878,
0.5,
0.5
]
] |
{
"a": 4.058773994445801,
"b": 4.058773994445801,
"c": 4.058773994445801,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ZrB6
|
hard_negative
| false
| null | 0
| 0.402276
| -0.054885
| true
|
[
"metallic"
] | null |
mp-1001834
|
[
"N",
"Hf"
] |
[
72,
7
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.816175937652588,
"b": 2.816175937652588,
"c": 2.816175937652588,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
HfN
|
hard_negative
| false
| null | 0
| 0.99135
| -0.991128
| true
|
[
"metallic"
] | null |
mp-1001843
|
[
"P",
"Ho"
] |
[
67,
15
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.4531850814819336,
"b": 3.4531850814819336,
"c": 3.4531850814819336,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
HoP
|
hard_negative
| false
| null | 0
| 0.547366
| -1.304263
| true
|
[
"metallic"
] | null |
mp-1001844
|
[
"N",
"Ho"
] |
[
67,
7
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.980329990386963,
"b": 2.980329990386963,
"c": 2.980329990386963,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
HoN
|
hard_negative
| false
| null | 0
| 0.938199
| -1.121465
| true
|
[
"metallic"
] | null |
mp-1001913
|
[
"Ho",
"Bi"
] |
[
67,
83
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.8830220699310303,
"b": 3.8830220699310303,
"c": 3.8830220699310303,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
HoBi
|
hard_negative
| false
| null | 0
| 0.269878
| -0.775401
| true
|
[
"metallic"
] | null |
mp-1001917
|
[
"As",
"Ho"
] |
[
67,
33
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.560889959335327,
"b": 3.560889959335327,
"c": 3.560889959335327,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
HoAs
|
hard_negative
| false
| null | 0
| 0.481825
| -1.316794
| true
|
[
"metallic"
] | null |
mp-1001918
|
[
"C",
"Hf"
] |
[
72,
6
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.896251916885376,
"b": 2.896251916885376,
"c": 2.896251916885376,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
HfC
|
hard_negative
| false
| null | 0
| 1.339074
| 0.216178
| true
|
[
"metallic"
] | null |
mp-1002105
|
[
"N",
"V"
] |
[
23,
7
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.5481040477752686,
"b": 2.5481040477752686,
"c": 2.5481040477752686,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
VN
|
hard_negative
| false
| null | 0
| 0.678369
| -0.674159
| true
|
[
"metallic"
] | null |
mp-1002106
|
[
"Pd",
"Hf"
] |
[
72,
46
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.30558443069458,
"b": 3.30558443069458,
"c": 3.30558443069458,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
HfPd
|
hard_negative
| false
| null | 0
| 0.103405
| -0.602906
| true
|
[
"metallic"
] | null |
mp-1002109
|
[
"V",
"Co"
] |
[
23,
27
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.890427827835083,
"b": 2.890427827835083,
"c": 2.890427827835083,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
VCo
|
hard_negative
| false
| null | 0
| 0
| -0.149045
| true
|
[
"metallic"
] | null |
mp-1002117
|
[
"N",
"Tc"
] |
[
43,
7
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.6810719966888428,
"b": 2.6810719966888428,
"c": 2.6810719966888428,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TcN
|
hard_negative
| false
| null | 0
| 0.764661
| 0.589942
| true
|
[
"metallic"
] | null |
mp-1002122
|
[
"Hf",
"Ir"
] |
[
72,
77
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.2621147632598877,
"b": 3.2621147632598877,
"c": 3.2621147632598877,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
HfIr
|
hard_negative
| false
| null | 0
| 0.042428
| -0.905559
| true
|
[
"metallic"
] | null |
mp-1002183
|
[
"B",
"Tc"
] |
[
43,
5
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.7334060668945312,
"b": 2.7334060668945312,
"c": 2.7334060668945312,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TcB
|
hard_negative
| false
| null | 0
| 0.52084
| 0.104597
| true
|
[
"metallic"
] | null |
mp-1002207
|
[
"N",
"Re"
] |
[
75,
7
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.7141239643096924,
"b": 2.7141239643096924,
"c": 2.7141239643096924,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ReN
|
hard_negative
| false
| null | 0
| 1.133216
| 1.073901
| true
|
[
"metallic"
] | null |
mp-1002210
|
[
"S",
"Eu"
] |
[
63,
16
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.555928945541382,
"b": 3.555928945541382,
"c": 3.555928945541382,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
EuS
|
hard_negative
| false
| null | 0
| 0.33348
| -2.129086
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1002220
|
[
"Sb",
"Tm"
] |
[
69,
51
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.756588935852051,
"b": 3.756588935852051,
"c": 3.756588935852051,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TmSb
|
hard_negative
| false
| null | 0
| 0.346966
| -0.945356
| true
|
[
"metallic"
] | null |
mp-1002223
|
[
"P",
"Dy"
] |
[
66,
15
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.4720890522003174,
"b": 3.4720890522003174,
"c": 3.4720890522003174,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
DyP
|
hard_negative
| false
| null | 0
| 0.540332
| -1.316034
| true
|
[
"metallic"
] | null |
mp-1002224
|
[
"P",
"Er"
] |
[
68,
15
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.436716079711914,
"b": 3.436716079711914,
"c": 3.436716079711914,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ErP
|
hard_negative
| false
| null | 0
| 0.553666
| -1.288526
| true
|
[
"metallic"
] | null |
mp-1002226
|
[
"As",
"Er"
] |
[
68,
33
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.547400951385498,
"b": 3.547400951385498,
"c": 3.547400951385498,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ErAs
|
hard_negative
| false
| null | 0
| 0.49037
| -1.291079
| true
|
[
"metallic"
] | null |
mp-1002228
|
[
"C",
"Pt"
] |
[
78,
6
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.8160510063171387,
"b": 2.8160510063171387,
"c": 2.8160510063171387,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
PtC
|
hard_negative
| false
| null | 0
| 2.009089
| 2.009089
| true
|
[
"metallic"
] | null |
mp-1002229
|
[
"N",
"Er"
] |
[
68,
7
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.9641621112823486,
"b": 2.9641621112823486,
"c": 2.9641621112823486,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ErN
|
hard_negative
| false
| null | 0
| 0.956744
| -1.142865
| true
|
[
"metallic"
] | null |
mp-1002230
|
[
"Bi",
"Pu"
] |
[
94,
83
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.8831162452697754,
"b": 3.8831162452697754,
"c": 3.8831162452697754,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
PuBi
|
hard_negative
| false
| null | 0
| 0.097359
| -0.64167
| true
|
[
"metallic"
] | null |
mp-1004
|
[
"Si",
"Nb"
] |
[
41,
41,
41,
14
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.083868980407715,
"b": 4.083868980407715,
"c": 4.083868980407715,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Nb3Si
|
hard_negative
| false
| null | 0
| 0.21957
| -0.262573
| true
|
[
"metallic"
] | null |
mp-1004377
|
[
"B",
"Hf"
] |
[
72,
5,
5,
5,
5,
5,
5
] | 7
| 2
|
[
[
0,
0,
0
],
[
0.19684000313282013,
0.5,
0.5
],
[
0.5,
0.5,
0.8031600117683411
],
[
0.5,
0.5,
0.19684000313282013
],
[
0.5,
0.19684000313282013,
0.5
],
[
0.5,
0.8031600117683411,
0.5
],
[
0.8031600117683411,
0.5,
0.5
]
] |
{
"a": 4.036159992218018,
"b": 4.036159992218018,
"c": 4.036159992218018,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
HfB6
|
hard_negative
| false
| null | 0
| 0.535675
| 0.07074
| true
|
[
"metallic"
] | null |
mp-1005719
|
[
"Sm",
"Np"
] |
[
62,
62,
62,
93
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] |
{
"a": 5.035356044769287,
"b": 5.035356044769287,
"c": 5.035356044769287,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Sm3Np
|
hard_negative
| false
| null | 0
| 0.369702
| 0.369702
| true
|
[
"metallic"
] | null |
mp-1005727
|
[
"Tm",
"Np"
] |
[
69,
93,
93,
93
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.616898059844971,
"b": 4.616898059844971,
"c": 4.616898059844971,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TmNp3
|
hard_negative
| false
| null | 0
| 0.670957
| 0.670957
| true
|
[
"metallic"
] | null |
mp-1006115
|
[
"Ho",
"Pu"
] |
[
67,
67,
67,
94
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] |
{
"a": 4.956636905670166,
"b": 4.956636905670166,
"c": 4.956636905670166,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Ho3Pu
|
hard_negative
| false
| null | 0
| 0.652568
| 0.652568
| true
|
[
"metallic"
] | null |
mp-1006245
|
[
"Er",
"Np"
] |
[
68,
93,
93,
93
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.691812992095947,
"b": 4.691812992095947,
"c": 4.691812992095947,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ErNp3
|
hard_negative
| false
| null | 0
| 0.683811
| 0.683811
| true
|
[
"metallic"
] | null |
mp-1006246
|
[
"Ce",
"Sm"
] |
[
58,
62,
62,
62
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.075378894805908,
"b": 5.075378894805908,
"c": 5.075378894805908,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CeSm3
|
hard_negative
| false
| null | 0
| 0.077931
| 0.077931
| true
|
[
"metallic"
] | null |
mp-1006330
|
[
"Cu",
"Ce"
] |
[
58,
58,
58,
29
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] |
{
"a": 4.586054801940918,
"b": 4.586054801940918,
"c": 4.586054801940918,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Ce3Cu
|
hard_negative
| false
| null | 0
| 0.212659
| 0.171097
| true
|
[
"metallic"
] | null |
mp-1006883
|
[
"Co",
"Ni"
] |
[
27,
28
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 2.8021929264068604,
"b": 2.8021929264068604,
"c": 2.8021929264068604,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CoNi
|
hard_negative
| false
| null | 0
| 0.169578
| 0.154102
| true
|
[
"metallic"
] | null |
mp-1006884
|
[
"Co",
"Mo"
] |
[
27,
42
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 2.999743938446045,
"b": 2.999743938446045,
"c": 2.999743938446045,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CoMo
|
hard_negative
| false
| null | 0
| 0.291092
| 0.291092
| true
|
[
"metallic"
] | null |
mp-1006886
|
[
"S",
"Ce"
] |
[
58,
16
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.5125010013580322,
"b": 3.5125010013580322,
"c": 3.5125010013580322,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CeS
|
hard_negative
| false
| null | 0
| 0.372125
| -1.869643
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1007656
|
[
"Pd",
"Hf"
] |
[
72,
46,
46,
46
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 3.9785711765289307,
"b": 3.9785711765289307,
"c": 3.9785711765289307,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
HfPd3
|
hard_negative
| false
| null | 0
| 0.014758
| -0.881713
| true
|
[
"metallic"
] | null |
mp-1007657
|
[
"Ru",
"Hf"
] |
[
72,
44,
44,
44
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 3.955773115158081,
"b": 3.955773115158081,
"c": 3.955773115158081,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
HfRu3
|
hard_negative
| false
| null | 0
| 0.190134
| -0.261035
| true
|
[
"metallic"
] | null |
mp-1007690
|
[
"Pt",
"Hg"
] |
[
80,
78,
78,
78
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.072569847106934,
"b": 4.072569847106934,
"c": 4.072569847106934,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
HgPt3
|
hard_negative
| false
| null | 0
| 0.102996
| 0.064539
| true
|
[
"metallic"
] | null |
mp-1007693
|
[
"Hf",
"Os"
] |
[
72,
76,
76,
76
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 3.9735610485076904,
"b": 3.9735610485076904,
"c": 3.9735610485076904,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
HfOs3
|
hard_negative
| false
| null | 0
| 0.259099
| -0.163858
| true
|
[
"metallic"
] | null |
mp-1007730
|
[
"Al",
"Hf"
] |
[
72,
13,
13,
13
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 4.059419631958008,
"b": 4.059419631958008,
"c": 4.059419631958008,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
HfAl3
|
hard_negative
| false
| null | 0
| 0.026836
| -0.410447
| true
|
[
"metallic"
] | null |
mp-1007819
|
[
"Co",
"W"
] |
[
27,
74
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.005228042602539,
"b": 3.005228042602539,
"c": 3.005228042602539,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CoW
|
hard_negative
| false
| null | 0
| 0.353818
| 0.353818
| true
|
[
"metallic"
] | null |
mp-1007852
|
[
"Fe",
"Co"
] |
[
26,
27,
27,
27
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 3.535702705383301,
"b": 3.535702705383301,
"c": 3.535702705383301,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
FeCo3
|
hard_negative
| false
| null | 0
| 0.056625
| 0.028938
| true
|
[
"metallic"
] | null |
mp-1007974
|
[
"Cr",
"Ni"
] |
[
24,
28,
28,
28
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 3.544564962387085,
"b": 3.544564962387085,
"c": 3.544564962387085,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CrNi3
|
hard_negative
| false
| null | 0
| 0.00795
| 0.00795
| true
|
[
"metallic"
] | null |
mp-1008
|
[
"Ni",
"Hg"
] |
[
28,
80
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.1523540019989014,
"b": 3.1523540019989014,
"c": 3.1523540019989014,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
NiHg
|
hard_negative
| false
| null | 0
| 0.218531
| 0.218531
| true
|
[
"metallic"
] | null |
mp-1008274
|
[
"Co",
"W"
] |
[
27,
27,
27,
74
] | 4
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.566873073577881,
"b": 3.566873073577881,
"c": 3.566873073577881,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Co3W
|
hard_negative
| false
| null | 0
| 0.14703
| 0.14703
| true
|
[
"metallic"
] | null |
mp-1008278
|
[
"Cr",
"Ni"
] |
[
24,
24,
24,
28
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.5692710876464844,
"b": 3.5692710876464844,
"c": 3.5692710876464844,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Cr3Ni
|
hard_negative
| false
| null | 0
| 0.157265
| 0.157265
| true
|
[
"metallic"
] | null |
mp-1008279
|
[
"Co",
"Mo"
] |
[
27,
27,
27,
42
] | 4
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.562666416168213,
"b": 3.562666416168213,
"c": 3.562666416168213,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Co3Mo
|
hard_negative
| false
| null | 0
| 0.18429
| 0.18429
| true
|
[
"metallic"
] | null |
mp-1008280
|
[
"Cr",
"Co"
] |
[
24,
27,
27,
27
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 3.5399720668792725,
"b": 3.5399720668792725,
"c": 3.5399720668792725,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CrCo3
|
hard_negative
| false
| null | 0
| 0.155228
| 0.155228
| true
|
[
"metallic"
] | null |
mp-1008285
|
[
"Cr",
"Fe"
] |
[
24,
24,
24,
26
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.5726799964904785,
"b": 3.5726799964904785,
"c": 3.5726799964904785,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Cr3Fe
|
hard_negative
| false
| null | 0
| 0.259411
| 0.259411
| true
|
[
"metallic"
] | null |
mp-1008349
|
[
"Co",
"Ni"
] |
[
27,
27,
27,
28
] | 4
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.496518850326538,
"b": 3.496518850326538,
"c": 3.496518850326538,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Co3Ni
|
hard_negative
| false
| null | 0
| 0.015651
| -0.007563
| true
|
[
"metallic"
] | null |
mp-1008489
|
[
"N",
"Cd"
] |
[
48,
7
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.9868369102478027,
"b": 2.9868369102478027,
"c": 2.9868369102478027,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CdN
|
hard_negative
| false
| null | 0
| 1.173689
| 1.173689
| true
|
[
"metallic"
] | null |
mp-1008554
|
[
"Al",
"V"
] |
[
13,
13,
13,
23
] | 4
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.9053521156311035,
"b": 3.9053521156311035,
"c": 3.9053521156311035,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Al3V
|
hard_negative
| false
| null | 0
| 0.138591
| -0.205302
| true
|
[
"metallic"
] | null |
mp-1008555
|
[
"Al",
"Cu"
] |
[
13,
29,
29,
29
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 3.6373767852783203,
"b": 3.6373767852783203,
"c": 3.6373767852783203,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
AlCu3
|
hard_negative
| false
| null | 0
| 0.008517
| -0.193452
| true
|
[
"metallic"
] | null |
mp-1008630
|
[
"C",
"W"
] |
[
74,
6
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.733433961868286,
"b": 2.733433961868286,
"c": 2.733433961868286,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
WC
|
hard_negative
| false
| null | 0
| 0.898999
| 0.745458
| true
|
[
"metallic"
] | null |
mp-1008650
|
[
"Se",
"Ce"
] |
[
58,
34
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.6476221084594727,
"b": 3.6476221084594727,
"c": 3.6476221084594727,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CeSe
|
hard_negative
| false
| null | 0
| 0.256403
| -1.792475
| true
|
[
"metallic"
] | null |
mp-1008752
|
[
"Te",
"Ce"
] |
[
58,
52
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.8609390258789062,
"b": 3.8609390258789062,
"c": 3.8609390258789062,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CeTe
|
hard_negative
| false
| null | 0
| 0.118343
| -1.453523
| true
|
[
"metallic"
] | null |
mp-1008923
|
[
"N",
"Cu"
] |
[
29,
7
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.6069860458374023,
"b": 2.6069860458374023,
"c": 2.6069860458374023,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CuN
|
hard_negative
| false
| null | 0
| 1.220494
| 1.220494
| true
|
[
"metallic"
] | null |
mp-1008924
|
[
"Sb",
"Dy"
] |
[
66,
51
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.803518056869507,
"b": 3.803518056869507,
"c": 3.803518056869507,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
DySb
|
hard_negative
| false
| null | 0
| 0.341895
| -0.872668
| true
|
[
"metallic"
] | null |
mp-1008928
|
[
"Se",
"Eu"
] |
[
63,
34
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.776021957397461,
"b": 3.776021957397461,
"c": 3.776021957397461,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
EuSe
|
hard_negative
| false
| null | 0
| 0.293429
| -2.063869
| true
|
[
"metallic"
] | null |
mp-1008931
|
[
"Sb",
"Er"
] |
[
68,
51
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.7739179134368896,
"b": 3.7739179134368896,
"c": 3.7739179134368896,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ErSb
|
hard_negative
| false
| null | 0
| 0.346587
| -0.964486
| true
|
[
"metallic"
] | null |
mp-1008985
|
[
"N",
"Co"
] |
[
27,
7
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.5213119983673096,
"b": 2.5213119983673096,
"c": 2.5213119983673096,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CoN
|
hard_negative
| false
| null | 0
| 0.872395
| 0.872395
| true
|
[
"metallic"
] | null |
mp-1008998
|
[
"S",
"La"
] |
[
57,
16
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.5754520893096924,
"b": 3.5754520893096924,
"c": 3.5754520893096924,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
LaS
|
hard_negative
| false
| null | 0
| 0.319615
| -2.110797
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1008999
|
[
"Se",
"La"
] |
[
57,
34
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.71357798576355,
"b": 3.71357798576355,
"c": 3.71357798576355,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
LaSe
|
hard_negative
| false
| null | 0
| 0.243305
| -2.020678
| true
|
[
"metallic"
] | null |
mp-1009005
|
[
"N",
"Ir"
] |
[
77,
7
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.756920099258423,
"b": 2.756920099258423,
"c": 2.756920099258423,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
IrN
|
hard_negative
| false
| null | 0
| 1.499975
| 1.499975
| true
|
[
"metallic"
] | null |
mp-1009007
|
[
"Sb",
"Lu"
] |
[
71,
51
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.7410290241241455,
"b": 3.7410290241241455,
"c": 3.7410290241241455,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
LuSb
|
hard_negative
| false
| null | 0
| 0.349542
| -0.883673
| true
|
[
"metallic"
] | null |
mp-1009008
|
[
"Te",
"La"
] |
[
57,
52
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.936091899871826,
"b": 3.936091899871826,
"c": 3.936091899871826,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
LaTe
|
hard_negative
| false
| null | 0
| 0.12929
| -1.675274
| true
|
[
"metallic"
] | null |
mp-1009009
|
[
"Li",
"F"
] |
[
3,
9
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.55953311920166,
"b": 2.55953311920166,
"c": 2.55953311920166,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
LiF
|
electrolyte_relevant
| true
| 1
| 7.5593
| 0.287542
| -2.901403
| false
|
[
"li",
"halide",
"electrolyte_candidate"
] | null |
mp-1009016
|
[
"As",
"Lu"
] |
[
71,
33
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.5094590187072754,
"b": 3.5094590187072754,
"c": 3.5094590187072754,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
LuAs
|
hard_negative
| false
| null | 0
| 0.499152
| -1.23753
| true
|
[
"metallic"
] | null |
mp-1009017
|
[
"Sb",
"Ho"
] |
[
67,
51
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.7920889854431152,
"b": 3.7920889854431152,
"c": 3.7920889854431152,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
HoSb
|
hard_negative
| false
| null | 0
| 0.34497
| -0.997529
| true
|
[
"metallic"
] | null |
mp-1009018
|
[
"Ag",
"In"
] |
[
49,
47
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.4647886753082275,
"b": 3.4647886753082275,
"c": 3.4647886753082275,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
InAg
|
hard_negative
| false
| null | 0
| 0.106581
| 0.054609
| true
|
[
"metallic"
] | null |
mp-1009019
|
[
"N",
"Fe"
] |
[
26,
7
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.564582109451294,
"b": 2.564582109451294,
"c": 2.564582109451294,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
FeN
|
hard_negative
| false
| null | 0
| 0.866389
| 0.552644
| true
|
[
"metallic"
] | null |
mp-1009127
|
[
"O",
"Mg"
] |
[
12,
8
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.661370038986206,
"b": 2.661370038986206,
"c": 2.661370038986206,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
MgO
|
general_inorganic
| false
| null | 2.2579
| 0.748438
| -2.289871
| false
|
[
"oxide"
] | null |
mp-1009128
|
[
"N",
"Mn"
] |
[
25,
7
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.5306990146636963,
"b": 2.5306990146636963,
"c": 2.5306990146636963,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
MnN
|
hard_negative
| false
| null | 0
| 0.722964
| 0.396352
| true
|
[
"metallic"
] | null |
mp-1009133
|
[
"Mn",
"Co"
] |
[
25,
27
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.853600025177002,
"b": 2.853600025177002,
"c": 2.853600025177002,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
MnCo
|
hard_negative
| false
| null | 0
| 0
| -0.013308
| true
|
[
"metallic"
] | null |
mp-1009206
|
[
"Mn",
"Sn"
] |
[
25,
50
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.434117078781128,
"b": 3.434117078781128,
"c": 3.434117078781128,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
MnSn
|
hard_negative
| false
| null | 0
| 0.132235
| 0.132235
| true
|
[
"metallic"
] | null |
mp-1009207
|
[
"Mn",
"Sb"
] |
[
25,
51
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.366446018218994,
"b": 3.366446018218994,
"c": 3.366446018218994,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
MnSb
|
hard_negative
| false
| null | 0
| 0.329183
| 0.025595
| true
|
[
"metallic"
] | null |
mp-1009220
|
[
"H",
"Na"
] |
[
11,
1
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.9551239013671875,
"b": 2.9551239013671875,
"c": 2.9551239013671875,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
NaH
|
general_inorganic
| false
| null | 1.033
| 0.157427
| -0.135476
| false
| null | null |
mp-1009237
|
[
"N",
"Nd"
] |
[
60,
7
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.1294689178466797,
"b": 3.1294689178466797,
"c": 3.1294689178466797,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
NdN
|
hard_negative
| false
| null | 0
| 0.781524
| -0.851177
| true
|
[
"metallic"
] | null |
mp-1009264
|
[
"Co",
"Nb"
] |
[
41,
27
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.0820300579071045,
"b": 3.0820300579071045,
"c": 3.0820300579071045,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
NbCo
|
hard_negative
| false
| null | 0
| 0.133433
| -0.025045
| true
|
[
"metallic"
] | null |
mp-1009459
|
[
"C",
"Nb"
] |
[
41,
6
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.8064329624176025,
"b": 2.8064329624176025,
"c": 2.8064329624176025,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
NbC
|
hard_negative
| false
| null | 0
| 0.958871
| 0.393227
| true
|
[
"metallic"
] | null |
mp-1009471
|
[
"N",
"Nb"
] |
[
41,
7
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.7592899799346924,
"b": 2.7592899799346924,
"c": 2.7592899799346924,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
NbN
|
hard_negative
| false
| null | 0
| 0.640372
| -0.60642
| true
|
[
"metallic"
] | null |
mp-1009483
|
[
"N",
"Ni"
] |
[
28,
7
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.5377109050750732,
"b": 2.5377109050750732,
"c": 2.5377109050750732,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
NiN
|
hard_negative
| false
| null | 0
| 0.970173
| 0.970173
| true
|
[
"metallic"
] | null |
mp-1009485
|
[
"N",
"Cr"
] |
[
24,
7
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.521433115005493,
"b": 2.521433115005493,
"c": 2.521433115005493,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CrN
|
hard_negative
| false
| null | 0
| 0.678804
| -0.070383
| true
|
[
"metallic"
] | null |
mp-1009493
|
[
"N",
"Np"
] |
[
93,
7
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.9947168827056885,
"b": 2.9947168827056885,
"c": 2.9947168827056885,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
NpN
|
hard_negative
| false
| null | 0
| 0.634178
| -0.99438
| true
|
[
"metallic"
] | null |
mp-1009537
|
[
"C",
"Os"
] |
[
76,
6
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.697561025619507,
"b": 2.697561025619507,
"c": 2.697561025619507,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
OsC
|
hard_negative
| false
| null | 0
| 1.479516
| 1.479516
| true
|
[
"metallic"
] | null |
mp-1009596
|
[
"N",
"Pd"
] |
[
46,
7
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.77833890914917,
"b": 2.77833890914917,
"c": 2.77833890914917,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
PdN
|
hard_negative
| false
| null | 0
| 1.334285
| 1.334285
| true
|
[
"metallic"
] | null |
mp-1009640
|
[
"N",
"Pr"
] |
[
59,
7
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.1608428955078125,
"b": 3.1608428955078125,
"c": 3.1608428955078125,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
PrN
|
hard_negative
| false
| null | 0
| 0.760048
| -0.785746
| true
|
[
"metallic"
] | null |
mp-1009731
|
[
"C",
"Re"
] |
[
75,
6
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.700654983520508,
"b": 2.700654983520508,
"c": 2.700654983520508,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ReC
|
hard_negative
| false
| null | 0
| 1.114993
| 1.074985
| true
|
[
"metallic"
] | null |
mp-1009748
|
[
"C",
"Sc"
] |
[
21,
6
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.8790769577026367,
"b": 2.8790769577026367,
"c": 2.8790769577026367,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ScC
|
hard_negative
| false
| null | 0
| 0.839815
| 0.256917
| true
|
[
"metallic"
] | null |
mp-1009819
|
[
"O",
"Sr"
] |
[
38,
8
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.1417040824890137,
"b": 3.1417040824890137,
"c": 3.1417040824890137,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
SrO
|
general_inorganic
| false
| null | 2.7426
| 0.415379
| -2.660245
| false
|
[
"oxide"
] | null |
mp-1009826
|
[
"Co",
"Ta"
] |
[
73,
27
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.068398952484131,
"b": 3.068398952484131,
"c": 3.068398952484131,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TaCo
|
hard_negative
| false
| null | 0
| 0.135136
| -0.101807
| true
|
[
"metallic"
] | null |
mp-1009831
|
[
"N",
"Ta"
] |
[
73,
7
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.754331111907959,
"b": 2.754331111907959,
"c": 2.754331111907959,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TaN
|
hard_negative
| false
| null | 0
| 0.81628
| -0.542426
| true
|
[
"metallic"
] | null |
mp-1009835
|
[
"C",
"Ta"
] |
[
73,
6
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.7972469329833984,
"b": 2.7972469329833984,
"c": 2.7972469329833984,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TaC
|
hard_negative
| false
| null | 0
| 1.032564
| 0.373104
| true
|
[
"metallic"
] | null |
mp-1009836
|
[
"N",
"Zr"
] |
[
40,
7
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.8537909984588623,
"b": 2.8537909984588623,
"c": 2.8537909984588623,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ZrN
|
hard_negative
| false
| null | 0
| 0.885764
| -1.089743
| true
|
[
"metallic"
] | null |
mp-1009839
|
[
"Al",
"Tb"
] |
[
65,
13
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.601771116256714,
"b": 3.601771116256714,
"c": 3.601771116256714,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TbAl
|
hard_negative
| false
| null | 0
| 0.041335
| -0.444238
| true
|
[
"metallic"
] | null |
mp-1009878
|
[
"C",
"Zr"
] |
[
40,
6
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.934767961502075,
"b": 2.934767961502075,
"c": 2.934767961502075,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ZrC
|
hard_negative
| false
| null | 0
| 1.219417
| 0.205764
| true
|
[
"metallic"
] | null |
mp-1010071
|
[
"Cr",
"Co"
] |
[
24,
27
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.8512051105499268,
"b": 2.8512051105499268,
"c": 2.8512051105499268,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CrCo
|
hard_negative
| false
| null | 0
| 0.153561
| 0.153561
| true
|
[
"metallic"
] | null |
mp-1010161
|
[
"As",
"Dy"
] |
[
66,
33
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.5765058994293213,
"b": 3.5765058994293213,
"c": 3.5765058994293213,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
DyAs
|
hard_negative
| false
| null | 0
| 0.476293
| -1.334286
| true
|
[
"metallic"
] | null |
mp-1010953
|
[
"Mg",
"Ni"
] |
[
12,
28
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.0078210830688477,
"b": 3.0078210830688477,
"c": 3.0078210830688477,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
MgNi
|
hard_negative
| false
| null | 0
| 0.044288
| -0.13747
| true
|
[
"metallic"
] | null |
mp-10110
|
[
"Si",
"Rh"
] |
[
14,
45
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 2.9830079078674316,
"b": 2.9830079078674316,
"c": 2.9830079078674316,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
SiRh
|
hard_negative
| false
| null | 0
| 0.284019
| -0.55685
| true
|
[
"metallic"
] | null |
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